PC-Compounds ::= { { id { id cid 119034 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 77, 24, 78, 30, 82, 33, 83, 33, 7, 9, 11, 20, 8, 16, 36, 10, 17, 25, 12, 18, 26, 13, 14, 37, 13, 38, 39, 15, 23, 40, 41, 22, 30, 31, 19, 27, 42, 23, 43, 44, 24, 45, 46, 21, 47, 48, 21, 28, 33, 49, 50, 51, 52, 53, 24, 54, 55, 56, 57, 58, 59, 60, 61, 62, 29, 34, 63, 32, 64, 65, 32, 35, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 79, 80, 81 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 17, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 13, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 22, bottom 30, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 19, bottom 27, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 21, bottom 28, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 24, bottom 14, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 22, bottom 17, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 15, top 34, bottom 29, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 27, top 32, bottom 35, below 66, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 59341, 10, -4 }, { 42119, 10, -4 }, { 6776, 10, -3 }, { -44589, 10, -4 }, { -32797, 10, -4 }, { 3245, 10, -4 }, { 10558, 10, -4 }, { 26274, 10, -4 }, { -11375, 10, -4 }, { 33097, 10, -4 }, { 1194, 10, -3 }, { -18917, 10, -4 }, { 26619, 10, -4 }, { 48895, 10, -4 }, { -34241, 10, -4 }, { 2392, 10, -4 }, { 31741, 10, -4 }, { -19655, 10, -4 }, { -40865, 10, -4 }, { 1198, 10, -4 }, { -34726, 10, -4 }, { 54753, 10, -4 }, { -12399, 10, -4 }, { 44872, 10, -4 }, { 29604, 10, -4 }, { -9897, 10, -4 }, { -39317, 10, -4 }, { -56171, 10, -4 }, { -54835, 10, -4 }, { 53698, 10, -4 }, { 54765, 10, -4 }, { -60704, 10, -4 }, { -38806, 10, -4 }, { -33197, 10, -4 }, { -60379, 10, -4 }, { 9954, 10, -4 }, { 30388, 10, -4 }, { 7766, 10, -4 }, { 11954, 10, -4 }, { 31646, 10, -4 }, { 27576, 10, -4 }, { -37674, 10, -4 }, { 3938, 10, -4 }, { 5686, 10, -4 }, { 24265, 10, -4 }, { 33122, 10, -4 }, { -15782, 10, -4 }, { -18556, 10, -4 }, { 10195, 10, -4 }, { -1477, 10, -4 }, { -6595, 10, -4 }, { -39482, 10, -4 }, { -36554, 10, -4 }, { 63579, 10, -4 }, { -18095, 10, -4 }, { 49511, 10, -4 }, { 39843, 10, -4 }, { 28702, 10, -4 }, { 23384, 10, -4 }, { -19529, 10, -4 }, { -4241, 10, -4 }, { -5156, 10, -4 }, { -36251, 10, -4 }, { -60585, 10, -4 }, { -60572, 10, -4 }, { -58297, 10, -4 }, { 50131, 10, -4 }, { 50415, 10, -4 }, { 65689, 10, -4 }, { 52385, 10, -4 }, { 51012, 10, -4 }, { -71664, 10, -4 }, { -57883, 10, -4 }, { -22273, 10, -4 }, { -3613, 10, -3 }, { -36315, 10, -4 }, { 63445, 10, -4 }, { 36397, 10, -4 }, { -71295, 10, -4 }, { -56311, 10, -4 }, { -58048, 10, -4 }, { 70751, 10, -4 }, { -43361, 10, -4 } }, y { { 3986, 10, -4 }, { 26314, 10, -4 }, { -131, 10, -3 }, { -31136, 10, -4 }, { -19016, 10, -4 }, { -8893, 10, -4 }, { 2594, 10, -4 }, { 1228, 10, -4 }, { -3228, 10, -4 }, { -308, 10, -3 }, { -13354, 10, -4 }, { 3053, 10, -4 }, { -15858, 10, -4 }, { -3304, 10, -4 }, { 452, 10, -3 }, { 6316, 10, -4 }, { 15331, 10, -4 }, { -14707, 10, -4 }, { -834, 10, -3 }, { -21439, 10, -4 }, { -12119, 10, -4 }, { 8366, 10, -4 }, { 7012, 10, -4 }, { 19784, 10, -4 }, { -858, 10, -3 }, { 794, 10, -3 }, { 1762, 10, -3 }, { -6897, 10, -4 }, { 18282, 10, -4 }, { -992, 10, -4 }, { -16981, 10, -4 }, { 5803, 10, -4 }, { -19802, 10, -4 }, { 30176, 10, -4 }, { 30713, 10, -4 }, { 11362, 10, -4 }, { 4819, 10, -4 }, { -22403, 10, -4 }, { -5761, 10, -4 }, { -18851, 10, -4 }, { -24343, 10, -4 }, { 5453, 10, -4 }, { -915, 10, -4 }, { 16041, 10, -4 }, { 23092, 10, -4 }, { 15455, 10, -4 }, { -16803, 10, -4 }, { -24075, 10, -4 }, { -24285, 10, -4 }, { -30296, 10, -4 }, { -20028, 10, -4 }, { -21126, 10, -4 }, { -4246, 10, -4 }, { 12618, 10, -4 }, { 11128, 10, -4 }, { 27316, 10, -4 }, { -7364, 10, -4 }, { -19059, 10, -4 }, { -6932, 10, -4 }, { 11017, 10, -4 }, { 4638, 10, -4 }, { 16992, 10, -4 }, { 17604, 10, -4 }, { -15461, 10, -4 }, { -7, 10, -1 }, { 18576, 10, -4 }, { -8802, 10, -4 }, { 8692, 10, -4 }, { -16609, 10, -4 }, { -24824, 10, -4 }, { -20329, 10, -4 }, { 6234, 10, -4 }, { 548, 10, -3 }, { 30067, 10, -4 }, { 3106, 10, -3 }, { 39285, 10, -4 }, { 11582, 10, -4 }, { 33945, 10, -4 }, { 30204, 10, -4 }, { 31681, 10, -4 }, { 39848, 10, -4 }, { 155, 10, -4 }, { -38677, 10, -4 } }, z { { -16542, 10, -4 }, { 6209, 10, -4 }, { 19478, 10, -4 }, { -4097, 10, -4 }, { -19383, 10, -4 }, { 2063, 10, -4 }, { -5877, 10, -4 }, { -8439, 10, -4 }, { 693, 10, -3 }, { 498, 10, -3 }, { 14118, 10, -4 }, { -5027, 10, -4 }, { 10696, 10, -4 }, { 4926, 10, -4 }, { -4656, 10, -4 }, { -18442, 10, -4 }, { -12782, 10, -4 }, { 13502, 10, -4 }, { 942, 10, -4 }, { -7006, 10, -4 }, { 14542, 10, -4 }, { -3767, 10, -4 }, { -16153, 10, -4 }, { -6168, 10, -4 }, { -19956, 10, -4 }, { 17688, 10, -4 }, { 2326, 10, -4 }, { 1935, 10, -4 }, { 2254, 10, -4 }, { 19567, 10, -4 }, { 759, 10, -4 }, { 8943, 10, -4 }, { -8771, 10, -4 }, { -4098, 10, -4 }, { 9311, 10, -4 }, { 71, 10, -3 }, { 12164, 10, -4 }, { 187, 10, -2 }, { 21972, 10, -4 }, { 19956, 10, -4 }, { 3864, 10, -4 }, { -15091, 10, -4 }, { -26499, 10, -4 }, { -22263, 10, -4 }, { -10733, 10, -4 }, { -23677, 10, -4 }, { 23557, 10, -4 }, { 8005, 10, -4 }, { -12387, 10, -4 }, { -1149, 10, -4 }, { -14528, 10, -4 }, { 18634, 10, -4 }, { 21935, 10, -4 }, { 1143, 10, -4 }, { -2446, 10, -3 }, { -12659, 10, -4 }, { -23529, 10, -4 }, { -17133, 10, -4 }, { -28782, 10, -4 }, { 21782, 10, -4 }, { 26429, 10, -4 }, { 13785, 10, -4 }, { 12815, 10, -4 }, { 7202, 10, -4 }, { -8141, 10, -4 }, { -8168, 10, -4 }, { 26348, 10, -4 }, { 23468, 10, -4 }, { -85, 10, -4 }, { 803, 10, -3 }, { -8931, 10, -4 }, { 8661, 10, -4 }, { 19536, 10, -4 }, { -3558, 10, -4 }, { -1461, 10, -3 }, { 109, 10, -3 }, { -21014, 10, -4 }, { 4323, 10, -4 }, { 10095, 10, -4 }, { 19433, 10, -4 }, { 3762, 10, -4 }, { 28612, 10, -4 }, { -10249, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001D0FA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1610122, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71187, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10906281 52 17459208350958177786", "12107183 9 17829602864389129050", "12166972 35 16660364800710754108", "12236239 1 18407761430308058579", "12422481 6 17676484999754183013", "12616971 3 18186239536841137527", "12633257 1 17530963558060741504", "13224815 77 17603587434651384702", "13583140 156 17346309406106923127", "13690498 29 17845650499449848615", "13782708 43 17631733888667120447", "14068700 675 17913755375135145439", "14341114 328 18407761430160456540", "14840074 17 17167867469132755575", "14849402 71 18188491389060347140", "14856354 85 18412826923749097055", "15131766 46 15360268236425478887", "15183329 4 18113337513572724980", "15788980 27 18411983567759269666", "15840311 113 18118411640489183553", "17349148 13 16877941650488249350", "17980427 23 18187089464062128677", "18393751 57 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-2 }, { 413, 10, -2 }, { 36, 10, -1 }, { -288, 10, -2 }, { -9, 10, -2 }, { 115, 10, -2 }, { -22, 10, -2 }, { -146, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1469381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "12 -0.28", "15 0.14", "16 0.14", "19 0.06", "2 -0.68", "22 0.28", "23 -0.29", "24 0.28", "3 -0.68", "30 0.28", "33 0.66", "4 -0.65", "5 -0.57", "55 0.15", "77 0.4", "78 0.4", "82 0.4", "83 0.5", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 33 anion", "6 15 19 27 28 29 32 rings", "6 6 7 8 10 11 13 rings", "6 6 7 9 12 16 23 rings", "6 8 10 14 17 22 24 rings", "6 9 12 15 18 19 21 rings" } } }, count { heavy-atom 35, atom-chiral 12, atom-chiral-def 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }