PC-Compounds ::= { { id { id cid 61399135 }, 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 }, element { cl, cl, s, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18 }, aid2 { 10, 17, 7, 9, 7, 8, 14, 25, 26, 7, 10, 11, 9, 12, 13, 15, 16, 19, 17, 20, 18, 21, 15, 16, 22, 23, 18, 24 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -16712, 10, -4 }, { 57752, 10, -4 }, { 4713, 10, -4 }, { 6179, 10, -4 }, { -58388, 10, -4 }, { -16583, 10, -4 }, { -2198, 10, -4 }, { 19207, 10, -4 }, { 20444, 10, -4 }, { -24091, 10, -4 }, { -2296, 10, -3 }, { 30945, 10, -4 }, { 32976, 10, -4 }, { -44352, 10, -4 }, { -37975, 10, -4 }, { -36844, 10, -4 }, { 43454, 10, -4 }, { 44433, 10, -4 }, { -17275, 10, -4 }, { 30135, 10, -4 }, { 33815, 10, -4 }, { -43872, 10, -4 }, { -41696, 10, -4 }, { 5417, 10, -3 }, { -63014, 10, -4 }, { -6384, 10, -3 } }, y { { -25287, 10, -4 }, { 3578, 10, -4 }, { -2406, 10, -4 }, { 3012, 10, -4 }, { 414, 10, -3 }, { 1468, 10, -4 }, { 1007, 10, -4 }, { 1804, 10, -4 }, { -116, 10, -3 }, { -9878, 10, -4 }, { 13701, 10, -4 }, { 3281, 10, -4 }, { -2692, 10, -4 }, { 3242, 10, -4 }, { -899, 10, -3 }, { 14588, 10, -4 }, { 177, 10, -3 }, { -1178, 10, -4 }, { 2266, 10, -3 }, { 5585, 10, -4 }, { -4994, 10, -4 }, { -17812, 10, -4 }, { 24177, 10, -4 }, { -2354, 10, -4 }, { 13007, 10, -4 }, { -4079, 10, -4 } }, z { { 5203, 10, -4 }, { 14662, 10, -4 }, { -16982, 10, -4 }, { 8192, 10, -4 }, { 2462, 10, -4 }, { -577, 10, -4 }, { -1712, 10, -4 }, { 3578, 10, -4 }, { -1003, 10, -3 }, { 2505, 10, -4 }, { -2645, 10, -4 }, { 11286, 10, -4 }, { -16176, 10, -4 }, { 1445, 10, -4 }, { 3517, 10, -4 }, { -1636, 10, -4 }, { 5231, 10, -4 }, { -8323, 10, -4 }, { -5039, 10, -4 }, { 21877, 10, -4 }, { -26753, 10, -4 }, { 5922, 10, -4 }, { -3269, 10, -4 }, { -13029, 10, -4 }, { 964, 10, -4 }, { 4698, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A8E05F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 534911, 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 { 30518, 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 { "10 15 17917416675814301856", "11471102 20 16415763020559087380", "12107183 9 16738307865591308304", "12236239 1 17167865270457496941", "12403259 415 17988928816583131261", "12500047 106 18410292514491190174", "12616971 3 16588302817332410446", "12916748 109 18410297986548427273", "13533116 47 18200035023610362342", "13583140 156 18265027220536846716", "13862211 1 14851877037822287432", "14386348 63 17989212550680666118", "15042514 8 18189062048485066931", "15375358 24 17989208152871616278", "1813 80 16009030515292318382", "19489759 90 18411697681966943745", "200 152 15647047166496141588", "20279233 1 18060143145379342446", "204376 136 16630524059607092214", "20645477 56 18410856568388122649", "20645477 70 16773523170503474678", "21033648 29 17417798518268414584", "21267235 1 15357695250230208968", "22854114 59 17418376899917620764", "23175994 123 17561089111499657553", "23402539 116 18410848876555181653", "23402655 69 15195564598171410020", "23557571 272 18270413693204136196", "23559900 14 18341626880061273366", "26918003 58 17418095420746364482", "2916195 48 18131345297985981073", "34797466 226 18340784718483986868", "351380 180 18131630088692904353", "4340502 62 18412824668690819090", "474 4 14620211110170331794", "5104073 3 18041853929435655785", "542803 24 17530687606063885108", "573450 72 17967811660673674450", "602551 16 18336828696958645298", "77492 1 17240769501185975911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36806, 10, -2 }, { 1147, 10, -2 }, { 138, 10, -2 }, { 134, 10, -2 }, { 166, 10, -2 }, { 76, 10, -2 }, { 34, 10, -2 }, { -156, 10, -2 }, { -332, 10, -2 }, { -18, 10, -1 }, { -1, 10, -1 }, { 19, 10, -1 }, { -3, 10, -2 }, { 16, 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 { 785194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 4, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "3 -0.08", "4 -0.57", "5 -0.9", "6 0.05", "7 0.33", "8 0.23", "9 0.04" } }, { 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 { 1, 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 4 acceptor", "1 5 cation", "1 5 donor", "5 3 4 7 8 9 rings", "6 6 10 11 14 15 16 rings", "6 8 9 12 13 17 18 rings" } } }, count { heavy-atom 18, 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 } } }