Ticket #5224: grade-MNU-babel.mol2

File grade-MNU-babel.mol2, 10.3 KB (added by Tristan Croll, 4 years ago)

Added by email2trac

Line 
1@<TRIPOS>MOLECULE
2grade-MNU.pdb
3 104 103 0 0 0
4SMALL
5GASTEIGER
6
7@<TRIPOS>ATOM
8 1 C4 147.1520 158.9920 185.0810 C.3 1 MNU1 -0.0240
9 2 C5 145.6620 158.7120 185.2830 C.3 1 MNU1 -0.0468
10 3 C6 145.3940 157.3390 185.8910 C.3 1 MNU1 -0.0316
11 4 C7 146.0440 156.2060 185.1300 C.2 1 MNU1 -0.0726
12 5 C9 145.4940 155.6850 184.0190 C.2 1 MNU1 -0.0628
13 6 C10 146.1200 154.6200 183.2950 C.2 1 MNU1 -0.0616
14 7 C11 146.4410 154.7170 181.9950 C.2 1 MNU1 -0.0588
15 8 C12 147.0860 153.7160 181.1550 C.2 1 MNU1 -0.0504
16 9 C14 147.2640 153.9870 179.8360 C.2 1 MNU1 -0.0588
17 10 C15 147.8320 153.1390 178.8280 C.2 1 MNU1 -0.0613
18 11 C16 148.6490 153.6000 177.8650 C.2 1 MNU1 -0.0588
19 12 C17 149.2790 152.8520 176.7820 C.2 1 MNU1 -0.0504
20 13 C19 150.1460 153.5070 175.9640 C.2 1 MNU1 -0.0588
21 14 C20 150.9940 152.9640 174.9320 C.2 1 MNU1 -0.0615
22 15 C21 151.8020 153.7280 174.1610 C.2 1 MNU1 -0.0615
23 16 C22 152.6510 153.1780 173.1350 C.2 1 MNU1 -0.0588
24 17 C23 153.4870 153.8330 172.2870 C.2 1 MNU1 -0.0504
25 18 C25 154.4350 153.0420 171.5070 C.2 1 MNU1 -0.0588
26 19 C26 155.4500 153.4700 170.7350 C.2 1 MNU1 -0.0616
27 20 C27 156.3060 152.5690 170.0180 C.2 1 MNU1 -0.0628
28 21 C28 157.3780 152.9440 169.2930 C.2 1 MNU1 -0.0723
29 22 C30 158.2200 151.9120 168.5840 C.3 1 MNU1 -0.0283
30 23 C31 159.5510 151.6150 169.3000 C.3 1 MNU1 -0.0308
31 24 C32 159.3540 150.8540 170.5810 C.2 1 MNU1 -0.0847
32 25 C33 160.2010 150.0240 171.1790 C.2 1 MNU1 -0.0762
33 26 C35 159.8320 149.3430 172.4750 C.3 1 MNU1 -0.0286
34 27 C36 158.5470 148.5040 172.3730 C.3 1 MNU1 -0.0308
35 28 C1 147.5800 160.4560 184.9720 C.3 1 MNU1 0.0636
36 29 C2 148.9490 160.5820 184.3310 C.3 1 MNU1 -0.0361
37 30 C3 147.5480 161.1480 186.3230 C.3 1 MNU1 -0.0361
38 31 C8 147.3400 155.7010 185.7030 C.3 1 MNU1 -0.0435
39 32 C13 147.4980 152.4150 181.7900 C.3 1 MNU1 -0.0397
40 33 C18 148.9740 151.3800 176.6660 C.3 1 MNU1 -0.0397
41 34 C37 158.3600 147.6470 173.5920 C.2 1 MNU1 -0.0850
42 35 C24 153.5640 155.3360 172.1920 C.3 1 MNU1 -0.0397
43 36 C29 157.8250 154.3680 169.1110 C.3 1 MNU1 -0.0435
44 37 C34 161.5690 149.6930 170.6460 C.3 1 MNU1 -0.0438
45 38 C38 158.8480 146.4380 173.8210 C.2 1 MNU1 -0.0796
46 39 C39 158.5870 145.6870 175.0930 C.3 1 MNU1 -0.0440
47 40 C40 159.7040 145.7070 172.8290 C.3 1 MNU1 -0.0440
48 41 H41 147.4330 158.5350 184.2620 H 1 MNU1 0.0293
49 42 H9 144.6440 156.0210 183.6660 H 1 MNU1 0.0617
50 43 H10 146.2840 153.8050 183.8110 H 1 MNU1 0.0618
51 44 H11 146.2230 155.5580 181.5430 H 1 MNU1 0.0620
52 45 H14 146.9780 154.8600 179.4980 H 1 MNU1 0.0620
53 46 H15 147.5790 152.1970 178.8950 H 1 MNU1 0.0618
54 47 H16 148.8570 154.5570 177.8770 H 1 MNU1 0.0620
55 48 H19 150.2230 154.4780 176.0650 H 1 MNU1 0.0620
56 49 H20 151.0190 151.9960 174.8010 H 1 MNU1 0.0618
57 50 H21 151.8380 154.6890 174.3340 H 1 MNU1 0.0618
58 51 H22 152.5950 152.2040 173.0580 H 1 MNU1 0.0620
59 52 H25 154.2950 152.0750 171.5660 H 1 MNU1 0.0620
60 53 H26 155.6510 154.4230 170.6680 H 1 MNU1 0.0618
61 54 H27 156.0750 151.6190 170.0740 H 1 MNU1 0.0617
62 55 H301 158.4090 152.2360 167.6800 H 1 MNU1 0.0313
63 56 H302 157.7190 151.0760 168.4910 H 1 MNU1 0.0313
64 57 H311 160.0080 152.4520 169.5200 H 1 MNU1 0.0310
65 58 H312 160.1160 151.1160 168.6760 H 1 MNU1 0.0310
66 59 H32 158.4830 151.0210 170.9960 H 1 MNU1 0.0572
67 60 H351 160.5550 148.7530 172.7720 H 1 MNU1 0.0313
68 61 H352 159.7170 150.0330 173.1600 H 1 MNU1 0.0313
69 62 H361 157.7700 149.0930 172.2980 H 1 MNU1 0.0310
70 63 H362 158.5720 147.9540 171.5640 H 1 MNU1 0.0310
71 64 H21A 148.9400 160.2290 183.4180 H 1 MNU1 0.0257
72 65 H22A 149.6080 160.0760 184.8490 H 1 MNU1 0.0257
73 66 H23 149.2520 161.5120 184.2990 H 1 MNU1 0.0257
74 67 H31 147.9750 162.0290 186.2940 H 1 MNU1 0.0257
75 68 H32A 146.6290 161.2690 186.6370 H 1 MNU1 0.0257
76 69 H33 148.0320 160.6100 186.9830 H 1 MNU1 0.0257
77 70 H81 147.2430 154.7590 185.9490 H 1 MNU1 0.0274
78 71 H82 148.0530 155.7890 185.0380 H 1 MNU1 0.0274
79 72 H83 147.6160 156.1880 186.5060 H 1 MNU1 0.0274
80 73 H131 147.9970 152.5950 182.6130 H 1 MNU1 0.0278
81 74 H132 146.6940 151.8980 182.0020 H 1 MNU1 0.0278
82 75 H133 148.0810 151.8650 181.2290 H 1 MNU1 0.0278
83 76 H181 149.2140 150.9820 175.8070 H 1 MNU1 0.0278
84 77 H182 149.4490 150.8920 177.3700 H 1 MNU1 0.0278
85 78 H183 148.0120 151.2370 176.7690 H 1 MNU1 0.0278
86 79 H37 157.8070 148.0740 174.2770 H 1 MNU1 0.0572
87 80 H241 152.7120 155.7430 172.4450 H 1 MNU1 0.0278
88 81 H242 154.2710 155.6720 172.7800 H 1 MNU1 0.0278
89 82 H243 153.7490 155.6500 171.2850 H 1 MNU1 0.0278
90 83 H291 157.9970 154.7770 169.9840 H 1 MNU1 0.0274
91 84 H292 158.6500 154.4260 168.5860 H 1 MNU1 0.0274
92 85 H293 157.1300 154.8770 168.6460 H 1 MNU1 0.0274
93 86 H341 161.5090 148.9000 170.0750 H 1 MNU1 0.0274
94 87 H342 162.1870 149.5100 171.3820 H 1 MNU1 0.0274
95 88 H343 161.9500 150.4290 170.1250 H 1 MNU1 0.0274
96 89 H391 158.1400 146.2440 175.7630 H 1 MNU1 0.0274
97 90 H392 158.0170 144.9130 174.9050 H 1 MNU1 0.0274
98 91 H393 159.4370 145.3750 175.4650 H 1 MNU1 0.0274
99 92 H401 160.1230 144.9280 173.2480 H 1 MNU1 0.0274
100 93 H402 160.4170 146.2720 172.4660 H 1 MNU1 0.0274
101 94 H403 159.1390 145.4030 172.0900 H 1 MNU1 0.0274
102 95 H42 147.6430 158.5870 185.8250 H 1 MNU1 0.0293
103 96 O1 146.5920 160.9850 184.0910 O.3 1 MNU1 -0.3771
104 97 CM1 146.4160 162.4010 183.9980 C.3 1 MNU1 0.0371
105 98 HM11 146.0220 162.4970 183.1070 H 1 MNU1 0.0524
106 99 HM12 145.7920 162.7340 184.6750 H 1 MNU1 0.0524
107 100 HM13 147.2610 162.8930 184.0420 H 1 MNU1 0.0524
108 101 H61 145.7080 157.3190 186.8180 H 1 MNU1 0.0310
109 102 H62 144.4260 157.1940 185.9120 H 1 MNU1 0.0310
110 103 H51 145.2800 159.4040 185.8610 H 1 MNU1 0.0269
111 104 H52 145.1980 158.7600 184.4230 H 1 MNU1 0.0269
112@<TRIPOS>BOND
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