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Ticket #14942: 7353.mol2

File 7353.mol2, 41.6 KB (added by RKrishnan@…, 19 months ago)
Added by email2trac

Line
1	@<TRIPOS>MOLECULE
2	PLK1-bcx7353
3	41 45 1 0 0
4	SMALL
5	USER_CHARGES
6
7
8	@<TRIPOS>ATOM
9	1 N -9.7430 -7.2150 -22.3660 N.1 1 <1> 0.0000
10	2 C -9.7270 -6.7600 -21.3190 C.1 1 <1> 0.0000
11	3 C -9.6970 -6.2090 -19.9920 C.ar 1 <1> 0.0000
12	4 C -9.8920 -7.0480 -18.8940 C.ar 1 <1> 0.0000
13	5 C -9.4430 -4.8530 -19.7810 C.ar 1 <1> 0.0000
14	6 C -9.3640 -4.3530 -18.4860 C.ar 1 <1> 0.0000
15	7 C -9.5440 -5.1980 -17.3950 C.ar 1 <1> 0.0000
16	8 C -9.8200 -6.5540 -17.5930 C.ar 1 <1> 0.0000
17	9 C -10.0460 -7.5340 -16.4550 C.3 1 <1> 0.0000
18	10 N -8.7660 -7.8420 -15.8320 N.4 1 <1> 1.0000
19	11 C -8.9110 -9.1470 -15.1980 C.3 1 <1> 0.0000
20	12 C -7.9100 -9.1440 -14.0380 C.3 1 <1> 0.0000
21	13 C -8.2230 -10.0950 -12.9230 C.3 1 <1> 0.0000
22	14 C -8.4300 -8.6110 -12.7360 C.3 1 <1> 0.0000
23	15 C -10.9920 -6.9450 -15.4180 C.ar 1 <1> 0.0000
24	16 C -10.5380 -6.1970 -14.3230 C.ar 1 <1> 0.0000
25	17 C -12.3610 -7.1980 -15.5660 C.ar 1 <1> 0.0000
26	18 C -13.2750 -6.7400 -14.6190 C.ar 1 <1> 0.0000
27	19 C -12.8080 -6.0340 -13.5220 C.ar 1 <1> 0.0000
28	20 F -13.6980 -5.6460 -12.5790 F 1 <1> 0.0000
29	21 C -11.4480 -5.7570 -13.3650 C.ar 1 <1> 0.0000
30	22 N -10.9620 -5.1270 -12.2020 N.am 1 <1> 0.0000
31	23 C -11.4100 -3.9000 -11.7670 C.2 1 <1> 0.0000
32	24 O -11.5310 -2.9900 -12.5830 O.2 1 <1> 0.0000
33	25 C -11.7140 -3.8280 -10.3560 C.2 1 <1> 0.0000
34	26 C -11.7410 -4.8220 -9.4250 C.2 1 <1> 0.0000
35	27 C -12.1410 -4.2700 -8.2210 C.2 1 <1> 0.0000
36	28 C -12.2880 -5.0520 -6.9180 C.3 1 <1> 0.0000
37	29 F -12.9150 -4.3230 -5.9840 F 1 <1> 0.0000
38	30 F -12.9970 -6.1720 -7.1430 F 1 <1> 0.0000
39	31 F -11.0700 -5.3900 -6.4680 F 1 <1> 0.0000
40	32 N -12.3520 -2.9830 -8.3640 N.2 1 <1> 0.0000
41	33 N -12.0870 -2.7030 -9.6690 N.pl3 1 <1> 0.0000
42	34 C -12.1010 -1.3450 -10.1120 C.ar 1 <1> 0.0000
43	35 C -10.8850 -0.6770 -10.2050 C.ar 1 <1> 0.0000
44	36 C -13.3110 -0.6960 -10.3400 C.ar 1 <1> 0.0000
45	37 C -13.2940 0.6690 -10.6020 C.ar 1 <1> 0.0000
46	38 C -12.0860 1.3640 -10.6420 C.ar 1 <1> 0.0000
47	39 C -10.8760 0.6990 -10.4370 C.ar 1 <1> 0.0000
48	40 C -9.5840 1.4900 -10.4620 C.3 1 <1> 0.0000
49	41 N -8.8390 1.0580 -9.3060 N.4 1 <1> 1.0000
50	@<TRIPOS>BOND
51	1 1 2 3
52	2 2 3 1
53	3 3 4 ar
54	4 3 5 ar
55	5 4 8 ar
56	6 5 6 ar
57	7 6 7 ar
58	8 7 8 ar
59	9 8 9 1
60	10 9 10 1
61	11 9 15 1
62	12 10 11 1
63	13 11 12 1
64	14 12 13 1
65	15 12 14 1
66	16 13 14 1
67	17 15 16 ar
68	18 15 17 ar
69	19 16 21 ar
70	20 17 18 ar
71	21 18 19 ar
72	22 19 20 1
73	23 19 21 ar
74	24 21 22 1
75	25 22 23 am
76	26 23 24 2
77	27 23 25 1
78	28 25 26 2
79	29 25 33 1
80	30 26 27 1
81	31 27 28 1
82	32 27 32 2
83	33 28 29 1
84	34 28 30 1
85	35 28 31 1
86	36 32 33 1
87	37 33 34 1
88	38 34 35 ar
89	39 34 36 ar
90	40 35 39 ar
91	41 36 37 ar
92	42 37 38 ar
93	43 38 39 ar
94	44 39 40 1
95	45 40 41 1
96	@<TRIPOS>SUBSTRUCTURE
97	1 ** 22 GROUP 4 ** 0
98	@<TRIPOS>PROPERTY_DATA
99	rseq \| 1
100	mseq \| 1
101	S \| -9.4195728302002
102	rmsd_refine \| 4.88322973251343
103	E_conf \| 101.915077209473
104	E_place \| -682.553527832031
105	E_score1 \| 1.55451726913452
106	E_refine \| -66.901741027832
107	E_score2 \| -9.4195728302002
108	PLIF_pronum \| 1
109	PLIF_raw \| [[66,66,66,66,66,1,42,51,15,66,66,8,8,8,8,8,8,8,8,8,8,8],[2826,2827,2839,3238,3246,1395,3210,2850,3229,2826,2827,3193,3199,3198,3196,3194,3198,3206,3204,3202,3200,3199],[189,189,190,219,220,98,216,192,217,189,189,215,215,215,215,215,215,215,215,215,215,215],[1,1,3,3,1,4,4,4,7,7,7,10,10,10,10,10,10,10,10,10,10,10],[2.5,6.2,5.9,9,0.8,0.8,0.7,2,0.5867654109,3.546849338,5.27085263,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5]]
110	FP:PLIF \| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
111	PLIF_ligidx \| [1,[66,66],[66,66],[66,66],[66,66],66,66,51,51,[8,8,8,8,8,8,8,8,8,8,8],42,15,66,66,66]
112
113	# MOE 2022.02 (io_trps.svl 2020.11)
114
115	@<TRIPOS>MOLECULE
116	PLK1-bcx7353
117	41 45 1 0 0
118	SMALL
119	USER_CHARGES
120
121
122	@<TRIPOS>ATOM
123	1 N -9.3360 1.9210 -10.1690 N.1 1 <1> 0.0000
124	2 C -10.1470 1.1230 -10.2450 C.1 1 <1> 0.0000
125	3 C -11.1560 0.1050 -10.3480 C.ar 1 <1> 0.0000
126	4 C -10.7760 -1.2330 -10.4530 C.ar 1 <1> 0.0000
127	5 C -12.5110 0.4330 -10.3420 C.ar 1 <1> 0.0000
128	6 C -13.4680 -0.5730 -10.4210 C.ar 1 <1> 0.0000
129	7 C -13.0780 -1.9070 -10.5040 C.ar 1 <1> 0.0000
130	8 C -11.7270 -2.2470 -10.5360 C.ar 1 <1> 0.0000
