PC-Compounds ::= { { id { id cid 32184 }, 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 }, element { s, p, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20 }, aid2 { 2, 3, 4, 5, 10, 11, 12, 7, 9, 13, 10, 10, 13, 14, 15, 18, 21, 22, 19, 23, 24, 25, 16, 26, 17, 27, 20, 34, 20, 35, 28, 29, 30, 31, 32, 33, 36 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 32543, 10, -4 }, { 28654, 10, -4 }, { 13977, 10, -4 }, { 29225, 10, -4 }, { 38455, 10, -4 }, { -18215, 10, -4 }, { -884, 10, -3 }, { 404, 10, -4 }, { -3173, 10, -3 }, { 2014, 10, -4 }, { 40731, 10, -4 }, { 38231, 10, -4 }, { -1264, 10, -3 }, { -41086, 10, -4 }, { -35796, 10, -4 }, { -54648, 10, -4 }, { -49358, 10, -4 }, { 38646, 10, -4 }, { 48218, 10, -4 }, { -58785, 10, -4 }, { 42352, 10, -4 }, { 49464, 10, -4 }, { 40824, 10, -4 }, { 28179, 10, -4 }, { -17977, 10, -4 }, { -38441, 10, -4 }, { -28766, 10, -4 }, { 47359, 10, -4 }, { 36871, 10, -4 }, { 29825, 10, -4 }, { 48303, 10, -4 }, { 45793, 10, -4 }, { 58298, 10, -4 }, { -61995, 10, -4 }, { -52584, 10, -4 }, { -69344, 10, -4 } }, y { { 3815, 10, -4 }, { -406, 10, -4 }, { -6476, 10, -4 }, { 12117, 10, -4 }, { -11047, 10, -4 }, { 2536, 10, -4 }, { -6772, 10, -4 }, { 12813, 10, -4 }, { -11, 10, -4 }, { 66, 10, -4 }, { 20389, 10, -4 }, { -24695, 10, -4 }, { 14146, 10, -4 }, { 9967, 10, -4 }, { -12515, 10, -4 }, { 7416, 10, -4 }, { -15066, 10, -4 }, { 31163, 10, -4 }, { -32339, 10, -4 }, { -5102, 10, -4 }, { 25053, 10, -4 }, { 14296, 10, -4 }, { -25567, 10, -4 }, { -28741, 10, -4 }, { 23181, 10, -4 }, { 19869, 10, -4 }, { -20536, 10, -4 }, { 37742, 10, -4 }, { 26706, 10, -4 }, { 37193, 10, -4 }, { -42937, 10, -4 }, { -31412, 10, -4 }, { -28271, 10, -4 }, { 15169, 10, -4 }, { -24812, 10, -4 }, { -7089, 10, -4 } }, z { { 23576, 10, -4 }, { 4937, 10, -4 }, { 1684, 10, -4 }, { -5459, 10, -4 }, { -2508, 10, -4 }, { 2011, 10, -4 }, { -327, 10, -4 }, { 7036, 10, -4 }, { -8, 10, -4 }, { 289, 10, -3 }, { -5917, 10, -4 }, { 1313, 10, -4 }, { 6385, 10, -4 }, { 2532, 10, -4 }, { -4554, 10, -4 }, { 504, 10, -4 }, { -6583, 10, -4 }, { -16345, 10, -4 }, { -7113, 10, -4 }, { -4054, 10, -4 }, { 384, 10, -3 }, { -844, 10, -3 }, { 11906, 10, -4 }, { -205, 10, -4 }, { 8971, 10, -4 }, { 6082, 10, -4 }, { -6638, 10, -4 }, { -16968, 10, -4 }, { -26188, 10, -4 }, { -13948, 10, -4 }, { -4421, 10, -4 }, { -17751, 10, -4 }, { -5781, 10, -4 }, { 2471, 10, -4 }, { -10131, 10, -4 }, { -5634, 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 "00007DB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 283808, 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 { 23097, 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 { "10595046 47 18339927112172460085", "12107183 9 17981051816814027073", "12616999 72 18339361971843720424", "13167823 11 18411697669251256151", "13533116 47 18273211993320079043", "13760787 5 18410017632827069793", "13955234 65 18412265064785531456", "14528608 73 18264773327428979373", "15196674 1 18343299267248548571", "17844677 252 18334862680052769077", "18186145 218 17240202131632072771", "20281475 54 18343864411756009657", "20369508 70 17346594167160668850", "20388580 30 18340211783000464662", "20554085 129 18129376181079549032", "20612939 158 18334861614605435117", "20645477 70 18333448742348320218", "21033648 29 13830136049132229763", "21267235 1 18342181025379352939", "220451 1 18059861705395392295", "23081809 10 18131632288438761917", "23559900 14 18412822465224792946", "239999 70 18187363242531589986", "25147074 1 18129117653152706112", "268830 7 17821721741589096021", "29717793 49 18410004421486522959", "3004659 81 18411980230659422914", "312423 11 18272380736817426112", "3286 77 17703785873735462506", "34797466 226 17894911867099969709", "474 4 17314232352757801756", "495365 180 16081081606565059784", "5104073 3 17846779598843543907", "5281201 14 18187080620402862028", "6025842 7 18336267929154111038", "633830 44 18113052731814178987", "67856867 119 18411133662893888792", "7164475 11 18410855413169118196", "90127 26 17749393641952443585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38674, 10, -2 }, { 1353, 10, -2 }, { 284, 10, -2 }, { 126, 10, -2 }, { 1062, 10, -2 }, { 59, 10, -2 }, { 5, 10, -1 }, { 319, 10, -2 }, { -277, 10, -2 }, { -577, 10, -2 }, { -144, 10, -2 }, { -183, 10, -2 }, { -57, 10, -2 }, { -117, 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 { 773531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 32, 18, 50, 34, 52, 53, 10, 6, 9, 4, 25, 22, 28, 43, 13, 62, 30, 29, 40, 54, 26, 45, 12, 59, 56, 37, 3, 47, 17, 49, 46, 57, 8, 24, 2, 16, 51, 58, 61, 31, 27, 41, 39, 7, 19, 23, 11, 42, 5, 38, 35, 21, 15, 63, 60, 64, 48, 20, 44, 36, 55, 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 { "24", "1 -0.68", "10 0.58", "11 0.28", "12 0.28", "13 0.04", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 1.49", "20 -0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.33", "34 0.15", "35 0.15", "36 0.15", "4 -0.55", "5 -0.55", "6 0.59", "7 -0.71", "8 -0.57", "9 -0.02" } }, { 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 { 7, 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 { "4", "3 6 8 13 cation", "3 7 8 10 cation", "5 6 7 8 10 13 rings", "6 9 14 15 16 17 20 rings" } } }, count { heavy-atom 20, 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 1 } } }