| 1 | Furfural aminoguanidine bicarbonate.sdf
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| 2 | ChemDraw04212214263D
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| 3 |
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| 4 | 15 15 0 0 0 0 0 0 0 0999 V2000
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| 5 | -3.9345 0.7534 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 | 0.1445 -0.1234 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 | 1.4025 0.8999 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 | 4.1211 0.9803 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 | 2.9620 -1.4172 -0.0030 N 0 3 0 0 0 0 0 0 0 0 0 0
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| 10 | -2.6564 -0.1543 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 | -3.0056 -1.6954 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 | -5.1630 -0.2453 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 | -4.6532 -1.7648 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 | -1.1590 0.6345 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 | 2.7399 0.1713 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 | 5.1630 0.4231 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 | 4.1367 2.1620 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 | 4.0454 -1.8888 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 | 2.0443 -2.1620 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 | 1 6 1 0
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| 21 | 1 8 1 0
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| 22 | 2 3 1 0
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| 23 | 2 10 2 0
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| 24 | 3 11 1 0
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| 25 | 4 11 1 0
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| 26 | 4 12 1 0
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| 27 | 4 13 1 0
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| 28 | 5 11 2 0
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| 29 | 5 14 1 0
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| 30 | 5 15 1 0
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| 31 | 6 7 2 0
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| 32 | 6 10 1 0
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| 33 | 7 9 1 0
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| 34 | 8 9 2 0
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| 35 | M CHG 1 5 1
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| 36 | M END
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| 37 | > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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| 38 | 0
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| 39 |
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| 40 | > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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| 41 | 0
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| 42 |
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| 43 | > <PUBCHEM_BOND_DEF_STEREO_COUNT>
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| 44 | 1
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| 45 |
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| 46 | > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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| 47 | 0
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| 48 |
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| 49 | > <PUBCHEM_CACTVS_TAUTO_COUNT>
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| 50 | 2
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| 51 |
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| 52 | > <PUBCHEM_COMPONENT_COUNT>
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| 53 | 1
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| 54 |
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| 55 | > <PUBCHEM_COMPOUND_CID>
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| 56 | 9570079
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| 57 |
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| 58 | > <PUBCHEM_CONFORMER_DIVERSEORDER>
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| 59 | 1
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| 60 | 2
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| 61 | 3
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| 62 | 4
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| 63 |
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| 64 | > <PUBCHEM_CONFORMER_ID>
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| 65 | 0092071F00000001
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| 66 |
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| 67 | > <PUBCHEM_CONFORMER_RMSD>
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| 68 | 0.6
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| 69 |
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| 70 | > <PUBCHEM_COORDINATE_TYPE>
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| 71 | 2
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| 72 | 5
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| 73 | 10
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| 74 |
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| 75 | > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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| 76 | 3
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| 77 |
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| 78 | > <PUBCHEM_FEATURE_SELFOVERLAP>
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| 79 | 45.815
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| 80 |
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| 81 | > <PUBCHEM_HEAVY_ATOM_COUNT>
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| 82 | 14
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| 83 |
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| 84 | > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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| 85 | 0
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| 86 |
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| 87 | > <PUBCHEM_MMFF94_ENERGY>
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| 88 | 25.9262
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| 89 |
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| 90 | > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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| 91 | 21
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| 92 | 1 -0.28
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| 93 | 10 -0.15
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| 94 | 11 0.22
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| 95 | 12 -0.15
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| 96 | 13 0.47
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| 97 | 14 0.55
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| 98 | 15 0.15
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| 99 | 16 0.15
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| 100 | 17 0.06
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| 101 | 18 0.4
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| 102 | 19 0.4
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| 103 | 2 -0.52
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| 104 | 20 0.4
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| 105 | 21 0.4
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| 106 | 3 -0.52
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| 107 | 4 0.96
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| 108 | 5 -0.45
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| 109 | 6 -0.45
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| 110 | 7 -0.85
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| 111 | 8 -0.85
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| 112 | 9 0.05
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| 113 |
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| 114 | > <PUBCHEM_PHARMACOPHORE_FEATURES>
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| 115 | 9
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| 116 | 1 1 acceptor
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| 117 | 1 2 acceptor
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| 118 | 1 2 anion
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| 119 | 1 3 acceptor
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| 120 | 1 5 acceptor
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| 121 | 1 7 donor
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| 122 | 1 8 donor
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| 123 | 4 6 7 8 14 cation
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| 124 | 5 1 9 10 11 12 rings
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| 125 |
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| 126 | > <PUBCHEM_SHAPE_FINGERPRINT>
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| 127 | 10014705 185 18410570721082074084
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| 128 | 124424 183 17917713521640213776
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| 129 | 12500047 106 18271802466963845822
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| 130 | 13675066 3 18187369843531988936
|
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| 131 | 14123238 8 18260830410148940948
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| 132 | 14943859 89 18408603668983682011
|
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| 133 | 152
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| 134 | 42433 33 18408887347869433094
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| 135 | 15375358 24 18273498979114240366
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| 136 | 15501527 16 18412266104099473697
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| 137 | 17834072 33 18343299309960591502
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| 138 | 17834076 25 17346601880679235016
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| 139 | 18186145 218 16805599321983751588
|
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| 140 | 1878
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| 141 | 16 3 17060622200492552067
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| 142 | 200 152 14764631910379594106
|
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| 143 | 20279233 1 17775294880211855222
|
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| 144 | 20645477 56 18409447020219540524
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| 145 | 20645477 70 18059861619506888750
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| 146 | 22485316 2 18341893017699018454
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| 147 | 23402539 116 18
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| 148 | 201994430935382581
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| 149 | 23559900 14 18272931635820536976
|
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| 150 | 300161 21 18411130364511817312
|
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| 151 | 366044 4 18411136944001151963
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| 152 | 42 15 18260267434647378802
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| 153 | 4214541 1 18410855464565729280
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|---|
| 154 | 42788 4 18410856568672926756
|
|---|
| 155 | 5104073 3 18409729577876137874
|
|---|
| 156 | 58051976 100 18338517551013448686
|
|---|
| 157 | 6430166 295 18409165493624042604
|
|---|
| 158 | 69090 78 18343861125758108959
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| 159 | 77779 3 18409168835530462098
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| 160 |
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| 161 | > <PUBCHEM_SHAPE_MULTIPOLES>
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| 162 | 245.6
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| 163 | 10.45
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| 164 | 1.34
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| 165 | 0.56
|
|---|
| 166 | 7.02
|
|---|
| 167 | 0.2
|
|---|
| 168 | 0
|
|---|
| 169 | -1.91
|
|---|
| 170 | 0
|
|---|
| 171 | -0.55
|
|---|
| 172 | 0
|
|---|
| 173 | 0
|
|---|
| 174 | 0.02
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|---|
| 175 | 0
|
|---|
| 176 |
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| 177 | > <PUBCHEM_SHAPE_SELFOVERLAP>
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|---|
| 178 | 509.991
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|---|
| 179 |
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| 180 | > <PUBCHEM_SHAPE_VOLUME>
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|---|
| 181 | 139.7
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|---|
| 182 |
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| 183 | $$$$
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![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
