PC-Compounds ::= { { id { id cid 18671255 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26 }, aid2 { 4, 7, 8, 9, 6, 10, 11, 19, 20, 17, 18, 33, 21, 36, 37, 40, 19, 22, 23, 23, 24, 22, 26, 25, 26, 25, 38, 39, 18, 20, 27, 19, 28, 29, 21, 30, 31, 32, 24, 34, 25, 35 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 17, above 4, top 18, bottom 20, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 19, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 17, bottom 21, below 30, parity any, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -28302, 10, -4 }, { -43291, 10, -4 }, { -7, 10, -1 }, { -25401, 10, -4 }, { 699, 10, -4 }, { -30951, 10, -4 }, { -14969, 10, -4 }, { -39527, 10, -4 }, { -31813, 10, -4 }, { -3782, 10, -3 }, { -39203, 10, -4 }, { 15409, 10, -4 }, { 29887, 10, -4 }, { 30898, 10, -4 }, { 54066, 10, -4 }, { 59914, 10, -4 }, { -18121, 10, -4 }, { -3262, 10, -4 }, { 2591, 10, -4 }, { -18908, 10, -4 }, { -31123, 10, -4 }, { 27845, 10, -4 }, { 17158, 10, -4 }, { 36678, 10, -4 }, { 5025, 10, -3 }, { 44297, 10, -4 }, { -21689, 10, -4 }, { -292, 10, -4 }, { 415, 10, -3 }, { -18662, 10, -4 }, { -40225, 10, -4 }, { -30849, 10, -4 }, { -2129, 10, -4 }, { 8878, 10, -4 }, { 47713, 10, -4 }, { -13837, 10, -4 }, { -43471, 10, -4 }, { 69714, 10, -4 }, { 57091, 10, -4 }, { -28464, 10, -4 } }, y { { 33559, 10, -4 }, { -3486, 10, -3 }, { -11083, 10, -4 }, { 1844, 10, -3 }, { 22916, 10, -4 }, { -25327, 10, -4 }, { 41516, 10, -4 }, { 38955, 10, -4 }, { 34812, 10, -4 }, { -38906, 10, -4 }, { -46967, 10, -4 }, { -4083, 10, -4 }, { -119, 10, -2 }, { 4585, 10, -4 }, { 1074, 10, -4 }, { -9622, 10, -4 }, { 9759, 10, -4 }, { 12457, 10, -4 }, { -854, 10, -4 }, { -4696, 10, -4 }, { -12042, 10, -4 }, { -1454, 10, -4 }, { -10367, 10, -4 }, { -6374, 10, -4 }, { -4934, 10, -4 }, { 5397, 10, -4 }, { 10788, 10, -4 }, { 1517, 10, -3 }, { -1246, 10, -4 }, { -5386, 10, -4 }, { -6866, 10, -4 }, { -12223, 10, -4 }, { 20649, 10, -4 }, { -13546, 10, -4 }, { 10158, 10, -4 }, { 50849, 10, -4 }, { 47812, 10, -4 }, { -8459, 10, -4 }, { -1411, 10, -3 }, { -41807, 10, -4 } }, z { { -2147, 10, -4 }, { 1424, 10, -4 }, { 1563, 10, -4 }, { -7195, 10, -4 }, { 9028, 10, -4 }, { -3085, 10, -4 }, { -6664, 10, -4 }, { -12461, 10, -4 }, { 12391, 10, -4 }, { 1611, 10, -3 }, { -5644, 10, -4 }, { -1361, 10, -4 }, { -16402, 10, -4 }, { 15222, 10, -4 }, { 8399, 10, -4 }, { -12195, 10, -4 }, { 1279, 10, -4 }, { 331, 10, -4 }, { 4873, 10, -4 }, { -3348, 10, -4 }, { 1879, 10, -4 }, { 3639, 10, -4 }, { -13406, 10, -4 }, { -5836, 10, -4 }, { -3129, 10, -4 }, { 16735, 10, -4 }, { 11601, 10, -4 }, { -9865, 10, -4 }, { 15721, 10, -4 }, { -143, 10, -2 }, { -1413, 10, -4 }, { 12856, 10, -4 }, { 18049, 10, -4 }, { -19596, 10, -4 }, { 25864, 10, -4 }, { -3868, 10, -4 }, { -10974, 10, -4 }, { -10002, 10, -4 }, { -20803, 10, -4 }, { 15589, 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 "011CE69700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212955, 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 { 86963, 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 { "10319926 262 18268692958434848058", "10411042 1 18193838365223498279", "11056379 131 18408890637223869542", "12363563 72 18191029117167183795", "12403259 415 17989203738320404416", "12596602 18 16372156316430122064", "12788726 201 18188216531926223386", "13140716 1 18339080527211206553", "13540713 4 18131910451879610442", "13583140 156 18059287678631878094", "13899415 180 18122332743292221727", "14178342 30 18334854983255252582", "15324884 4 17917413338266302080", "17539 30 18409724084839695583", "1813 80 18196661919657639999", "19427546 20 18335709342502626548", "20101258 96 18336838592642014009", "20505436 4 17605846806708703960", "20645477 56 18268434525003066437", "20739085 24 17695062597473103095", "21065201 7 18412258407581168514", "21304303 282 17830134014900615029", "21796203 349 17614034062358158003", "22182313 1 17846221042477739446", "23557571 272 18343024358918001220", "23559900 14 18128256676088346310", "3380486 145 17488165170865407637", "4409770 3 18335419037742840759", "5104073 3 18060137631374908914", "59755656 520 18119242870440577413", "7399639 24 18057874934922737922", "77188 2 18121783000579045541", "7808743 9 18263367997535564236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46504, 10, -2 }, { 11, 10, 0 }, { 527, 10, -2 }, { 131, 10, -2 }, { 1091, 10, -2 }, { 84, 10, -2 }, { 14, 10, -2 }, { -578, 10, -2 }, { 14, 10, -2 }, { -1347, 10, -2 }, { -3, 10, -1 }, { 88, 10, -2 }, { -2, 10, -2 }, { 196, 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 { 969246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 267, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 131, 8, 108, 154, 162, 98, 215, 150, 216, 6, 47, 32, 210, 70, 28, 68, 137, 165, 75, 164, 196, 41, 16, 125, 168, 141, 27, 200, 145, 33, 153, 72, 37, 91, 139, 34, 182, 127, 103, 99, 51, 208, 101, 84, 65, 29, 217, 39, 93, 159, 45, 212, 114, 24, 61, 23, 19, 4, 204, 21, 106, 111, 104, 148, 102, 12, 191, 147, 195, 211, 20, 89, 167, 144, 87, 81, 97, 174, 56, 95, 199, 161, 120, 44, 22, 62, 158, 157, 187, 40, 163, 85, 130, 207, 78, 14, 193, 82, 197, 71, 50, 155, 116, 181, 67, 54, 175, 42, 173, 183, 136, 117, 203, 52, 190, 30, 112, 142, 57, 76, 105, 94, 73, 43, 180, 55, 206, 26, 48, 201, 5, 25, 202, 3, 118, 121, 123, 2, 77, 113, 110, 152, 36, 18, 11, 160, 17, 124, 7, 146, 90, 83, 179, 133, 198, 135, 69, 171, 74, 151, 64, 156, 79, 132, 109, 176, 178, 9, 143, 107, 31, 100, 149, 122, 138, 169, 192, 186, 35, 218, 10, 188, 86, 13, 126, 66, 213, 92, 170, 49, 134, 46, 53, 115, 184, 88, 59, 119, 214, 38, 58, 194, 96, 129, 172, 185, 15, 209, 60, 140, 166, 63, 205, 128, 189, 177 } } } } }, props { { 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 { "17", "1 10 acceptor", "1 11 acceptor", "1 16 cation", "1 16 donor", "1 3 acceptor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 13 23 cation", "3 12 14 22 cation", "3 14 15 26 cation", "4 1 7 8 9 anion", "5 12 13 22 23 24 rings", "5 3 17 18 19 20 rings", "6 14 15 22 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }