PC-Compounds ::= { { id { id cid 439533 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21 }, aid2 { 8, 13, 9, 28, 11, 14, 31, 19, 32, 20, 33, 22, 34, 9, 10, 23, 11, 24, 15, 16, 12, 13, 14, 17, 18, 20, 25, 21, 26, 19, 27, 19, 29, 22, 22, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 24, parity counterclockwise, 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 }, conformers { { x { { 2793, 10, -4 }, { -6341, 10, -4 }, { 20404, 10, -4 }, { 43861, 10, -4 }, { 4499, 10, -3 }, { -43909, 10, -4 }, { -59635, 10, -4 }, { -4039, 10, -4 }, { 73, 10, -4 }, { -18923, 10, -4 }, { 15021, 10, -4 }, { 22995, 10, -4 }, { 16414, 10, -4 }, { 36955, 10, -4 }, { -24683, 10, -4 }, { -26786, 10, -4 }, { 2383, 10, -3 }, { 44315, 10, -4 }, { 37767, 10, -4 }, { -38369, 10, -4 }, { -4047, 10, -3 }, { -46262, 10, -4 }, { -1524, 10, -4 }, { -2181, 10, -4 }, { -18628, 10, -4 }, { -22419, 10, -4 }, { 18706, 10, -4 }, { -4072, 10, -4 }, { 5518, 10, -3 }, { -46503, 10, -4 }, { 37785, 10, -4 }, { 38869, 10, -4 }, { -53439, 10, -4 }, { -63461, 10, -4 } }, y { { -8741, 10, -4 }, { 26925, 10, -4 }, { 28227, 10, -4 }, { 17063, 10, -4 }, { -30292, 10, -4 }, { -697, 10, -3 }, { -7147, 10, -4 }, { 3108, 10, -4 }, { 15274, 10, -4 }, { 358, 10, -4 }, { 1722, 10, -3 }, { 4842, 10, -4 }, { -7429, 10, -4 }, { 5364, 10, -4 }, { -2072, 10, -4 }, { 277, 10, -4 }, { -19249, 10, -4 }, { -6475, 10, -4 }, { -1876, 10, -3 }, { -4595, 10, -4 }, { -2245, 10, -4 }, { -4682, 10, -4 }, { 4775, 10, -4 }, { 14097, 10, -4 }, { -2143, 10, -4 }, { 216, 10, -3 }, { -28814, 10, -4 }, { 3425, 10, -3 }, { -6149, 10, -4 }, { -2285, 10, -4 }, { 24608, 10, -4 }, { -37826, 10, -4 }, { -8514, 10, -4 }, { -6807, 10, -4 } }, z { { 926, 10, -4 }, { 189, 10, -3 }, { -1804, 10, -4 }, { -2064, 10, -4 }, { 822, 10, -4 }, { -21342, 10, -4 }, { 157, 10, -3 }, { 5314, 10, -4 }, { -2998, 10, -4 }, { 4278, 10, -4 }, { -1701, 10, -4 }, { -654, 10, -4 }, { 436, 10, -4 }, { -1035, 10, -4 }, { -8173, 10, -4 }, { 15781, 10, -4 }, { 794, 10, -4 }, { -49, 10, -3 }, { 374, 10, -4 }, { -9127, 10, -4 }, { 14828, 10, -4 }, { 2375, 10, -4 }, { 15894, 10, -4 }, { -13659, 10, -4 }, { -17199, 10, -4 }, { 2555, 10, -3 }, { 1495, 10, -4 }, { -4091, 10, -4 }, { -811, 10, -4 }, { 23867, 10, -4 }, { -2322, 10, -4 }, { 1411, 10, -4 }, { -20131, 10, -4 }, { 10506, 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 "0006B4ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59908, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55864, 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 { "10411042 1 18265334998241775410", "10622 236 17915433139020758519", "11471102 20 18335986449539677816", "11796584 16 16370718198075024410", "12107183 9 17910688570247074377", "12236239 1 17917716820612881979", "12553582 1 18411706461012186470", "13134695 92 18409730672755453892", "13140716 1 18122908904696725968", "13533116 47 18343584062076613419", "13544653 18 18335144154696923444", "13760787 5 18412545409531864551", "14386348 63 17676491670133721251", "14576447 43 18200866408887453903", "15196674 1 18337675221832229992", "15375462 189 18202567284629707784", "15848702 151 18411703166698319923", "16945 1 18409455816782106672", "17349148 13 17917712409354739751", "17357779 13 18186514389099785741", "1813 80 18271259213450629270", "18186145 218 17385444302168121385", "18222031 100 18271525312687350670", "200 152 18341611508103924801", "20028762 73 18272930488427180502", "20511986 3 17845923109107462689", "20645477 70 18260828219594385218", "21033648 29 17749378300344956869", "21065201 7 16153426160015305019", "21267235 1 18411708651656633926", "21641784 216 17968960599497834996", "221357 26 18260539018667971541", "221490 88 18335423401086754388", "22224240 67 18200021989159884544", "23175994 123 18040440988421926125", "23402539 116 18338797797397455858", "23557571 272 14548474521866495233", "23559900 14 17095520665341037162", "25147074 1 18267603324894358912", "2871803 45 18114464470405675418", "312423 11 18266473026808629628", "314194 84 18342455949961231435", "33824 294 18408604794861082584", "345986 75 18130787798509160400", "34797466 226 16443359683783777879", "46194498 28 17531247330939901525", "465052 167 18342464737443298287", "474 4 18126002904215181544", "5104073 3 18339364063155275304", "5281201 14 17748828514128434573", "5283173 99 17896591804671531821", "573450 72 17275387599306901755", "602551 16 15410608237493225663", "7064713 232 17203326663426098183", "7471813 234 18202839954934368409", "77492 1 17846505867608107353", "7970288 3 18337953363920516298", "9709674 26 18333454231021047520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41166, 10, -2 }, { 1077, 10, -2 }, { 235, 10, -2 }, { 109, 10, -2 }, { 571, 10, -2 }, { 56, 10, -2 }, { 12, 10, -2 }, { -478, 10, -2 }, { 62, 10, -2 }, { -353, 10, -2 }, { 8, 10, -2 }, { 177, 10, -2 }, { -16, 10, -2 }, { -45, 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 { 916511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 218, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 9, 12, 4, 5, 8, 11, 10, 6, 7, 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 { "32", "1 -0.36", "10 -0.14", "11 0.42", "12 0.09", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 -0.15", "22 0.08", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "34 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.53", "8 0.42", "9 0.34" } }, { 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 { 16, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "6 1 8 9 11 12 13 rings", "6 10 15 16 20 21 22 rings", "6 12 13 14 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 998 } } }