PC-Compounds ::= { { id { id cid 91475 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24 }, aid2 { 22, 57, 23, 24, 58, 5, 6, 12, 25, 8, 10, 26, 7, 14, 27, 11, 13, 19, 9, 16, 20, 15, 18, 28, 11, 29, 30, 31, 32, 15, 33, 34, 17, 23, 35, 17, 36, 37, 38, 39, 21, 40, 41, 42, 43, 22, 44, 45, 46, 47, 48, 49, 50, 51, 22, 52, 53, 54, 24, 55, 56 }, order { 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, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 16, bottom 9, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 18, bottom 15, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 23, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 18, bottom 21, below 54, parity any, 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 }, conformers { { x { { -49429, 10, -4 }, { 53466, 10, -4 }, { 57591, 10, -4 }, { -4189, 10, -4 }, { -10935, 10, -4 }, { 899, 10, -3 }, { 18929, 10, -4 }, { -24808, 10, -4 }, { -33978, 10, -4 }, { -1162, 10, -4 }, { 12463, 10, -4 }, { -13509, 10, -4 }, { 30832, 10, -4 }, { 17407, 10, -4 }, { -27122, 10, -4 }, { -32195, 10, -4 }, { 31244, 10, -4 }, { -39099, 10, -4 }, { 22983, 10, -4 }, { -22959, 10, -4 }, { -36919, 10, -4 }, { -45978, 10, -4 }, { 43871, 10, -4 }, { 44505, 10, -4 }, { -2015, 10, -4 }, { -12924, 10, -4 }, { 6413, 10, -4 }, { -42895, 10, -4 }, { 464, 10, -4 }, { -5552, 10, -4 }, { 10993, 10, -4 }, { 18812, 10, -4 }, { -8956, 10, -4 }, { -14794, 10, -4 }, { 28858, 10, -4 }, { 13323, 10, -4 }, { 18085, 10, -4 }, { -33594, 10, -4 }, { -25877, 10, -4 }, { -25979, 10, -4 }, { -41042, 10, -4 }, { 38965, 10, -4 }, { 33192, 10, -4 }, { -3097, 10, -3 }, { -46176, 10, -4 }, { 29483, 10, -4 }, { 14382, 10, -4 }, { 28388, 10, -4 }, { -1767, 10, -3 }, { -32677, 10, -4 }, { -17416, 10, -4 }, { -42387, 10, -4 }, { -28386, 10, -4 }, { -55288, 10, -4 }, { 41657, 10, -4 }, { 37889, 10, -4 }, { -4121, 10, -3 }, { 59676, 10, -4 } }, y { { 11151, 10, -4 }, { -4614, 10, -4 }, { 22518, 10, -4 }, { -11344, 10, -4 }, { 2752, 10, -4 }, { -10706, 10, -4 }, { -42, 10, -3 }, { 2861, 10, -4 }, { -8387, 10, -4 }, { 13948, 10, -4 }, { 13452, 10, -4 }, { -22147, 10, -4 }, { -2768, 10, -4 }, { -23345, 10, -4 }, { -22153, 10, -4 }, { 16493, 10, -4 }, { -18081, 10, -4 }, { -5088, 10, -4 }, { -3197, 10, -4 }, { 522, 10, -4 }, { 19571, 10, -4 }, { 8499, 10, -4 }, { 2741, 10, -4 }, { 17742, 10, -4 }, { -1409, 10, -3 }, { 4844, 10, -4 }, { -762, 10, -3 }, { -9214, 10, -4 }, { 13474, 10, -4 }, { 23774, 10, -4 }, { 16154, 10, -4 }, { 21212, 10, -4 }, { -32039, 10, -4 }, { -2076, 10, -3 }, { 1781, 10, -4 }, { -30213, 10, -4 }, { -28788, 10, -4 }, { -29585, 10, -4 }, { -25554, 10, -4 }, { 24743, 10, -4 }, { 16439, 10, -4 }, { -23139, 10, -4 }, { -20482, 10, -4 }, { -5409, 10, -4 }, { -12815, 10, -4 }, { 4688, 10, -4 }, { -367, 10, -3 }, { -12653, 10, -4 }, { 8859, 10, -4 }, { -313, 10, -4 }, { -8611, 10, -4 }, { 29081, 10, -4 }, { 21076, 10, -4 }, { 8248, 10, -4 }, { 20285, 10, -4 }, { 22789, 10, -4 }, { 11573, 10, -4 }, { 20973, 10, -4 } }, z { { -23769, 10, -4 }, { -898, 10, -4 }, { -3524, 10, -4 }, { 3508, 10, -4 }, { 3105, 10, -4 }, { -4297, 10, -4 }, { 1513, 10, -4 }, { 10565, 10, -4 }, { 4674, 10, -4 }, { 7609, 10, -4 }, { 454, 10, -4 }, { -2125, 10, -4 }, { -805, 10, -3 }, { -57, 10, -2 }, { 4763, 10, -4 }, { 9175, 10, -4 }, { -992, 10, -3 }, { -9508, 10, -4 }, { 16226, 10, -4 }, { 25786, 10, -4 }, { -4976, 10, -4 }, { -10212, 10, -4 }, { -3171, 10, -4 }, { -1229, 10, -4 }, { 13878, 10, -4 }, { -7497, 10, -4 }, { -14571, 10, -4 }, { 11059, 10, -4 }, { 18421, 10, -4 }, { 557, 10, -3 }, { -10082, 10, -4 }, { 4822, 10, -4 }, { -83, 10, -3 }, { -12925, 10, -4 }, { -17855, 10, -4 }, { -13183, 10, -4 }, { 3784, 10, -4 }, { -55, 10, -4 }, { 15114, 10, -4 }, { 12818, 10, -4 }, { 15701, 10, -4 }, { -4028, 10, -4 }, { -20439, 10, -4 }, { -16857, 10, -4 }, { -12791, 10, -4 }, { 20142, 10, -4 }, { 22956, 10, -4 }, { 17339, 10, -4 }, { 3052, 10, -3 }, { 30799, 10, -4 }, { 2807, 10, -3 }, { -5082, 10, -4 }, { -11694, 10, -4 }, { -4436, 10, -4 }, { 8995, 10, -4 }, { -8315, 10, -4 }, { -28948, 10, -4 }, { -12897, 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 "0001655300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766642, 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 { 45806, 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 { "10014705 185 18260548947862063797", "10366900 7 17561361803046461386", "10498660 4 18411423912203818620", "11089746 13 18187076235626068932", "11370993 70 18410856555455923630", "11961588 58 18114449120377013429", "12670546 177 18201434761841213765", "12788726 201 16987446291655452777", "13103583 49 10953747647166605229", "13224815 77 17989210321645497482", "13583140 156 17458350744646690801", "14790565 3 17910408186293011057", "14950920 106 11026094408541634981", "15196674 1 18341621433989708042", "15209294 21 13984663637792279853", "15238133 3 15719676454819360087", "15375358 24 18408888416873067706", "15788980 27 17458067075305460970", "16945 1 18272368719831507611", "17349148 13 18202558458413768754", "18608769 82 18410576228126926995", "18769570 83 17023175020309683628", "193927 3 12967121740001704637", "19862831 5 18271804584366846567", "200 152 17346594162765513367", "20715895 44 18261668156231348421", "21033648 29 16805889477174179693", "21709351 56 18408890663541916572", "22182313 1 18270137771609608966", "22393880 68 18408879650707906935", "231179 274 18040716961239322014", "23402539 116 17988646255169286824", "23557571 272 17240778271556640981", "23559900 14 18271532975352358902", "2748010 2 17767114676989190747", "2838139 119 17315331667365319165", "296302 2 18260830388542229155", "34934 24 18334857220980290464", "350125 39 18197789988395827675", "4028521 119 18410855451886594815", "5104073 3 18412553119647086106", "5283173 99 18334570200979858852", "633830 44 17844549728515497919", "9709674 26 18129676192264469574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 1046, 10, -2 }, { 238, 10, -2 }, { 151, 10, -2 }, { 598, 10, -2 }, { 37, 10, -2 }, { -3, 10, -1 }, { -459, 10, -2 }, { 37, 10, -1 }, { 45, 10, -2 }, { 3, 10, -1 }, { -178, 10, -2 }, { -24, 10, -2 }, { 62, 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 { 1007396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2649, 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 { 1, 5, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "13 0.06", "2 -0.57", "22 0.28", "23 0.45", "24 0.34", "3 -0.68", "57 0.4", "58 0.4" } }, { 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 { 42, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "5 6 7 13 14 17 rings", "6 4 5 6 7 10 11 rings", "6 4 5 8 9 12 15 rings", "6 8 9 16 18 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }