PC-Compounds ::= { { id { id cid 54677847 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 14, 45, 13, 4, 10, 13, 7, 9, 6, 13, 14, 8, 26, 27, 11, 17, 12, 28, 29, 14, 18, 11, 19, 20, 15, 30, 31, 16, 32, 33, 22, 34, 35, 21, 36, 21, 37, 23, 38, 24, 39, 40, 25, 41, 42, 24, 43, 44, 46, 47, 48 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -14602, 10, -4 }, { 347, 10, -3 }, { 14136, 10, -4 }, { 14691, 10, -4 }, { -6459, 10, -4 }, { -17714, 10, -4 }, { 25888, 10, -4 }, { -28488, 10, -4 }, { 5523, 10, -4 }, { 24997, 10, -4 }, { 32468, 10, -4 }, { -35884, 10, -4 }, { 3744, 10, -4 }, { -5544, 10, -4 }, { -4642, 10, -3 }, { -53255, 10, -4 }, { 2829, 10, -3 }, { 809, 10, -3 }, { 28968, 10, -4 }, { 44197, 10, -4 }, { 19296, 10, -4 }, { -63558, 10, -4 }, { 40622, 10, -4 }, { 48147, 10, -4 }, { -70603, 10, -4 }, { -2238, 10, -3 }, { -13676, 10, -4 }, { -24087, 10, -4 }, { -35864, 10, -4 }, { -40657, 10, -4 }, { -28675, 10, -4 }, { -53913, 10, -4 }, { -41663, 10, -4 }, { -45724, 10, -4 }, { -58163, 10, -4 }, { 36936, 10, -4 }, { 155, 10, -3 }, { 23261, 10, -4 }, { 50179, 10, -4 }, { 21092, 10, -4 }, { -58642, 10, -4 }, { -71024, 10, -4 }, { 43829, 10, -4 }, { 57174, 10, -4 }, { -14344, 10, -4 }, { -75903, 10, -4 }, { -77916, 10, -4 }, { -63449, 10, -4 } }, y { { 2441, 10, -3 }, { -20431, 10, -4 }, { -418, 10, -3 }, { 8942, 10, -4 }, { 1704, 10, -4 }, { -3038, 10, -4 }, { 10756, 10, -4 }, { -10676, 10, -4 }, { 18974, 10, -4 }, { -11059, 10, -4 }, { -1889, 10, -4 }, { -2691, 10, -4 }, { -8751, 10, -4 }, { 14511, 10, -4 }, { -10889, 10, -4 }, { -2539, 10, -4 }, { 23596, 10, -4 }, { 31661, 10, -4 }, { -24489, 10, -4 }, { -6323, 10, -4 }, { 3392, 10, -3 }, { -10794, 10, -4 }, { -28609, 10, -4 }, { -19671, 10, -4 }, { -2443, 10, -4 }, { 5407, 10, -4 }, { -9441, 10, -4 }, { -19617, 10, -4 }, { -14333, 10, -4 }, { 6032, 10, -4 }, { 1129, 10, -4 }, { -14588, 10, -4 }, { -19659, 10, -4 }, { 1336, 10, -4 }, { 6126, 10, -4 }, { 25563, 10, -4 }, { 40091, 10, -4 }, { -31646, 10, -4 }, { 555, 10, -4 }, { 4387, 10, -3 }, { -19323, 10, -4 }, { -14843, 10, -4 }, { -38962, 10, -4 }, { -23073, 10, -4 }, { 31449, 10, -4 }, { 5987, 10, -4 }, { -8543, 10, -4 }, { 1514, 10, -4 } }, z { { -15538, 10, -4 }, { -16406, 10, -4 }, { -4709, 10, -4 }, { -595, 10, -4 }, { -16646, 10, -4 }, { -25434, 10, -4 }, { 7326, 10, -4 }, { -17789, 10, -4 }, { -3791, 10, -4 }, { 509, 10, -4 }, { 8067, 10, -4 }, { -6985, 10, -4 }, { -12888, 10, -4 }, { -12382, 10, -4 }, { 495, 10, -4 }, { 11349, 10, -4 }, { 12577, 10, -4 }, { 1525, 10, -4 }, { -697, 10, -4 }, { 14555, 10, -4 }, { 9578, 10, -4 }, { 19054, 10, -4 }, { 5833, 10, -4 }, { 13361, 10, -4 }, { 29628, 10, -4 }, { -30658, 10, -4 }, { -33379, 10, -4 }, { -13194, 10, -4 }, { -25047, 10, -4 }, { -11616, 10, -4 }, { 334, 10, -4 }, { -6606, 10, -4 }, { 505, 10, -3 }, { 18318, 10, -4 }, { 675, 10, -3 }, { 18848, 10, -4 }, { -516, 10, -4 }, { -6513, 10, -4 }, { 20472, 10, -4 }, { 13576, 10, -4 }, { 23876, 10, -4 }, { 12123, 10, -4 }, { 5001, 10, -4 }, { 1836, 10, -3 }, { -8878, 10, -4 }, { 25082, 10, -4 }, { 35022, 10, -4 }, { 36908, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342515700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513554, 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 { 45995, 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 { "10190108 129 18337964505308119528", "10928967 22 14779830537895843137", "10967382 1 17981567690179198436", "11545043 162 17675920985376722895", "11796584 16 15791719824701134511", "12422481 6 18059859398871250105", "12553582 1 18199160976817797558", "12633257 1 18272367594597626583", "12661589 4 15431747517654735995", "13103583 49 18343302583000406319", "13140716 1 17691937759936721916", "13257819 101 12607394520488964786", "13383661 66 17459763522721143795", "13965767 371 17632577192837380997", "14251764 30 16950289494643612283", "14294032 229 15769218388343427719", "14739800 52 16341147004085530984", "14765038 42 17987507281888501680", "14790565 3 17760350485903866196", "14950920 106 18340773736611397987", "15238133 3 16630528461642673947", "15475509 8 17632034013019233468", "15475509 84 18201723903614655689", "16945 1 17908947163088371284", "17138139 8 13190347906566901985", "20642791 268 17703494593337904040", "20739085 24 18341609343382814212", "21421861 104 18201442501414608840", "21427221 339 17846495988951276717", "21796203 349 18411972556075020770", "23559900 14 16837095670814104986", "2748010 2 17839140140514089932", "2838139 119 12823001002912758251", "3117164 225 18342736300220512809", "341906 21 15626226866226657563", "3459 39 15913327962469473867", "458136 41 18120361318822358556", "5104073 3 17981295960441280010", "86090 222 17676214563334761923", "960060 61 11098126821518277235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 1194, 10, -2 }, { 335, 10, -2 }, { 233, 10, -2 }, { 227, 10, -1 }, { 191, 10, -2 }, { -9, 10, -2 }, { -75, 10, -1 }, { -1268, 10, -2 }, { -438, 10, -2 }, { -48, 10, -2 }, { 363, 10, -2 }, { -33, 10, -2 }, { 38, 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 { 1090627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 271, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 25, 24, 31, 40, 2, 18, 38, 16, 39, 32, 35, 37, 29, 26, 36, 15, 21, 34, 33, 20, 5, 4, 28, 13, 10, 6, 12, 17, 19, 8, 9, 23, 3, 14, 27, 22, 7, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 -0.15", "13 0.56", "14 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "3 0.29", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.15", "40 0.15", "43 0.15", "44 0.15", "45 0.45", "5 -0.12", "6 0.14", "9 0.03" } }, { 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 { 6, 10, 0 } }, { 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 donor", "1 2 acceptor", "1 25 hydrophobe", "3 15 16 22 hydrophobe", "3 6 8 12 hydrophobe", "5 3 4 7 10 11 rings", "6 10 11 19 20 23 24 rings", "6 3 4 5 9 13 14 rings", "6 4 7 9 17 18 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }