PC-Compounds ::= { { id { id cid 70274322 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 20, 27, 10, 13, 16, 23, 56, 23, 9, 40, 41, 16, 17, 46, 9, 11, 12, 28, 10, 29, 30, 31, 15, 32, 33, 34, 35, 36, 14, 16, 37, 18, 38, 39, 42, 43, 44, 19, 23, 45, 21, 22, 20, 47, 48, 49, 50, 24, 51, 25, 52, 26, 53, 26, 54, 55, 57, 58, 59 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 11, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 16, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 7, top 19, bottom 23, below 45, parity clockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 50595, 10, -4 }, { -12507, 10, -4 }, { 9211, 10, -4 }, { 21774, 10, -4 }, { 4223, 10, -3 }, { -25809, 10, -4 }, { 13999, 10, -4 }, { -5071, 10, -4 }, { -11172, 10, -4 }, { -6784, 10, -4 }, { 10367, 10, -4 }, { -9327, 10, -4 }, { -7952, 10, -4 }, { -1779, 10, -3 }, { 15876, 10, -4 }, { 5878, 10, -4 }, { 27642, 10, -4 }, { -30063, 10, -4 }, { 375, 10, -2 }, { 38814, 10, -4 }, { -30237, 10, -4 }, { -41228, 10, -4 }, { 3147, 10, -3 }, { -41576, 10, -4 }, { -52567, 10, -4 }, { -52741, 10, -4 }, { 39469, 10, -4 }, { -8947, 10, -4 }, { -8088, 10, -4 }, { -9941, 10, -4 }, { 4133, 10, -4 }, { 1487, 10, -3 }, { 1371, 10, -3 }, { -5148, 10, -4 }, { -5801, 10, -4 }, { -20217, 10, -4 }, { -7333, 10, -4 }, { -12971, 10, -4 }, { -20871, 10, -4 }, { -28942, 10, -4 }, { -2941, 10, -3 }, { 1122, 10, -3 }, { 14256, 10, -4 }, { 26672, 10, -4 }, { 28176, 10, -4 }, { 10313, 10, -4 }, { 34341, 10, -4 }, { 4736, 10, -3 }, { 29161, 10, -4 }, { 42723, 10, -4 }, { -21589, 10, -4 }, { -41213, 10, -4 }, { -4171, 10, -3 }, { -61258, 10, -4 }, { -61569, 10, -4 }, { 2454, 10, -3 }, { 44784, 10, -4 }, { 30754, 10, -4 }, { 36224, 10, -4 } }, y { { -5616, 10, -4 }, { -7918, 10, -4 }, { 2199, 10, -4 }, { 38809, 10, -4 }, { 37523, 10, -4 }, { -32434, 10, -4 }, { 14945, 10, -4 }, { -43603, 10, -4 }, { -32008, 10, -4 }, { -18044, 10, -4 }, { -44369, 10, -4 }, { -43137, 10, -4 }, { 5007, 10, -4 }, { 1549, 10, -3 }, { -46132, 10, -4 }, { 7122, 10, -4 }, { 18291, 10, -4 }, { 16663, 10, -4 }, { 7666, 10, -4 }, { 728, 10, -3 }, { 25698, 10, -4 }, { 8709, 10, -4 }, { 32292, 10, -4 }, { 2678, 10, -3 }, { 979, 10, -3 }, { 18826, 10, -4 }, { -19826, 10, -4 }, { -53022, 10, -4 }, { -33198, 10, -4 }, { -16333, 10, -4 }, { -1731, 10, -3 }, { -35503, 10, -4 }, { -52932, 10, -4 }, { -34435, 10, -4 }, { -52075, 10, -4 }, { -42854, 10, -4 }, { 5722, 10, -4 }, { 25337, 10, -4 }, { 13027, 10, -4 }, { -4132, 10, -3 }, { -25148, 10, -4 }, { -54673, 10, -4 }, { -37193, 10, -4 }, { -47909, 10, -4 }, { 18531, 10, -4 }, { 18497, 10, -4 }, { -2124, 10, -4 }, { 9744, 10, -4 }, { 5594, 10, -4 }, { 1681, 10, -3 }, { 3193, 10, -3 }, { 1621, 10, -4 }, { 3381, 10, -3 }, { 3592, 10, -4 }, { 19665, 10, -4 }, { 47869, 10, -4 }, { -28749, 10, -4 }, { -18351, 10, -4 }, { -21538, 10, -4 } }, z { { -18138, 10, -4 }, { 9566, 10, -4 }, { 22599, 10, -4 }, { -4261, 10, -4 }, { 5288, 10, -4 }, { 6187, 10, -4 }, { 3775, 10, -4 }, { -2365, 10, -4 }, { 6053, 10, -4 }, { 1387, 10, -4 }, { -1694, 10, -4 }, { -17121, 10, -4 }, { 5811, 10, -4 }, { 11107, 10, -4 }, { 12384, 10, -4 }, { 11844, 10, -4 }, { 7163, 10, -4 }, { 2389, 10, -4 }, { 211, 10, -3 }, { -13133, 10, -4 }, { -8236, 10, -4 }, { 4963, 10, -4 }, { 2599, 10, -4 }, { -16287, 10, -4 }, { -3087, 10, -4 }, { -13713, 10, -4 }, { -1719, 10, -3 }, { 1777, 10, -4 }, { 16507, 10, -4 }, { -8974, 10, -4 }, { 1806, 10, -4 }, { -6282, 10, -4 }, { -7693, 10, -4 }, { -2228, 10, -3 }, { -22388, 10, -4 }, { -18163, 10, -4 }, { -5134, 10, -4 }, { 11709, 10, -4 }, { 21356, 10, -4 }, { 10068, 10, -4 }, { 12338, 10, -4 }, { 17397, 10, -4 }, { 18476, 10, -4 }, { 1198, 10, -3 }, { 18125, 10, -4 }, { -5, 10, -1 }, { 5919, 10, -4 }, { 6481, 10, -4 }, { -18009, 10, -4 }, { -16835, 10, -4 }, { -10355, 10, -4 }, { 13201, 10, -4 }, { -24565, 10, -4 }, { -1087, 10, -4 }, { -19983, 10, -4 }, { -6806, 10, -4 }, { -2061, 10, -3 }, { -23622, 10, -4 }, { -6901, 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 "04304D1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481998, 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 { 60962, 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 { "11488393 25 18191592939219915067", "12788726 201 17833528469004117411", "14251757 5 17688295103630982255", "15775530 1 17409626080589429009", "20775438 99 17697849790904456861", "21285901 2 17911247431043813887", "21344244 181 18202284727822509119", "21344244 246 18196646307235390775", "21857420 4 16604035415381179460", "23227448 37 18190455163544655077", "23559900 14 18272376403755152224", "26353 1 17256807222754787703", "3298306 158 18336830779717083999", "340366 18 18335146418561952764", "3729539 64 18122074108634930758", "4280585 95 17256228360095832355", "6669772 16 18342449340238229868" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52606, 10, -2 }, { 987, 10, -2 }, { 708, 10, -2 }, { 168, 10, -2 }, { 563, 10, -2 }, { 689, 10, -2 }, { -32, 10, -2 }, { -774, 10, -2 }, { -569, 10, -2 }, { -516, 10, -2 }, { 11, 10, -2 }, { -56, 10, -2 }, { 23, 10, -2 }, { 133, 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 { 1029403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 32, 18, 54, 6, 139, 86, 16, 68, 74, 150, 62, 85, 89, 143, 56, 101, 159, 142, 119, 113, 13, 31, 67, 40, 161, 19, 127, 58, 93, 46, 36, 29, 133, 28, 144, 83, 102, 137, 157, 23, 75, 107, 106, 55, 126, 100, 72, 64, 52, 57, 63, 129, 123, 45, 51, 33, 147, 53, 121, 20, 98, 146, 69, 37, 17, 47, 145, 128, 117, 154, 95, 136, 70, 38, 166, 10, 109, 108, 153, 50, 131, 149, 90, 15, 94, 81, 60, 66, 105, 49, 3, 35, 43, 34, 118, 76, 103, 111, 122, 39, 21, 65, 91, 25, 48, 84, 59, 140, 44, 132, 124, 138, 87, 130, 9, 112, 134, 14, 152, 96, 12, 148, 151, 26, 141, 165, 71, 116, 11, 82, 114, 158, 7, 125, 42, 97, 155, 80, 30, 61, 77, 163, 156, 120, 27, 115, 135, 88, 99, 4, 110, 104, 164, 24, 78, 162, 22, 5, 92, 41, 79, 2, 160, 8 } } } } }, 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 -0.46", "10 0.28", "13 0.34", "14 0.14", "16 0.57", "17 0.36", "18 -0.14", "2 -0.56", "20 0.23", "21 -0.15", "22 -0.15", "23 0.66", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.23", "3 -0.57", "4 -0.65", "40 0.36", "41 0.36", "46 0.37", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.5", "6 -0.99", "7 -0.73", "9 0.27" } }, { 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 { 14, 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 { "12", "1 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 4 5 23 anion", "6 18 21 22 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }