PC-Compounds ::= { { id { id cid 638278 }, 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 }, element { 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, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 7, 29, 14, 30, 8, 19, 31, 7, 8, 9, 10, 15, 16, 12, 11, 13, 20, 11, 21, 22, 14, 23, 14, 24, 17, 25, 18, 26, 19, 27, 19, 28 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 21, right 11, rtop 22, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { -23962, 10, -4 }, { -5881, 10, -3 }, { -1098, 10, -3 }, { 63971, 10, -4 }, { -23468, 10, -4 }, { 26873, 10, -4 }, { -29439, 10, -4 }, { -10739, 10, -4 }, { -28992, 10, -4 }, { 13876, 10, -4 }, { 1962, 10, -4 }, { -4139, 10, -3 }, { -40941, 10, -4 }, { -4714, 10, -3 }, { 28139, 10, -4 }, { 38076, 10, -4 }, { 40608, 10, -4 }, { 50545, 10, -4 }, { 5181, 10, -3 }, { -24222, 10, -4 }, { 14109, 10, -4 }, { 102, 10, -3 }, { -46172, 10, -4 }, { -45374, 10, -4 }, { 19741, 10, -4 }, { 37284, 10, -4 }, { 41474, 10, -4 }, { 59235, 10, -4 }, { -15889, 10, -4 }, { -61682, 10, -4 }, { 63001, 10, -4 } }, y { { -10144, 10, -4 }, { 16632, 10, -4 }, { -23316, 10, -4 }, { 13724, 10, -4 }, { -408, 10, -3 }, { -3988, 10, -4 }, { -3794, 10, -4 }, { -11432, 10, -4 }, { 2382, 10, -4 }, { -10203, 10, -4 }, { -3949, 10, -4 }, { 3215, 10, -4 }, { 9389, 10, -4 }, { 9807, 10, -4 }, { 989, 10, -3 }, { -11917, 10, -4 }, { 15841, 10, -4 }, { -5967, 10, -4 }, { 7913, 10, -4 }, { 2102, 10, -4 }, { -20758, 10, -4 }, { 6468, 10, -4 }, { 3505, 10, -4 }, { 14503, 10, -4 }, { 16446, 10, -4 }, { -22751, 10, -4 }, { 26662, 10, -4 }, { -12194, 10, -4 }, { -14866, 10, -4 }, { 15862, 10, -4 }, { 23375, 10, -4 } }, z { { 20405, 10, -4 }, { 2002, 10, -4 }, { -7739, 10, -4 }, { 3798, 10, -4 }, { -2796, 10, -4 }, { -1924, 10, -4 }, { 966, 10, -3 }, { -4737, 10, -4 }, { -13694, 10, -4 }, { -3925, 10, -4 }, { -26, 10, -2 }, { 11285, 10, -4 }, { -12069, 10, -4 }, { 42, 10, -3 }, { -2495, 10, -4 }, { 569, 10, -4 }, { -574, 10, -4 }, { 2493, 10, -4 }, { 1921, 10, -4 }, { -23448, 10, -4 }, { -6547, 10, -4 }, { 242, 10, -4 }, { 21045, 10, -4 }, { -2057, 10, -3 }, { -4603, 10, -4 }, { 1065, 10, -4 }, { -1086, 10, -4 }, { 4436, 10, -4 }, { 17807, 10, -4 }, { 11263, 10, -4 }, { 3067, 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 "0009BD4600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 592449, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 18343580771867959366", "11089746 13 17417806267043251552", "11370993 144 18113900429293190394", "12236239 1 17632573833950961511", "12507557 5 18341896328517508128", "12596602 18 18114183038104273232", "13103583 49 12757441497162604541", "13167372 99 18271526373185719792", "13288520 33 8070031077521145095", "13533116 47 17750794350566816594", "13551218 46 13695861502466760065", "13583140 156 18187930615779093187", "13668630 136 8430317948305184896", "13675066 3 17967816054826287854", "13685833 64 9295278461599057061", "1420 369 11025795388296081784", "14341114 176 17458346317010149012", "14350574 20 9799689307444217702", "14576447 43 9583527516737456340", "15183329 4 17346609552123887492", "15188451 53 16081656694180215347", "15348495 7 17676209113020619432", "16988056 13 13527340192954268697", "1813 80 11963678763697509699", "193927 3 8214150693819156880", "19784866 240 8718537329582731089", "200 152 8862942770889269135", "20157964 124 18271244915810644087", "20300324 65 15267345115252706363", "204376 136 18343022181417418687", "20645477 56 18334853926634996614", "20645477 70 18341328895256936198", "20871999 31 13542469764931119751", "21033648 29 18261657221239474268", "21033650 10 15768679541107823624", "21637258 2 12396591762514912969", "22393880 68 12463306764775585444", "22950370 63 11241976966460689847", "23402539 116 17846774100683679933", "23402655 69 18273210937438300942", "235170 7 12751244674886611872", "23559900 14 17314523517112348543", "27216 239 18334297582794820351", "2767999 5 17918270944044753680", "2838139 119 18339917109510528629", "300161 21 17989201564861094234", "3268164 11 15267343994202873793", "34797466 226 13398620684560179290", "351380 180 18335421244659867273", "351380 3 11818995183986372824", "4325135 7 18131067169616722327", "465052 167 11602831180764604272", "474 4 18059859424203580791", "5104073 3 18335410323080397154", "542803 24 17561081406222488742", "5924683 9 17823141284109809163", "602551 16 16081093718467455234", "7970288 3 11025799803301591937", "90127 26 18260271849968717678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36753, 10, -2 }, { 1399, 10, -2 }, { 165, 10, -2 }, { 114, 10, -2 }, { 685, 10, -2 }, { 12, 10, -2 }, { -23, 10, -2 }, { -728, 10, -2 }, { -192, 10, -2 }, { 33, 10, -2 }, { 12, 10, -2 }, { -146, 10, -2 }, { 15, 10, -2 }, { 39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 796156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2014, 10, -1 } } } } }, 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 { 2, 17, 12, 20, 8, 16, 11, 1, 21, 7, 3, 22, 9, 4, 18, 10, 15, 19, 5, 6, 13, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.53", "10 -0.18", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "30 0.45", "31 0.45", "4 -0.53", "5 0.09", "6 0.03", "7 0.08", "8 0.47", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "6", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 5 7 9 12 13 14 rings", "6 6 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 57 } } }