PC-Compounds ::= { { id { id cid 49792481 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 19, 23, 17, 18, 14, 43, 15, 44, 16, 45, 20, 47, 21, 13, 21, 42, 19, 22, 11, 12, 13, 28, 12, 29, 30, 31, 32, 33, 34, 15, 16, 35, 17, 36, 18, 37, 19, 38, 20, 39, 40, 41, 24, 23, 25, 26, 25, 27, 46, 27, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 18, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 15, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 20, below 39, 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 }, conformers { { x { { -1238, 10, -3 }, { -32637, 10, -4 }, { -47695, 10, -4 }, { -31721, 10, -4 }, { -39888, 10, -4 }, { -49381, 10, -4 }, { 53231, 10, -4 }, { 4484, 10, -3 }, { -5769, 10, -4 }, { 60838, 10, -4 }, { 69175, 10, -4 }, { 54566, 10, -4 }, { 57535, 10, -4 }, { -46422, 10, -4 }, { -32529, 10, -4 }, { -48728, 10, -4 }, { -30146, 10, -4 }, { -46021, 10, -4 }, { -15994, 10, -4 }, { -47553, 10, -4 }, { 43493, 10, -4 }, { 6014, 10, -4 }, { 4424, 10, -4 }, { 3005, 10, -3 }, { 1907, 10, -3 }, { 15407, 10, -4 }, { 2822, 10, -3 }, { 6241, 10, -3 }, { 7627, 10, -3 }, { 72381, 10, -4 }, { 47966, 10, -4 }, { 51845, 10, -4 }, { 65381, 10, -4 }, { 56793, 10, -4 }, { -54091, 10, -4 }, { -24884, 10, -4 }, { -58927, 10, -4 }, { -36835, 10, -4 }, { -52888, 10, -4 }, { -56382, 10, -4 }, { -38681, 10, -4 }, { 36728, 10, -4 }, { -5654, 10, -3 }, { -38498, 10, -4 }, { -30885, 10, -4 }, { 20141, 10, -4 }, { -50376, 10, -4 }, { 14051, 10, -4 }, { 36721, 10, -4 } }, y { { -2779, 10, -3 }, { 13, 10, -3 }, { 18494, 10, -4 }, { -5467, 10, -4 }, { 26433, 10, -4 }, { 43, 10, -3 }, { -14475, 10, -4 }, { 4582, 10, -4 }, { -2872, 10, -4 }, { 19777, 10, -4 }, { 32098, 10, -4 }, { 33354, 10, -4 }, { 11254, 10, -4 }, { 8786, 10, -4 }, { 2383, 10, -4 }, { 1528, 10, -3 }, { -6758, 10, -4 }, { 5107, 10, -4 }, { -11072, 10, -4 }, { 11022, 10, -4 }, { -8011, 10, -4 }, { -10173, 10, -4 }, { -24061, 10, -4 }, { -13504, 10, -4 }, { -4867, 10, -4 }, { -32796, 10, -4 }, { -27285, 10, -4 }, { 14059, 10, -4 }, { 34681, 10, -4 }, { 34678, 10, -4 }, { 36777, 10, -4 }, { 36771, 10, -4 }, { 3748, 10, -4 }, { 17129, 10, -4 }, { 1158, 10, -4 }, { 10203, 10, -4 }, { 19221, 10, -4 }, { -15456, 10, -4 }, { -3404, 10, -4 }, { 17464, 10, -4 }, { 167, 10, -2 }, { 9327, 10, -4 }, { 22459, 10, -4 }, { -12423, 10, -4 }, { 23041, 10, -4 }, { 5932, 10, -4 }, { 4432, 10, -4 }, { -43565, 10, -4 }, { -34058, 10, -4 } }, z { { 1989, 10, -4 }, { -9679, 10, -4 }, { 24345, 10, -4 }, { 26676, 10, -4 }, { -946, 10, -4 }, { -33967, 10, -4 }, { 274, 10, -3 }, { -7467, 10, -4 }, { 1191, 10, -4 }, { 2523, 10, -4 }, { 545, 10, -4 }, { 3741, 10, -4 }, { -9255, 10, -4 }, { 13987, 10, -4 }, { 14781, 10, -4 }, { 342, 10, -4 }, { 2629, 10, -4 }, { -10781, 10, -4 }, { 1907, 10, -4 }, { -24742, 10, -4 }, { -1509, 10, -4 }, { 647, 10, -4 }, { 973, 10, -4 }, { -66, 10, -3 }, { -184, 10, -4 }, { 498, 10, -4 }, { -322, 10, -4 }, { 11588, 10, -4 }, { 8311, 10, -4 }, { -9473, 10, -4 }, { -4136, 10, -4 }, { 13652, 10, -4 }, { -10686, 10, -4 }, { -18473, 10, -4 }, { 15828, 10, -4 }, { 15583, 10, -4 }, { -285, 10, -4 }, { 3127, 10, -4 }, { -9754, 10, -4 }, { -25316, 10, -4 }, { -27727, 10, -4 }, { -11277, 10, -4 }, { 23562, 10, -4 }, { 26169, 