131	9 C -11.2530 -3.6880 -10.5890 C.3 1 <1> 0.0000
132	10 N -11.5930 -4.2400 -9.2810 N.4 1 <1> 1.0000
133	11 C -10.9490 -5.5430 -9.1520 C.3 1 <1> 0.0000
134	12 C -11.5070 -6.1150 -7.8410 C.3 1 <1> 0.0000
135	13 C -11.0690 -5.4330 -6.5800 C.3 1 <1> 0.0000
136	14 C -10.5050 -6.7840 -6.9480 C.3 1 <1> 0.0000
137	15 C -11.9400 -4.4750 -11.7170 C.ar 1 <1> 0.0000
138	16 C -11.4130 -4.3900 -13.0130 C.ar 1 <1> 0.0000
139	17 C -13.0570 -5.2980 -11.4820 C.ar 1 <1> 0.0000
140	18 C -13.5900 -6.0830 -12.5000 C.ar 1 <1> 0.0000
141	19 C -13.0330 -6.0130 -13.7650 C.ar 1 <1> 0.0000
142	20 F -13.5590 -6.7900 -14.7470 F 1 <1> 0.0000
143	21 C -11.9790 -5.1430 -14.0520 C.ar 1 <1> 0.0000
144	22 N -11.6070 -4.9790 -15.4190 N.am 1 <1> 0.0000
145	23 C -10.3670 -4.6690 -15.9350 C.2 1 <1> 0.0000
146	24 O -9.3970 -4.7550 -15.1880 O.2 1 <1> 0.0000
147	25 C -10.2530 -4.2740 -17.3300 C.2 1 <1> 0.0000
148	26 C -9.1250 -4.0590 -18.0690 C.2 1 <1> 0.0000
149	27 C -9.5130 -3.6130 -19.3260 C.2 1 <1> 0.0000
150	28 C -8.6400 -3.1670 -20.4920 C.3 1 <1> 0.0000
151	29 F -9.1100 -2.0510 -21.0580 F 1 <1> 0.0000
152	30 F -7.4380 -2.8950 -20.0650 F 1 <1> 0.0000
153	31 F -8.5920 -4.1380 -21.4170 F 1 <1> 0.0000
154	32 N -10.8080 -3.6000 -19.4080 N.2 1 <1> 0.0000
155	33 N -11.2780 -3.9720 -18.2020 N.pl3 1 <1> 0.0000
156	34 C -12.6940 -3.8880 -18.0720 C.ar 1 <1> 0.0000
157	35 C -13.4810 -5.0350 -18.1740 C.ar 1 <1> 0.0000
158	36 C -13.2480 -2.6100 -18.0460 C.ar 1 <1> 0.0000
159	37 C -14.6180 -2.4740 -18.2150 C.ar 1 <1> 0.0000
160	38 C -15.4080 -3.6070 -18.3890 C.ar 1 <1> 0.0000
161	39 C -14.8590 -4.8910 -18.3350 C.ar 1 <1> 0.0000
162	40 C -15.7450 -6.1090 -18.5100 C.3 1 <1> 0.0000
163	41 N -16.9080 -5.9100 -17.6540 N.4 1 <1> 1.0000
164	@<TRIPOS>BOND
165	1 1 2 3
166	2 2 3 1
167	3 3 4 ar
168	4 3 5 ar
169	5 4 8 ar
170	6 5 6 ar
171	7 6 7 ar
172	8 7 8 ar
173	9 8 9 1
174	10 9 10 1
175	11 9 15 1
176	12 10 11 1
177	13 11 12 1
178	14 12 13 1
179	15 12 14 1
180	16 13 14 1
181	17 15 16 ar
182	18 15 17 ar
183	19 16 21 ar
184	20 17 18 ar
185	21 18 19 ar
186	22 19 20 1
187	23 19 21 ar
188	24 21 22 1
189	25 22 23 am
190	26 23 24 2
191	27 23 25 1
192	28 25 26 2
193	29 25 33 1
194	30 26 27 1
195	31 27 28 1
196	32 27 32 2
197	33 28 29 1
198	34 28 30 1
199	35 28 31 1
200	36 32 33 1
201	37 33 34 1
202	38 34 35 ar
203	39 34 36 ar
204	40 35 39 ar
205	41 36 37 ar
206	42 37 38 ar
207	43 38 39 ar
208	44 39 40 1
209	45 40 41 1
210	@<TRIPOS>SUBSTRUCTURE
211	1 ** 21 GROUP 4 ** 0
212	@<TRIPOS>PROPERTY_DATA
213	rseq \| 1
214	mseq \| 1
215	S \| -8.93047046661377
216	rmsd_refine \| 2.06900310516357
217	E_conf \| 107.229713439941
218	E_place \| -725.244262695313
219	E_score1 \| -14.3757257461548
220	E_refine \| -50.8108711242676
221	E_score2 \| -8.93047046661377
222	PLIF_pronum \| 1
223	PLIF_raw \| [[13,15,63,66,66,43,43,43,43,43,52,52,52,52,52,51,51,51,51,51,46,46,46,46,46,44,44,44,44,44],[3216,3246,1383,714,714,3193,3199,3198,3196,3194,3193,3199,3198,3196,3194,3193,3199,3198,3196,3194,3193,3199,3198,3196,3194,3193,3199,3198,3196,3194],[216,220,96,59.01,59.01,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215,215],[3,1,3,1,7,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10],[0.9,4.4,1.5,9.8,3.358848576,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005]]
224	FP:PLIF \| 16 17 18 19 20 21 15 22
225	PLIF_ligidx \| [66,66,66,63,63,13,15,15]
226
227	# MOE 2022.02 (io_trps.svl 2020.11)
228
229	@<TRIPOS>MOLECULE
230	PLK1-bcx7353
231	41 45 1 0 0
232	SMALL
233	USER_CHARGES
234
235
236	@<TRIPOS>ATOM
237	1 N -14.3990 1.7530 -10.1610 N.1 1 <1> 0.0000
238	2 C -13.6280 0.9350 -10.3430 C.1 1 <1> 0.0000
239	3 C -12.5970 -0.0450 -10.4860 C.ar 1 <1> 0.0000
240	4 C -12.8630 -1.4090 -10.6730 C.ar 1 <1> 0.0000
241	5 C -11.2860 0.3960 -10.3350 C.ar 1 <1> 0.0000
242	6 C -10.2550 -0.5200 -10.2920 C.ar 1 <1> 0.0000
243	7 C -10.5300 -1.8750 -10.4170 C.ar 1 <1> 0.0000
244	8 C -11.8190 -2.3390 -10.6480 C.ar 1 <1> 0.0000
245	9 C -11.9840 -3.8610 -10.6510 C.3 1 <1> 0.0000
246	10 N -12.9040 -4.1450 -9.5480 N.4 1 <1> 1.0000
247	11 C -12.1900 -3.9090 -8.2970 C.3 1 <1> 0.0000
248	12 C -12.4320 -5.1820 -7.4780 C.3 1 <1> 0.0000
249	13 C -11.3140 -5.5720 -6.5620 C.3 1 <1> 0.0000
250	14 C -11.5610 -6.3500 -7.8320 C.3 1 <1> 0.0000
251	15 C -12.4360 -4.5880 -11.9490 C.ar 1 <1> 0.0000
252	16 C -11.6990 -4.4900 -13.1530 C.ar 1 <1> 0.0000
253	17 C -13.5260 -5.4830 -11.8990 C.ar 1 <1> 0.0000
254	18 C -13.8380 -6.3050 -12.9740 C.ar 1 <1> 0.0000
255	19 C -13.0860 -6.2160 -14.1290 C.ar 1 <1> 0.0000
256	20 F -13.4120 -7.0310 -15.1650 F 1 <1> 0.0000
257	21 C -12.0500 -5.2910 -14.2640 C.ar 1 <1> 0.0000
258	22 N -11.5220 -5.1680 -15.5950 N.am 1 <1> 0.0000
259	23 C -10.2910 -4.7390 -16.0500 C.2 1 <1> 0.0000
260	24 O -9.3900 -4.6340 -15.2250 O.2 1 <1> 0.0000
261	25 C -10.1240 -4.4410 -17.4770 C.2 1 <1> 0.0000
262	26 C -8.9940 -4.1430 -18.1820 C.2 1 <1> 0.0000
263	27 C -9.3720 -3.8090 -19.4800 C.2 1 <1> 0.0000
264	28 C -8.5470 -3.2330 -20.6190 C.3 1 <1> 0.0000
265	29 F -9.1220 -2.1410 -21.1260 F 1 <1> 0.0000
266	30 F -7.3810 -2.8600 -20.1740 F 1 <1> 0.0000
267	31 F -8.4210 -4.1430 -21.5930 F 1 <1> 0.0000
268	32 N -10.6490 -3.9700 -19.6300 N.2 1 <1> 0.0000
269	33 N -11.1330 -4.2810 -18.4140 N.pl3 1 <1> 0.0000
270	34 C -12.4840 -3.8910 -18.2620 C.ar 1 <1> 0.0000
271	35 C -13.4630 -4.2910 -19.1680 C.ar 1 <1> 0.0000
272	36 C -12.7040 -2.8770 -17.3510 C.ar 1 <1> 0.0000
273	37 C -13.8750 -2.1420 -17.4120 C.ar 1 <1> 0.0000
274	38 C -14.8350 -2.4810 -18.3500 C.ar 1 <1> 0.0000
275	39 C -14.6470 -3.5620 -19.2090 C.ar 1 <1> 0.0000
276	40 C -15.7310 -3.8970 -20.1840 C.3 1 <1> 0.0000
277	41 N -16.6380 -4.7320 -19.4180 N.4 1 <1> 1.0000
278	@<TRIPOS>BOND
279	1 1 2 3
280	2 2 3 1
281	3 3 4 ar
282	4 3 5 ar
283	5 4 8 ar
284	6 5 6 ar
285	7 6 7 ar
286	8 7 8 ar
287	9 8 9 1
288	10 9 10 1
289	11 9 15 1
290	12 10 11 1
291	13 11 12 1
292	14 12 13 1
293	15 12 14 1
294	16 13 14 1
295	17 15 16 ar
296	18 15 17 ar
297	19 16 21 ar
298	20 17 18 ar
299	21 18 19 ar
300	22 19 20 1
301	23 19 21 ar
302	24 21 22 1
303	25 22 23 am
304	26 23 24 2
305	27 23 25 1
306	28 25 26 2
307	29 25 33 1
308	30 26 27 1
309	31 27 28 1
310	32 27 32 2
311	33 28 29 1
312	34 28 30 1
313	35 28 31 1
314	36 32 33 1
315	37 33 34 1
316	38 34 35 ar
317	39 34 36 ar
318	40 35 39 ar
319	41 36 37 ar
320	42 37 38 ar
321	43 38 39 ar
322	44 39 40 1
323	45 40 41 1
324	@<TRIPOS>SUBSTRUCTURE
325	1 ** 21 GROUP 4 ** 0
326	@<TRIPOS>PROPERTY_DATA
327	rseq \| 1
328	mseq \| 1
329	S \| -8.42590522766113
330	rmsd_refine \| 2.65830993652344
331	E_conf \| 131.057434082031
332	E_place \| -671.960021972656
333	E_score1 \| 5.34589862823486
334	E_refine \| -40.8667221069336
335	E_score2 \| -8.42590522766113
336	PLIF_pronum \| 1
337	PLIF_raw \| [[4,63,63,66,66],[3890,1383,1409,714,714],[20001,96,98,59.01,59.01],[5,3,3,1,7],[0.7,0.5,0.6,2.1,5.25475763]]
338	FP:PLIF \| 16 17 18 23 19 24 25
339	PLIF_ligidx \| [66,66,66,66,63,63,4]
340
341	# MOE 2022.02 (io_trps.svl 2020.11)
342
343	@<TRIPOS>MOLECULE
344	PLK1-bcx7353
345	41 45 1 0 0
346	SMALL
347	USER_CHARGES
348
349
350	@<TRIPOS>ATOM
351	1 N -14.3500 1.9060 -10.1150 N.1 1 <1> 0.0000
352	2 C -13.5950 1.0620 -10.2150 C.1 1 <1> 0.0000
353	3 C -12.6390 0.0030 -10.2680 C.ar 1 <1> 0.0000
354	4 C -13.0570 -1.3250 -10.1810 C.ar 1 <1> 0.0000
355	5 C -11.2840 0.3020 -10.3390 C.ar 1 <1> 0.0000
356	6 C -10.3540 -0.7210 -10.2910 C.ar 1 <1> 0.0000
357	7 C -10.7700 -2.0450 -10.1750 C.ar 1 <1> 0.0000
358	8 C -12.1290 -2.3670 -10.1270 C.ar 1 <1> 0.0000
359	9 C -12.6090 -3.8090 -9.9410 C.3 1 <1> 0.0000
360	10 N -13.7740 -4.0280 -10.7930 N.4 1 <1> 1.0000
361	11 C -14.5400 -5.1500 -10.2750 C.3 1 <1> 0.0000
362	12 C -14.3910 -6.2730 -11.3120 C.3 1 <1> 0.0000
363	13 C -15.6020 -7.1340 -11.5010 C.3 1 <1> 0.0000
364	14 C -15.2170 -6.1220 -12.5540 C.3 1 <1> 0.0000
365	15 C -11.5430 -4.8000 -10.3910 C.ar 1 <1> 0.0000
366	16 C -11.2400 -4.9520 -11.7470 C.ar 1 <1> 0.0000
367	17 C -10.8690 -5.5690 -9.4360 C.ar 1 <1> 0.0000
368	18 C -9.9020 -6.4940 -9.8290 C.ar 1 <1> 0.0000
369	19 C -9.6210 -6.6420 -11.1790 C.ar 1 <1> 0.0000
370	20 F -8.6900 -7.5490 -11.5500 F 1 <1> 0.0000
371	21 C -10.2770 -5.8810 -12.1480 C.ar 1 <1> 0.0000
372	22 N -9.9920 -6.0940 -13.5240 N.am 1 <1> 0.0000
373	23 C -9.9490 -5.1200 -14.5070 C.2 1 <1> 0.0000
374	24 O -10.0390 -3.9510 -14.1560 O.2 1 <1> 0.0000
375	25 C -9.8120 -5.4750 -15.9070 C.2 1 <1> 0.0000
376	26 C -9.8950 -4.6480 -16.9840 C.2 1 <1> 0.0000
377	27 C -9.7440 -5.4130 -18.1290 C.2 1 <1> 0.0000
378	28 C -9.8130 -4.8530 -19.5460 C.3 1 <1> 0.0000
379	29 F -8.9720 -3.8120 -19.6690 F 1 <1> 0.0000
380	30 F -9.4860 -5.7920 -20.4530 F 1 <1> 0.0000
381	31 F -11.0620 -4.4340 -19.7870 F 1 <1> 0.0000
382	32 N -9.5680 -6.6750 -17.8130 N.2 1 <1> 0.0000
383	33 N -9.6010 -6.7210 -16.4530 N.pl3 1 <1> 0.0000
384	34 C -9.4400 -7.9730 -15.7730 C.ar 1 <1> 0.0000
385	35 C -8.3340 -8.1680 -14.9480 C.ar 1 <1> 0.0000
386	36 C -10.3930 -8.9710 -15.9650 C.ar 1 <1> 0.0000
387	37 C -10.2270 -10.1890 -15.3160 C.ar 1 <1> 0.0000
388	38 C -9.1210 -10.4000 -14.4920 C.ar 1 <1> 0.0000
389	39 C -8.1710 -9.3930 -14.3040 C.ar 1 <1> 0.0000
390	40 C -6.9740 -9.6390 -13.4130 C.3 1 <1> 0.0000
391	41 N -5.8590 -9.8250 -14.3240 N.4 1 <1> 1.0000
392	@<TRIPOS>BOND
393	1 1 2 3
394	2 2 3 1
395	3 3 4 ar
396	4 3 5 ar
397	5 4 8 ar
398	6 5 6 ar
399	7 6 7 ar
400	8 7 8 ar
401	9 8 9 1
402	10 9 10 1
403	11 9 15 1
404	12 10 11 1
405	13 11 12 1
406	14 12 13 1
407	15 12 14 1
408	16 13 14 1
409	17 15 16 ar
410	18 15 17 ar
411	19 16 21 ar
412	20 17 18 ar
413	21 18 19 ar
414	22 19 20 1
415	23 19 21 ar
416	24 21 22 1
417	25 22 23 am
418	26 23 24 2
419	27 23 25 1
420	28 25 26 2
421	29 25 33 1
422	30 26 27 1
423	31 27 28 1
424	32 27 32 2
425	33 28 29 1
426	34 28 30 1
427	35 28 31 1
428	36 32 33 1
429	37 33 34 1
430	38 34 35 ar
431	39 34 36 ar
432	40 35 39 ar
433	41 36 37 ar
434	42 37 38 ar
435	43 38 39 ar
436	44 39 40 1
437	45 40 41 1
438	@<TRIPOS>SUBSTRUCTURE
439	1 ** 22 GROUP 4 ** 0
440	@<TRIPOS>PROPERTY_DATA
441	rseq \| 1
442	mseq \| 1
443	S \| -7.85998296737671
444	rmsd_refine \| 4.81815052032471
445	E_conf \| 100.167633056641
446	E_place \| -748.277893066406
447	E_score1 \| 1.13031315803528
448	E_refine \| -46.4641304016113
449	E_score2 \| -7.85998296737671
450	PLIF_pronum \| 1
451	PLIF_raw \| [[15,63,66,15,66,66],[3890,3228,3229,3890,3228,3229],[20001,217,217,20001,217,217],[5,1,1,7,7,7],[16.6,1.5,13.5,6.399012199,1.553230284,5.137390609]]
452	FP:PLIF \| 26 27 12 28 25 29 30 31
453	PLIF_ligidx \| [[63,66],[63,66],[66,66],66,15,15,15,15]
454
455	# MOE 2022.02 (io_trps.svl 2020.11)
456
457	@<TRIPOS>MOLECULE
458	PLK1-bcx7353
459	41 45 1 0 0
460	SMALL
461	USER_CHARGES
462
463
464	@<TRIPOS>ATOM
465	1 N -11.0400 -11.6880 -18.7720 N.1 1 <1> 0.0000
466	2 C -10.8710 -11.4780 -17.6630 C.1 1 <1> 0.0000
467	3 C -10.6520 -11.2100 -16.2670 C.ar 1 <1> 0.0000
468	4 C -9.8050 -10.1710 -15.8760 C.ar 1 <1> 0.0000
469	5 C -11.2830 -11.9830 -15.2910 C.ar 1 <1> 0.0000
470	6 C -11.0700 -11.7180 -13.9440 C.ar 1 <1> 0.0000
471	7 C -10.2250 -10.6810 -13.5620 C.ar 1 <1> 0.0000
472	8 C -9.5850 -9.9000 -14.5230 C.ar 1 <1> 0.0000
473	9 C -8.6700 -8.7740 -14.0570 C.3 1 <1> 0.0000
474	10 N -7.4190 -8.8160 -14.8040 N.4 1 <1> 1.0000
475	11 C -6.6560 -9.9660 -14.3330 C.3 1 <1> 0.0000
476	12 C -5.5760 -10.1800 -15.4010 C.3 1 <1> 0.0000
477	13 C -5.1760 -11.6050 -15.6340 C.3 1 <1> 0.0000
478	14 C -6.0240 -10.8780 -16.6510 C.3 1 <1> 0.0000
479	15 C -9.3820 -7.4540 -14.3220 C.ar 1 <1> 0.0000
480	16 C -10.0010 -6.8270 -13.2400 C.ar 1 <1> 0.0000
481	17 C -9.4570 -6.8710 -15.5960 C.ar 1 <1> 0.0000
482	18 C -10.1640 -5.6850 -15.7870 C.ar 1 <1> 0.0000
483	19 C -10.7730 -5.0800 -14.6980 C.ar 1 <1> 0.0000
484	20 F -11.4800 -3.9650 -14.8990 F 1 <1> 0.0000
485	21 C -10.6710 -5.6090 -13.4130 C.ar 1 <1> 0.0000
486	22 N -11.2460 -4.9090 -12.3010 N.am 1 <1> 0.0000
487	23 C -10.6830 -4.9090 -11.0360 C.2 1 <1> 0.0000
488	24 O -9.5330 -5.3130 -10.9090 O.2 1 <1> 0.0000
489	25 C -11.4670 -4.5870 -9.8720 C.2 1 <1> 0.0000
490	26 C -11.7150 -5.4350 -8.8400 C.2 1 <1> 0.0000
491	27 C -12.3410 -4.7210 -7.8380 C.2 1 <1> 0.0000
492	28 C -12.7430 -5.3140 -6.4970 C.3 1 <1> 0.0000
493	29 F -13.0490 -4.3450 -5.6300 F 1 <1> 0.0000
494	30 F -13.8040 -6.1190 -6.6580 F 1 <1> 0.0000
495	31 F -11.7180 -6.0320 -6.0120 F 1 <1> 0.0000
496	32 N -12.5090 -3.4760 -8.2090 N.2 1 <1> 0.0000
497	33 N -11.9930 -3.3760 -9.4640 N.pl3 1 <1> 0.0000
498	34 C -11.9690 -2.0620 -10.0490 C.ar 1 <1> 0.0000
499	35 C -10.7520 -1.4010 -10.1610 C.ar 1 <1> 0.0000
500	36 C -13.1690 -1.4100 -10.3170 C.ar 1 <1> 0.0000
501	37 C -13.1390 -0.0570 -10.6410 C.ar 1 <1> 0.0000
502	38 C -11.9280 0.6370 -10.6660 C.ar 1 <1> 0.0000
503	39 C -10.7230 -0.0250 -10.3970 C.ar 1 <1> 0.0000
504	40 C -9.3770 0.6940 -10.3480 C.3 1 <1> 0.0000
505	41 N -9.5640 2.0030 -9.7680 N.4 1 <1> 1.0000
506	@<TRIPOS>BOND
507	1 1 2 3
508	2 2 3 1
509	3 3 4 ar
510	4 3 5 ar
511	5 4 8 ar
512	6 5 6 ar
513	7 6 7 ar
514	8 7 8 ar
515	9 8 9 1
516	10 9 10 1
517	11 9 15 1
518	12 10 11 1
519	13 11 12 1
520	14 12 13 1
521	15 12 14 1
522	16 13 14 1
523	17 15 16 ar
524	18 15 17 ar
525	19 16 21 ar
526	20 17 18 ar
527	21 18 19 ar
528	22 19 20 1
529	23 19 21 ar
530	24 21 22 1
531	25 22 23 am
532	26 23 24 2
533	27 23 25 1
534	28 25 26 2
535	29 25 33 1
536	30 26 27 1
537	31 27 28 1
538	32 27 32 2
539	33 28 29 1
540	34 28 30 1
541	35 28 31 1
542	36 32 33 1
543	37 33 34 1
544	38 34 35 ar
545	39 34 36 ar
546	40 35 39 ar
547	41 36 37 ar
548	42 37 38 ar
549	43 38 39 ar
550	44 39 40 1
551	45 40 41 1
552	@<TRIPOS>SUBSTRUCTURE
553	1 ** 21 GROUP 4 ** 0
554	@<TRIPOS>PROPERTY_DATA
555	rseq \| 1
556	mseq \| 1
557	S \| -7.78135919570923
558	rmsd_refine \| 5.87880611419678
559	E_conf \| 109.523567199707
560	E_place \| -678.512634277344
561	E_score1 \| -1.04535973072052
562	E_refine \| -50.0759735107422
563	E_score2 \| -7.78135919570923
564	PLIF_pronum \| 1
565	PLIF_raw \| [[15,56,63,66,66,66,42,51,15,15,66,66],[3229,3890,3238,2826,2839,3709,3232,2850,3228,3229,2826,2827],[217,20001,219,189,190,220020,219,192,217,217,189,189],[1,5,3,1,3,5,4,4,7,7,7,7],[11.1,0.6,1.7,7.3,3.1,2.1,2.9,1.7,0.8615493714,5.063888051,4.383011667,1.527390356]]
566	FP:PLIF \| 2 3 4 5 6 7 8 9 26 27 12 28 13 14 32 33 25 34 35
567	PLIF_ligidx \| [66,66,[66,66],66,66,66,51,51,15,15,[15,15],15,63,63,42,42,56,66,66]
568
569	# MOE 2022.02 (io_trps.svl 2020.11)
570
571	@<TRIPOS>MOLECULE
572	PLK1-bcx7353
573	41 45 1 0 0
574	SMALL
575	USER_CHARGES
576
577
578	@<TRIPOS>ATOM
579	1 N -8.7500 1.5140 -10.1360 N.1 1 <1> 0.0000
580	2 C -9.7090 0.9090 -10.2350 C.1 1 <1> 0.0000
581	3 C -10.9390 0.1890 -10.3710 C.ar 1 <1> 0.0000
582	4 C -10.9740 -1.2070 -10.4950 C.ar 1 <1> 0.0000
583	5 C -12.1240 0.9180 -10.3640 C.ar 1 <1> 0.0000
584	6 C -13.3360 0.2590 -10.4480 C.ar 1 <1> 0.0000
585	7 C -13.3680 -1.1250 -10.5440 C.ar 1 <1> 0.0000
586	8 C -12.1900 -1.8870 -10.5920 C.ar 1 <1> 0.0000
587	9 C -12.2070 -3.4300 -10.6100 C.3 1 <1> 0.0000
588	10 N -13.5850 -3.9160 -10.6910 N.4 1 <1> 1.0000
589	11 C -13.6570 -5.2200 -10.0510 C.3 1 <1> 0.0000
590	12 C -14.1440 -6.1760 -11.1480 C.3 1 <1> 0.0000
591	13 C -15.6020 -6.0960 -11.4850 C.3 1 <1> 0.0000
592	14 C -15.0690 -7.2610 -10.6860 C.3 1 <1> 0.0000
593	15 C -11.4470 -4.1190 -11.7590 C.ar 1 <1> 0.0000
594	16 C -11.8740 -4.0730 -13.0950 C.ar 1 <1> 0.0000
595	17 C -10.3630 -4.9400 -11.4240 C.ar 1 <1> 0.0000
596	18 C -9.7110 -5.6950 -12.4000 C.ar 1 <1> 0.0000
597	19 C -10.1780 -5.6650 -13.7060 C.ar 1 <1> 0.0000
598	20 F -9.5600 -6.4330 -14.6200 F 1 <1> 0.0000
599	21 C -11.2830 -4.8930 -14.0660 C.ar 1 <1> 0.0000
600	22 N -11.9150 -5.0540 -15.3480 N.am 1 <1> 0.0000
601	23 C -11.7580 -4.2490 -16.4700 C.2 1 <1> 0.0000
602	24 O -10.7650 -3.5390 -16.5210 O.2 1 <1> 0.0000
603	25 C -12.7370 -4.3270 -17.5600 C.2 1 <1> 0.0000
604	26 C -13.8180 -3.5790 -17.8890 C.2 1 <1> 0.0000
605	27 C -14.3500 -4.0960 -19.0600 C.2 1 <1> 0.0000
606	28 C -15.6220 -3.5510 -19.6660 C.3 1 <1> 0.0000
607	29 F -15.6000 -2.2150 -19.5560 F 1 <1> 0.0000
608	30 F -15.7590 -3.8640 -20.9360 F 1 <1> 0.0000
609	31 F -16.6350 -4.0580 -18.9770 F 1 <1> 0.0000
610	32 N -13.6250 -5.0960 -19.5080 N.2 1 <1> 0.0000
611	33 N -12.6260 -5.2010 -18.6060 N.pl3 1 <1> 0.0000
612	34 C -11.3780 -5.7770 -18.8270 C.ar 1 <1> 0.0000
613	35 C -10.4770 -4.8400 -19.3000 C.ar 1 <1> 0.0000
614	36 C -11.0150 -6.9040 -18.1060 C.ar 1 <1> 0.0000
615	37 C -9.7380 -6.9060 -17.5680 C.ar 1 <1> 0.0000
616	38 C -8.9100 -5.8020 -17.7770 C.ar 1 <1> 0.0000
617	39 C -9.2340 -4.8040 -18.6990 C.ar 1 <1> 0.0000
618	40 C -8.3440 -3.5990 -18.8820 C.3 1 <1> 0.0000
619	41 N -8.3210 -3.2750 -20.3000 N.4 1 <1> 1.0000
620	@<TRIPOS>BOND
621	1 1 2 3
622	2 2 3 1
623	3 3 4 ar
624	4 3 5 ar
625	5 4 8 ar
626	6 5 6 ar
627	7 6 7 ar
628	8 7 8 ar
629	9 8 9 1
630	10 9 10 1
631	11 9 15 1
632	12 10 11 1
633	13 11 12 1
634	14 12 13 1
635	15 12 14 1
636	16 13 14 1
637	17 15 16 ar
638	18 15 17 ar
639	19 16 21 ar
640	20 17 18 ar
641	21 18 19 ar
642	22 19 20 1
643	23 19 21 ar
644	24 21 22 1
645	25 22 23 am
646	26 23 24 2
647	27 23 25 1
648	28 25 26 2
649	29 25 33 1
650	30 26 27 1
651	31 27 28 1
652	32 27 32 2
653	33 28 29 1
654	34 28 30 1
655	35 28 31 1
656	36 32 33 1
657	37 33 34 1
658	38 34 35 ar
659	39 34 36 ar
660	40 35 39 ar
661	41 36 37 ar
662	42 37 38 ar
663	43 38 39 ar
664	44 39 40 1
665	45 40 41 1
666	@<TRIPOS>SUBSTRUCTURE
667	1 ** 22 GROUP 4 ** 0
668	@<TRIPOS>PROPERTY_DATA
669	rseq \| 1
670	mseq \| 1
671	S \| -7.21720504760742
672	rmsd_refine \| 2.86343598365784
673	E_conf \| 146.650665283203
674	E_place \| -758.586547851563
675	E_score1 \| -9.44191741943359
676	E_refine \| -27.9664764404297
677	E_score2 \| -7.21720504760742
678	PLIF_pronum \| 1
679	PLIF_raw \| [10,3890,20001,5,1]
680	FP:PLIF \| 25
681	PLIF_ligidx \| 10
682
683	# MOE 2022.02 (io_trps.svl 2020.11)
684
685	@<TRIPOS>MOLECULE
686	PLK1-bcx7353
687	41 45 1 0 0
688	SMALL
689	USER_CHARGES
690
691
692	@<TRIPOS>ATOM
693	1 N -10.0040 -6.7340 -6.5590 N.1 1 <1> 0.0000
694	2 C -10.8870 -6.5470 -7.2530 C.1 1 <1> 0.0000
695	3 C -11.9750 -6.3280 -8.1610 C.ar 1 <1> 0.0000
696	4 C -11.8450 -5.3730 -9.1680 C.ar 1 <1> 0.0000
697	5 C -13.1350 -7.0970 -8.0830 C.ar 1 <1> 0.0000
698	6 C -14.1390 -6.9360 -9.0290 C.ar 1 <1> 0.0000
699	7 C -13.9850 -6.0120 -10.0580 C.ar 1 <1> 0.0000
700	8 C -12.8310 -5.2320 -10.1440 C.ar 1 <1> 0.0000
701	9 C -12.7140 -4.2730 -11.3190 C.3 1 <1> 0.0000
702	10 N -12.6810 -2.8890 -10.8270 N.4 1 <1> 1.0000
703	11 C -11.3200 -2.3870 -10.6550 C.3 1 <1> 0.0000
704	12 C -11.4940 -1.2150 -9.6860 C.3 1 <1> 0.0000
705	13 C -11.9260 0.0910 -10.2820 C.3 1 <1> 0.0000
706	14 C -10.4990 -0.1050 -9.8290 C.3 1 <1> 0.0000
707	15 C -11.5820 -4.6250 -12.3010 C.ar 1 <1> 0.0000
708	16 C -11.7180 -4.0940 -13.5780 C.ar 1 <1> 0.0000
709	17 C -10.4870 -5.4700 -12.0370 C.ar 1 <1> 0.0000
710	18 C -9.5630 -5.7760 -13.0400 C.ar 1 <1> 0.0000
711	19 C -9.7620 -5.2780 -14.3190 C.ar 1 <1> 0.0000
712	20 F -8.8620 -5.5720 -15.2850 F 1 <1> 0.0000
713	21 C -10.8700 -4.4810 -14.6090 C.ar 1 <1> 0.0000
714	22 N -11.2250 -4.0630 -15.9120 N.am 1 <1> 0.0000
715	23 C -11.5230 -4.8910 -16.9720 C.2 1 <1> 0.0000
716	24 O -11.9130 -4.3130 -17.9830 O.2 1 <1> 0.0000
717	25 C -11.3290 -6.3290 -16.8880 C.2 1 <1> 0.0000
718	26 C -11.6780 -7.2340 -15.9340 C.2 1 <1> 0.0000
719	27 C -11.2440 -8.4820 -16.3570 C.2 1 <1> 0.0000
720	28 C -11.4380 -9.7770 -15.5760 C.3 1 <1> 0.0000
721	29 F -10.7100 -10.7750 -16.1090 F 1 <1> 0.0000
722	30 F -12.7360 -10.1200 -15.5980 F 1 <1> 0.0000
723	31 F -11.0570 -9.5920 -14.2990 F 1 <1> 0.0000
724	32 N -10.6540 -8.3910 -17.5290 N.2 1 <1> 0.0000
725	33 N -10.6980 -7.0720 -17.8580 N.pl3 1 <1> 0.0000
726	34 C -10.1280 -6.5700 -19.0790 C.ar 1 <1> 0.0000
727	35 C -9.4300 -5.3650 -19.0490 C.ar 1 <1> 0.0000
728	36 C -10.3190 -7.2660 -20.2720 C.ar 1 <1> 0.0000
729	37 C -9.8320 -6.7150 -21.4530 C.ar 1 <1> 0.0000
730	38 C -9.2000 -5.4700 -21.4400 C.ar 1 <1> 0.0000
731	39 C -9.0250 -4.7780 -20.2420 C.ar 1 <1> 0.0000
732	40 C -8.4190 -3.3950 -20.2230 C.3 1 <1> 0.0000
733	41 N -9.4460 -2.5840 -19.6080 N.4 1 <1> 1.0000
734	@<TRIPOS>BOND
735	1 1 2 3
736	2 2 3 1
737	3 3 4 ar
738	4 3 5 ar
739	5 4 8 ar
740	6 5 6 ar
741	7 6 7 ar
742	8 7 8 ar
743	9 8 9 1
744	10 9 10 1
745	11 9 15 1
746	12 10 11 1
747	13 11 12 1
748	14 12 13 1
749	15 12 14 1
750	16 13 14 1
751	17 15 16 ar
752	18 15 17 ar
753	19 16 21 ar
754	20 17 18 ar
755	21 18 19 ar
756	22 19 20 1
757	23 19 21 ar
758	24 21 22 1
759	25 22 23 am
760	26 23 24 2
761	27 23 25 1
762	28 25 26 2
763	29 25 33 1
764	30 26 27 1
765	31 27 28 1
766	32 27 32 2
767	33 28 29 1
768	34 28 30 1
769	35 28 31 1
770	36 32 33 1
771	37 33 34 1
772	38 34 35 ar
773	39 34 36 ar
774	40 35 39 ar
775	41 36 37 ar
776	42 37 38 ar
777	43 38 39 ar
778	44 39 40 1
779	45 40 41 1
780	@<TRIPOS>SUBSTRUCTURE
781	1 ** 21 GROUP 4 ** 0
782	@<TRIPOS>PROPERTY_DATA
783	rseq \| 1
784	mseq \| 1
785	S \| -7.15037107467651
786	rmsd_refine \| 5.37467575073242
787	E_conf \| 111.394287109375
788	E_place \| -707.932739257813
789	E_score1 \| 17.4847011566162
790	E_refine \| -41.0156478881836
791	E_score2 \| -7.15037107467651
792	PLIF_pronum \| 1
793	PLIF_raw \| [15,3712,220021,5,2.6]
794	FP:PLIF \| 36 37
795	PLIF_ligidx \| [15,15]
796
797	# MOE 2022.02 (io_trps.svl 2020.11)
798
799	@<TRIPOS>MOLECULE
800	PLK1-bcx7353
801	41 45 1 0 0
802	SMALL
803	USER_CHARGES
804
805
806	@<TRIPOS>ATOM
807	1 N -14.5450 1.7460 -10.0570 N.1 1 <1> 0.0000
808	2 C -13.5990 1.1190 -10.1080 C.1 1 <1> 0.0000
809	3 C -12.3630 0.4080 -10.1370 C.ar 1 <1> 0.0000
810	4 C -12.2870 -0.9940 -10.1060 C.ar 1 <1> 0.0000
811	5 C -11.2100 1.1780 -10.2150 C.ar 1 <1> 0.0000
812	6 C -9.9870 0.5600 -10.3310 C.ar 1 <1> 0.0000
813	7 C -9.9300 -0.8230 -10.3860 C.ar 1 <1> 0.0000
814	8 C -11.0460 -1.6380 -10.2460 C.ar 1 <1> 0.0000
815	9 C -10.8270 -3.1820 -10.3320 C.3 1 <1> 0.0000
816	10 N -11.8730 -3.7870 -9.5160 N.4 1 <1> 1.0000
817	11 C -11.4330 -5.1190 -9.1370 C.3 1 <1> 0.0000
818	12 C -12.3980 -5.5300 -8.0150 C.3 1 <1> 0.0000
819	13 C -12.0450 -5.0420 -6.6400 C.3 1 <1> 0.0000
820	14 C -11.8440 -6.4920 -7.0070 C.3 1 <1> 0.0000
821	15 C -10.9800 -3.7160 -11.7800 C.ar 1 <1> 0.0000
822	16 C -10.3400 -4.8680 -12.3430 C.ar 1 <1> 0.0000
823	17 C -11.7690 -2.9370 -12.6180 C.ar 1 <1> 0.0000
824	18 C -12.0690 -3.3560 -13.8860 C.ar 1 <1> 0.0000
825	19 C -11.6590 -4.5910 -14.3030 C.ar 1 <1> 0.0000
826	20 F -12.2470 -5.2530 -15.2910 F 1 <1> 0.0000
827	21 C -10.6190 -5.2250 -13.6870 C.ar 1 <1> 0.0000
828	22 N -9.9190 -6.0160 -14.6600 N.am 1 <1> 0.0000
829	23 C -9.1880 -5.2780 -15.6170 C.2 1 <1> 0.0000
830	24 O -8.1310 -4.8710 -15.1440 O.2 1 <1> 0.0000
831	25 C -9.5300 -4.9450 -17.0460 C.2 1 <1> 0.0000
832	26 C -8.5840 -4.4470 -17.9020 C.2 1 <1> 0.0000
833	27 C -9.1480 -4.2080 -19.1470 C.2 1 <1> 0.0000
834	28 C -8.5770 -3.4680 -20.3540 C.3 1 <1> 0.0000
835	29 F -9.3490 -2.4520 -20.6620 F 1 <1> 0.0000
836	30 F -7.4110 -2.9440 -20.0820 F 1 <1> 0.0000
837	31 F -8.5050 -4.2830 -21.4190 F 1 <1> 0.0000
838	32 N -10.3740 -4.6070 -19.1600 N.2 1 <1> 0.0000
839	33 N -10.6970 -4.9090 -17.8830 N.pl3 1 <1> 0.0000
840	34 C -12.0570 -4.4500 -17.7580 C.ar 1 <1> 0.0000
841	35 C -13.1670 -5.2560 -18.0320 C.ar 1 <1> 0.0000
842	36 C -12.1910 -3.0730 -17.5930 C.ar 1 <1> 0.0000
843	37 C -13.4380 -2.4810 -17.7240 C.ar 1 <1> 0.0000
844	38 C -14.5510 -3.2670 -18.0010 C.ar 1 <1> 0.0000
845	39 C -14.4290 -4.6560 -18.1510 C.ar 1 <1> 0.0000
846	40 C -15.6680 -5.5000 -18.3940 C.3 1 <1> 0.0000
847	41 N -16.4520 -4.8260 -19.4210 N.4 1 <1> 1.0000
848	@<TRIPOS>BOND
849	1 1 2 3
850	2 2 3 1
851	3 3 4 ar
852	4 3 5 ar
853	5 4 8 ar
854	6 5 6 ar
855	7 6 7 ar
856	8 7 8 ar
857	9 8 9 1
858	10 9 10 1
859	11 9 15 1
860	12 10 11 1
861	13 11 12 1
862	14 12 13 1
863	15 12 14 1
864	16 13 14 1
865	17 15 16 ar
866	18 15 17 ar
867	19 16 21 ar
868	20 17 18 ar
869	21 18 19 ar
870	22 19 20 1
871	23 19 21 ar
872	24 21 22 1
873	25 22 23 am
874	26 23 24 2
875	27 23 25 1
876	28 25 26 2
877	29 25 33 1
878	30 26 27 1
879	31 27 28 1
880	32 27 32 2
881	33 28 29 1
882	34 28 30 1
883	35 28 31 1
884	36 32 33 1
885	37 33 34 1
886	38 34 35 ar
887	39 34 36 ar
888	40 35 39 ar
889	41 36 37 ar
890	42 37 38 ar
891	43 38 39 ar
892	44 39 40 1
893	45 40 41 1
894	@<TRIPOS>SUBSTRUCTURE
895	1 ** 18 GROUP 4 ** 0
896	@<TRIPOS>PROPERTY_DATA
897	rseq \| 1
898	mseq \| 1
899	S \| -6.09076118469238
900	rmsd_refine \| 2.66336297988892
901	E_conf \| 193.508041381836
902	E_place \| -742.003540039063
903	E_score1 \| -3.16045570373535
904	E_refine \| -14.4532241821289
905	E_score2 \| -6.09076118469238
906	PLIF_pronum \| 1
907	PLIF_raw \| [[15,66,66,66],[3246,714,1383,714],[220,59.01,96,59.01],[1,1,3,7],[2.8,3.7,6.1,3.941732652]]
908	FP:PLIF \| 16 17 18 23 19 20 15 22
909	PLIF_ligidx \| [66,66,66,66,66,66,15,15]
910
911	# MOE 2022.02 (io_trps.svl 2020.11)
912
913	@<TRIPOS>MOLECULE
914	PLK1-bcx7353
915	41 45 1 0 0
916	SMALL
917	USER_CHARGES
918
919
920	@<TRIPOS>ATOM
921	1 N -14.5430 1.7700 -10.0590 N.1 1 <1> 0.0000
922	2 C -13.6080 1.1280 -10.1120 C.1 1 <1> 0.0000
923	3 C -12.3880 0.3900 -10.1420 C.ar 1 <1> 0.0000
924	4 C -12.3480 -1.0130 -10.1370 C.ar 1 <1> 0.0000
925	5 C -11.2160 1.1340 -10.1920 C.ar 1 <1> 0.0000
926	6 C -10.0090 0.4850 -10.3050 C.ar 1 <1> 0.0000
927	7 C -9.9890 -0.8970 -10.3800 C.ar 1 <1> 0.0000
928	8 C -11.1230 -1.6910 -10.2640 C.ar 1 <1> 0.0000
929	9 C -10.8810 -3.2360 -10.3880 C.3 1 <1> 0.0000
930	10 N -11.7910 -4.0120 -9.5140 N.4 1 <1> 1.0000
931	11 C -13.1720 -4.0570 -10.0280 C.3 1 <1> 0.0000
932	12 C -13.6590 -5.4720 -9.6960 C.3 1 <1> 0.0000
933	13 C -13.3650 -6.5170 -10.7300 C.3 1 <1> 0.0000
934	14 C -14.7660 -5.9780 -10.5690 C.3 1 <1> 0.0000
935	15 C -10.9850 -3.7450 -11.8450 C.ar 1 <1> 0.0000
936	16 C -10.3470 -4.9000 -12.3990 C.ar 1 <1> 0.0000
937	17 C -11.7430 -2.9490 -12.6940 C.ar 1 <1> 0.0000
938	18 C -12.0550 -3.3770 -13.9550 C.ar 1 <1> 0.0000
939	19 C -11.6640 -4.6240 -14.3590 C.ar 1 <1> 0.0000
940	20 F -12.2720 -5.3010 -15.3290 F 1 <1> 0.0000
941	21 C -10.6240 -5.2570 -13.7420 C.ar 1 <1> 0.0000
942	22 N -9.9180 -6.0420 -14.7110 N.am 1 <1> 0.0000
943	23 C -9.1740 -5.2980 -15.6490 C.2 1 <1> 0.0000
944	24 O -8.1250 -4.8880 -15.1610 O.2 1 <1> 0.0000
945	25 C -9.5060 -4.9550 -17.0750 C.2 1 <1> 0.0000
946	26 C -8.5640 -4.4370 -17.9220 C.2 1 <1> 0.0000
947	27 C -9.1260 -4.1910 -19.1650 C.2 1 <1> 0.0000
948	28 C -8.5620 -3.4390 -20.3670 C.3 1 <1> 0.0000
949	29 F -9.3340 -2.4170 -20.6610 F 1 <1> 0.0000
950	30 F -7.3940 -2.9230 -20.0970 F 1 <1> 0.0000
951	31 F -8.4960 -4.2420 -21.4410 F 1 <1> 0.0000
952	32 N -10.3490 -4.6010 -19.1830 N.2 1 <1> 0.0000
953	33 N -10.6680 -4.9270 -17.9120 N.pl3 1 <1> 0.0000
954	34 C -12.0360 -4.5040 -17.7880 C.ar 1 <1> 0.0000
955	35 C -13.1110 -5.3080 -18.1810 C.ar 1 <1> 0.0000
956	36 C -12.2070 -3.1450 -17.5350 C.ar 1 <1> 0.0000
957	37 C -13.4500 -2.5600 -17.7280 C.ar 1 <1> 0.0000
958	38 C -14.5190 -3.3370 -18.1610 C.ar 1 <1> 0.0000
959	39 C -14.3640 -4.7120 -18.3750 C.ar 1 <1> 0.0000
960	40 C -15.5440 -5.5160 -18.8800 C.3 1 <1> 0.0000
961	41 N -16.6180 -5.3220 -17.9160 N.4 1 <1> 1.0000
962	@<TRIPOS>BOND
963	1 1 2 3
964	2 2 3 1
965	3 3 4 ar
966	4 3 5 ar
967	5 4 8 ar
968	6 5 6 ar
969	7 6 7 ar
970	8 7 8 ar
971	9 8 9 1
972	10 9 10 1
973	11 9 15 1
974	12 10 11 1
975	13 11 12 1
976	14 12 13 1
977	15 12 14 1
978	16 13 14 1
979	17 15 16 ar
980	18 15 17 ar
981	19 16 21 ar
982	20 17 18 ar
983	21 18 19 ar
984	22 19 20 1
985	23 19 21 ar
986	24 21 22 1
987	25 22 23 am
988	26 23 24 2
989	27 23 25 1
990	28 25 26 2
991	29 25 33 1
992	30 26 27 1
993	31 27 28 1
994	32 27 32 2
995	33 28 29 1
996	34 28 30 1
997	35 28 31 1
998	36 32 33 1
999	37 33 34 1
1000	38 34 35 ar
1001	39 34 36 ar
1002	40 35 39 ar
1003	41 36 37 ar
1004	42 37 38 ar
1005	43 38 39 ar
1006	44 39 40 1
1007	45 40 41 1
1008	@<TRIPOS>SUBSTRUCTURE
1009	1 ** 18 GROUP 4 ** 0
1010	@<TRIPOS>PROPERTY_DATA
1011	rseq \| 1
1012	mseq \| 1
1013	S \| -5.88056182861328
1014	rmsd_refine \| 2.9476854801178
1015	E_conf \| 198.555603027344
1016	E_place \| -632.989013671875
1017	E_score1 \| 4.99149036407471
1018	E_refine \| -12.9747943878174
1019	E_score2 \| -5.88056182861328
1020	PLIF_pronum \| 1
1021	PLIF_raw \| [[15,66,66],[3246,714,714],[220,59.01,59.01],[1,1,7],[3.2,1,3.7327666]]
1022	FP:PLIF \| 16 18 23 15 22
1023	PLIF_ligidx \| [66,66,66,15,15]
1024
1025	# MOE 2022.02 (io_trps.svl 2020.11)
1026
1027	@<TRIPOS>MOLECULE
1028	PLK1-bcx7353
1029	41 45 1 0 0
1030	SMALL
1031	USER_CHARGES
1032
1033
1034	@<TRIPOS>ATOM
1035	1 N -16.2820 -8.5160 -18.8450 N.1 1 <1> 0.0000
1036	2 C -15.1990 -8.1550 -18.8670 C.1 1 <1> 0.0000
1037	3 C -13.8320 -7.7070 -18.8860 C.ar 1 <1> 0.0000
1038	4 C -13.3790 -6.7780 -17.9460 C.ar 1 <1> 0.0000
1039	5 C -12.9460 -8.1980 -19.8450 C.ar 1 <1> 0.0000
1040	6 C -11.6250 -7.7670 -19.8590 C.ar 1 <1> 0.0000
1041	7 C -11.1830 -6.8400 -18.9210 C.ar 1 <1> 0.0000
1042	8 C -12.0530 -6.3310 -17.9550 C.ar 1 <1> 0.0000
1043	9 C -11.4910 -5.2610 -17.0080 C.3 1 <1> 0.0000
1044	10 N -11.8600 -3.8820 -17.5000 N.4 1 <1> 1.0000
1045	11 C -13.2720 -3.7810 -17.9180 C.3 1 <1> 0.0000
1046	12 C -13.7650 -2.3300 -17.6760 C.3 1 <1> 0.0000
1047	13 C -14.4460 -1.7250 -18.8630 C.3 1 <1> 0.0000
1048	14 C -13.1020 -1.2140 -18.4070 C.3 1 <1> 0.0000
1049	15 C -11.8660 -5.3560 -15.5160 C.ar 1 <1> 0.0000
1050	16 C -11.4320 -4.2920 -14.7260 C.ar 1 <1> 0.0000
1051	17 C -12.6090 -6.3770 -14.9070 C.ar 1 <1> 0.0000
1052	18 C -13.0190 -6.2490 -13.5760 C.ar 1 <1> 0.0000
1053	19 C -12.7210 -5.0870 -12.8690 C.ar 1 <1> 0.0000
1054	20 F -13.2750 -4.9560 -11.6480 F 1 <1> 0.0000
1055	21 C -11.9380 -4.0740 -13.4410 C.ar 1 <1> 0.0000
1056	22 N -11.7300 -2.7520 -12.8940 N.am 1 <1> 0.0000
1057	23 C -11.5030 -2.3520 -11.5910 C.2 1 <1> 0.0000
1058	24 O -11.4480 -3.2300 -10.7360 O.2 1 <1> 0.0000
1059	25 C -11.1320 -0.9640 -11.2840 C.2 1 <1> 0.0000
1060	26 C -10.0460 -0.6740 -10.5720 C.2 1 <1> 0.0000
1061	27 C -9.9660 0.6970 -10.4720 C.2 1 <1> 0.0000
1062	28 C -9.0050 1.4500 -9.7070 C.3 1 <1> 0.0000
1063	29 F -8.6900 0.7710 -8.6400 F 1 <1> 0.0000
1064	30 F -8.0750 1.5410 -10.4900 F 1 <1> 0.0000
1065	31 F -9.4950 2.6320 -9.4600 F 1 <1> 0.0000
1066	32 N -10.8750 1.3230 -11.1310 N.2 1 <1> 0.0000
1067	33 N -11.6900 0.3430 -11.4100 N.pl3 1 <1> 0.0000
1068	34 C -12.9020 0.6490 -10.8940 C.ar 1 <1> 0.0000
1069	35 C -13.9570 0.4430 -11.6950 C.ar 1 <1> 0.0000
1070	36 C -12.7840 0.1770 -9.6400 C.ar 1 <1> 0.0000
1071	37 C -13.2220 -1.1090 -9.5240 C.ar 1 <1> 0.0000
1072	38 C -14.2190 -1.5190 -10.3680 C.ar 1 <1> 0.0000
1073	39 C -14.7450 -0.6580 -11.4000 C.ar 1 <1> 0.0000
1074	40 C -16.1310 -0.9330 -12.7860 C.3 1 <1> 0.0000
1075	41 N -16.5000 -2.7930 -13.7590 N.4 1 <1> 1.0000
1076	@<TRIPOS>BOND
1077	1 1 2 3
1078	2 2 3 1
1079	3 3 4 ar
1080	4 3 5 ar
1081	5 4 8 ar
1082	6 5 6 ar
1083	7 6 7 ar
1084	8 7 8 ar
1085	9 8 9 1
1086	10 9 10 1
1087	11 9 15 1
1088	12 10 11 1
1089	13 11 12 1
1090	14 12 13 1
1091	15 12 14 1
1092	16 13 14 1
1093	17 15 16 ar
1094	18 15 17 ar
1095	19 16 21 ar
1096	20 17 18 ar
1097	21 18 19 ar
1098	22 19 20 1
1099	23 19 21 ar
1100	24 21 22 1
1101	25 22 23 am
1102	26 23 24 2
1103	27 23 25 1
1104	28 25 26 2
1105	29 25 33 1
1106	30 26 27 1
1107	31 27 28 1
1108	32 27 32 2
1109	33 28 29 1
1110	34 28 30 1
1111	35 28 31 1
1112	36 32 33 1
1113	37 33 34 1
1114	38 34 35 ar
1115	39 34 36 ar
1116	40 35 39 ar
1117	41 36 37 ar
1118	42 37 38 ar
1119	43 38 39 ar
1120	44 39 40 1
1121	45 40 41 1
1122	@<TRIPOS>SUBSTRUCTURE
1123	1 ** 22 GROUP 4 ** 0
1124	@<TRIPOS>PROPERTY_DATA
1125	rseq \| 1
1126	mseq \| 1
1127	S \| 72.1317901611328
1128	rmsd_refine \| 2.95840716362
1129	E_conf \| 424.630798339844
1130	E_place \| -629.5673828125
1131	E_score1 \| 10.2234916687012
1132	E_refine \| 838.115478515625
1133	E_score2 \| 72.1317901611328
1134	PLIF_pronum \| 1
1135	PLIF_raw \| [[44,63],[3238,3185],[219,214],[3,3],[0.8,0.6]]
1136	FP:PLIF \| 38 13
1137	PLIF_ligidx \| [63,44]
1138
1139	# MOE 2022.02 (io_trps.svl 2020.11)
1140

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