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Showing structure for FDB012322 (Progoitrin)
5281139 -OEChem-12282200413D 43 43 0 1 0 0 0 0 0999 V2000 0.2452 -1.5302 1.5999 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 2.6604 0.5460 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -0.2570 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -0.7692 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.1767 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -0.9481 2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 1.2834 -2.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -2.7799 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 1.0353 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 2.9341 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 3.2438 1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 3.0458 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 0.5820 1.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -0.0781 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6238 0.1860 -0.9781 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9105 -0.9477 1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1806 0.6798 -1.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5039 -0.4043 0.8961 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7670 0.8365 -2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -0.7084 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -1.6343 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 -2.0431 -0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7523 -2.9204 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -2.6430 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 0.8699 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -0.7325 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -1.9804 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 1.6522 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 0.5659 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 1.5680 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -0.1173 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 -0.7995 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 0.8534 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -1.4171 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 -2.5234 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 -1.1410 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.6299 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -1.1565 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -3.8386 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -2.1627 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 -3.3191 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 -1.7444 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 2.4614 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 10 43 1 0 0 0 0 13 20 2 3 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281139 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 103 110 95 131 92 19 143 14 63 89 125 56 129 27 80 15 145 102 114 73 60 26 109 76 139 96 50 41 22 7 115 128 121 29 3 133 78 144 54 99 116 147 40 120 122 43 134 33 61 45 108 13 137 142 35 117 31 94 91 75 126 118 111 105 58 79 51 5 97 104 140 70 36 119 59 124 141 112 2 47 24 23 37 81 52 90 30 86 16 85 28 10 42 127 82 4 148 130 9 65 17 136 93 101 135 88 132 87 66 69 39 107 100 49 57 32 113 62 64 44 18 67 106 21 74 68 77 12 6 146 123 83 84 48 34 72 138 38 11 55 98 46 20 71 8 25 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.37 10 -0.68 11 -0.65 12 -0.65 13 -0.51 14 0.28 15 0.28 16 0.28 17 0.28 18 0.51 19 0.28 2 1.67 20 0.53 21 0.06 22 0.42 23 -0.29 24 -0.3 3 -0.56 32 0.4 33 0.4 34 0.4 37 0.4 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.5 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 4 2 10 11 12 anion 6 3 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050957300000001 > <PUBCHEM_MMFF94_ENERGY> 43.2058 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.433 > <PUBCHEM_SHAPE_FINGERPRINT> 11582403 64 16051198928968216610 11640471 11 18189065200231101848 12156800 1 15871600430447938205 12553582 1 18268154347518079155 12788726 201 18338519745884284827 13583140 156 17418078902882626778 14004458 79 18272086132579378499 14294032 229 18341621352781371529 14464042 87 18260827137642493343 15420108 30 17469580937432792089 16752209 62 18413101788312384923 1813 80 17843126059191012531 19026451 147 17907302404892915079 192875 21 18115023133786647278 20600515 1 17629468963823645011 21285901 2 17560250235809904983 2132832 1 18188480380304163216 21524375 3 18119815707651469721 22620623 9 18060418028140422835 23352939 185 17604694681932284839 23419403 2 17543579478641868276 23557571 272 18131630088750900899 23598288 3 18335149682763055923 23598291 2 18186518774398713714 266924 1 18261097548710058035 57100710 210 18131064969791847086 57100710 29 18188212004887917993 6287921 2 17547858456402275285 633830 44 17532397347383685118 6438718 38 18337125487434941768 7164475 11 18411130338156951403 7471813 234 18264483069291107996 7615 1 18114455704350972922 > <PUBCHEM_SHAPE_MULTIPOLES> 437.93 8.78 3.68 2.29 3.06 2.55 -0.6 -2.59 -1.76 -6.69 0.14 1 0.17 -3.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 848.335 > <PUBCHEM_SHAPE_VOLUME> 265.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012322 (Progoitrin)
