PC-Compounds ::= { { id { id cid 70395799 }, 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, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 11, 13, 14, 11, 13, 18, 47, 7, 8, 26, 27, 11, 28, 29, 13, 30, 31, 10, 12, 15, 16, 20, 21, 17, 32, 33, 19, 34, 18, 35, 22, 36, 37, 19, 38, 23, 39, 24, 40, 41, 42, 43, 25, 44, 25, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 1896, 10, -3 }, { -38874, 10, -4 }, { 11313, 10, -4 }, { -35415, 10, -4 }, { 62036, 10, -4 }, { -10982, 10, -4 }, { 2004, 10, -4 }, { -19159, 10, -4 }, { 24135, 10, -4 }, { 27816, 10, -4 }, { 11138, 10, -4 }, { 10961, 10, -4 }, { -31937, 10, -4 }, { -51282, 10, -4 }, { 33194, 10, -4 }, { 40553, 10, -4 }, { -5769, 10, -3 }, { 49611, 10, -4 }, { 45932, 10, -4 }, { 2467, 10, -4 }, { 6773, 10, -4 }, { -71023, 10, -4 }, { -10216, 10, -4 }, { -5908, 10, -4 }, { -14404, 10, -4 }, { -16963, 10, -4 }, { -8667, 10, -4 }, { 7429, 10, -4 }, { -14, 10, -3 }, { -13416, 10, -4 }, { -21792, 10, -4 }, { -57884, 10, -4 }, { -49384, 10, -4 }, { 30568, 10, -4 }, { 43368, 10, -4 }, { -59069, 10, -4 }, { -5088, 10, -3 }, { 5295, 10, -3 }, { 5499, 10, -4 }, { 13257, 10, -4 }, { -69805, 10, -4 }, { -78101, 10, -4 }, { -75397, 10, -4 }, { -16849, 10, -4 }, { -9172, 10, -4 }, { -24291, 10, -4 }, { 62867, 10, -4 } }, y { { -13706, 10, -4 }, { -609, 10, -3 }, { -18029, 10, -4 }, { -10376, 10, -4 }, { -3777, 10, -4 }, { -23444, 10, -4 }, { -29851, 10, -4 }, { -1738, 10, -3 }, { 8931, 10, -4 }, { -4409, 10, -4 }, { -2008, 10, -3 }, { 13573, 10, -4 }, { -1101, 10, -3 }, { 322, 10, -4 }, { 18002, 10, -4 }, { -868, 10, -3 }, { 5191, 10, -4 }, { 39, 10, -3 }, { 13732, 10, -4 }, { 19158, 10, -4 }, { 12461, 10, -4 }, { 11996, 10, -4 }, { 23629, 10, -4 }, { 16932, 10, -4 }, { 22515, 10, -4 }, { -3102, 10, -3 }, { -15664, 10, -4 }, { -34368, 10, -4 }, { -38041, 10, -4 }, { -9594, 10, -4 }, { -25211, 10, -4 }, { -6848, 10, -4 }, { 8792, 10, -4 }, { 28464, 10, -4 }, { -19088, 10, -4 }, { -3268, 10, -4 }, { 12108, 10, -4 }, { 20845, 10, -4 }, { 20046, 10, -4 }, { 822, 10, -3 }, { 20708, 10, -4 }, { 512, 10, -3 }, { 15399, 10, -4 }, { 27939, 10, -4 }, { 16065, 10, -4 }, { 25968, 10, -4 }, { -13278, 10, -4 } }, z { { -7701, 10, -4 }, { 708, 10, -3 }, { 13969, 10, -4 }, { -15324, 10, -4 }, { 10722, 10, -4 }, { -10061, 10, -4 }, { -5181, 10, -4 }, { 1361, 10, -4 }, { -454, 10, -4 }, { -2203, 10, -4 }, { 1908, 10, -4 }, { -4308, 10, -4 }, { -3612, 10, -4 }, { 3953, 10, -4 }, { 5047, 10, -4 }, { 1549, 10, -4 }, { 16858, 10, -4 }, { 7049, 10, -4 }, { 8798, 10, -4 }, { 5244, 10, -4 }, { -17566, 10, -4 }, { 14327, 10, -4 }, { 1538, 10, -4 }, { -21273, 10, -4 }, { -11721, 10, -4 }, { -15271, 10, -4 }, { -17435, 10, -4 }, { -13569, 10, -4 }, { 1787, 10, -4 }, { 6477, 10, -4 }, { 8558, 10, -4 }, { -1067, 10, -4 }, { -2744, 10, -4 }, { 6441, 10, -4 }, { 155, 10, -4 }, { 237, 10, -2 }, { 21959, 10, -4 }, { 13066, 10, -4 }, { 15649, 10, -4 }, { -25197, 10, -4 }, { 7812, 10, -4 }, { 9588, 10, -4 }, { 23765, 10, -4 }, { 8979, 10, -4 }, { -31595, 10, -4 }, { -14601, 10, -4 }, { 8813, 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 "0432279700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562573, 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 { 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 { "10190108 129 17895481310865101738", "10382601 240 18334856108505107363", "104564 63 18335126571032300590", "10906281 52 18263930020118174162", "11578080 2 17200775968997027578", "11724838 91 18412832404697156699", "12422481 6 18334854961848683057", "12633257 1 18272649090621769400", "13075007 39 17751667509608367427", "13140716 1 18191585457144499482", "14178342 30 18191305983680889644", "14251764 30 15647059300269448137", "14765038 42 18342178915948998016", "14840074 17 18260833725679291493", "15238133 3 18113913670819918783", "15420108 30 18202557384878556823", "20775438 99 11172199901732224249", "21298829 104 18200881674098341121", "21421861 104 18188194443626923354", "22182313 1 18189609454086167879", "3472631 163 17346885550800972121", "350125 39 18337103575588236760", "392239 28 18271514351814825512", "4340502 62 18201441328967833801", "5104073 3 18192138507530561754", "513532 50 17703246030716929367", "7064713 232 18271805769561373579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1201, 10, -2 }, { 3, 10, 0 }, { 154, 10, -2 }, { 1085, 10, -2 }, { 83, 10, -2 }, { -39, 10, -2 }, { -242, 10, -2 }, { 828, 10, -2 }, { 17, 10, -2 }, { -6, 10, -1 }, { 1, 10, 0 }, { -47, 10, -2 }, { -59, 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 { 1015628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 18, 85, 98, 64, 110, 82, 67, 63, 120, 121, 96, 56, 111, 5, 125, 116, 2, 106, 17, 92, 131, 90, 86, 61, 107, 62, 101, 84, 127, 22, 70, 79, 93, 47, 76, 117, 39, 103, 38, 45, 52, 126, 6, 19, 115, 109, 73, 83, 74, 11, 59, 43, 50, 30, 21, 122, 95, 25, 100, 105, 12, 77, 123, 99, 80, 97, 112, 89, 104, 48, 108, 4, 26, 118, 66, 33, 55, 69, 3, 20, 102, 8, 28, 81, 124, 7, 114, 41, 72, 88, 13, 58, 51, 113, 60, 130, 16, 46, 23, 53, 129, 49, 71, 91, 128, 65, 54, 78, 14, 24, 44, 10, 42, 9, 27, 40, 68, 94, 15, 32, 31, 75, 87, 34, 57, 36, 29, 35, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.23", "10 0.08", "11 0.66", "13 0.66", "14 0.28", "15 -0.15", "16 -0.15", "18 0.08", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "5 -0.53", "7 0.06", "8 0.06" } }, { 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, 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 { "6", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 12 20 21 23 24 25 rings", "6 9 10 15 16 18 19 rings" } } }, count { heavy-atom 25, 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 } } }