10, -4 }, { -2331, 10, -4 }, { -99, 10, -4 }, { -42773, 10, -4 }, { 747, 10, -4 }, { -737, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C5E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 646142, 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 { 76218, 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 { "10319926 262 16008747979173530626", "10883706 89 17604407641310714816", "11796584 16 13038904387371150366", "12236239 1 17701814394027434795", "12390115 104 18268445692619480698", "12403259 118 17168146796963441558", "12422481 6 17240759618946380404", "13583140 156 17022906709877109771", "13878862 14 18261936493783490710", "14251764 75 18339934813333937784", "14790565 3 18341339894356529112", "14848178 96 18341610438910275920", "14950920 106 14490475343483257564", "1768 210 18270673281080065308", "17870717 6 13973966485118450097", "193927 3 10735884971626085678", "20691028 202 18341903969354557569", "21033648 144 18408038537181599902", "21033648 29 17458340819256695117", "21033650 10 14835862659126741026", "21401589 2 18187370968813693850", "21599406 157 14405197196190811536", "21859007 373 17604973855191166294", "22122407 14 18196948685928590985", "23559900 14 16083630094077474355", "25122255 55 12463564088839909197", "25269216 80 16558749078928700917", "2748736 6 18341325682732110000", "2838139 119 18411698747287586414", "3459 39 18339911732332442784", "350125 39 18268436896326239051", "3610482 184 17203337688907587097", "376196 1 18340208587693074130", "437795 96 18113610231317770588", "50009960 94 11022728765406671740", "5104073 3 18187648046408876146", "513202 73 9655306950980728031", "543368 44 18272371988185536009", "57724786 102 18198354956762565979", "6034566 193 18201726145608253751", "633830 44 18056490460731661799", "636775 72 17910675694732491720", "6697151 62 17682380469718985874", "7918774 8 9871475339606803068" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51432, 10, -2 }, { 1655, 10, -2 }, { 375, 10, -2 }, { 185, 10, -2 }, { 1481, 10, -2 }, { 2, 10, -2 }, { -59, 10, -2 }, { 174, 10, -1 }, { -192, 10, -2 }, { 495, 10, -2 }, { 44, 10, -2 }, { -496, 10, -2 }, { 84, 10, -2 }, { 29, 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 { 1088879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 19, 61, 26, 49, 25, 21, 27, 52, 41, 14, 8, 55, 12, 36, 3, 15, 59, 35, 16, 28, 38, 23, 13, 7, 5, 11, 22, 62, 54, 42, 48, 9, 31, 37, 47, 46, 2, 17, 58, 6, 20, 57, 10, 40, 50, 24, 4, 30, 56, 51, 44, 45, 32, 43, 34, 18, 60, 33, 53, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.19", "11 -0.2", "12 -0.2", "13 0.4", "14 0.28", "15 0.28", "16 0.28", "17 0.46", "18 0.28", "19 0.2", "2 -0.56", "20 0.28", "21 0.54", "22 0.23", "23 0.04", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "29 0.1", "3 -0.68", "30 0.1", "31 0.1", "32 0.1", "4 -0.68", "42 0.37", "43 0.4", "44 0.4", "45 0.4", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.68", "6 -0.68", "7 -0.57", "8 -0.73", "9 -0.57" } }, { 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 { 78, 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 { "15", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 1 9 19 22 23 rings", "6 2 14 15 16 17 18 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }