PC-Compounds ::= { { id { id cid 68944665 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 5, 22, 11, 14, 12, 32, 13, 33, 15, 19, 39, 11, 16, 18, 17, 18, 16, 21, 35, 20, 21, 12, 25, 13, 26, 14, 27, 15, 28, 29, 30, 17, 19, 31, 20, 34, 36, 37, 38, 23, 40, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 7, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 17, bottom 20, below 34, 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 }, conformers { { x { { 54472, 10, -4 }, { 12123, 10, -4 }, { -7871, 10, -4 }, { 18893, 10, -4 }, { 38533, 10, -4 }, { -45232, 10, -4 }, { -12088, 10, -4 }, { -24041, 10, -4 }, { -27119, 10, -4 }, { -50886, 10, -4 }, { -342, 10, -4 }, { -411, 10, -4 }, { 14376, 10, -4 }, { 20111, 10, -4 }, { 34744, 10, -4 }, { -24115, 10, -4 }, { -31349, 10, -4 }, { -1253, 10, -3 }, { -45116, 10, -4 }, { -5405, 10, -3 }, { -39178, 10, -4 }, { 52893, 10, -4 }, { 647, 10, -2 }, { 63483, 10, -4 }, { -55, 10, -3 }, { -4597, 10, -4 }, { 16704, 10, -4 }, { 18416, 10, -4 }, { 4088, 10, -3 }, { 3619, 10, -3 }, { -4268, 10, -4 }, { -6567, 10, -4 }, { 28148, 10, -4 }, { -49597, 10, -4 }, { -19963, 10, -4 }, { -64347, 10, -4 }, { -54125, 10, -4 }, { -37967, 10, -4 }, { -40069, 10, -4 }, { 52399, 10, -4 }, { 4354, 10, -3 }, { 7412, 10, -3 }, { 65236, 10, -4 }, { 72023, 10, -4 }, { 63261, 10, -4 }, { 5435, 10, -3 } }, y { { 4449, 10, -4 }, { -3186, 10, -4 }, { -30194, 10, -4 }, { -27019, 10, -4 }, { -4, 10, -3 }, { 27038, 10, -4 }, { -983, 10, -4 }, { 9653, 10, -4 }, { -1255, 10, -4 }, { 4715, 10, -4 }, { -8142, 10, -4 }, { -23184, 10, -4 }, { -26524, 10, -4 }, { -14437, 10, -4 }, { -11431, 10, -4 }, { 1903, 10, -4 }, { 8494, 10, -4 }, { 3855, 10, -4 }, { 13845, 10, -4 }, { 4837, 10, -4 }, { 1524, 10, -4 }, { 13241, 10, -4 }, { 22665, 10, -4 }, { 30176, 10, -4 }, { -5639, 10, -4 }, { -25391, 10, -4 }, { -36082, 10, -4 }, { -1538, 10, -3 }, { -20063, 10, -4 }, { -9309, 10, -4 }, { 2862, 10, -4 }, { -39693, 10, -4 }, { -29995, 10, -4 }, { 14439, 10, -4 }, { -5339, 10, -4 }, { 8532, 10, -4 }, { -5453, 10, -4 }, { 823, 10, -4 }, { 32707, 10, -4 }, { 5957, 10, -4 }, { 18944, 10, -4 }, { 17046, 10, -4 }, { 29967, 10, -4 }, { 3689, 10, -3 }, { 23237, 10, -4 }, { 36206, 10, -4 } }, z { { -11144, 10, -4 }, { -3934, 10, -4 }, { 8542, 10, -4 }, { 12602, 10, -4 }, { -1309, 10, -3 }, { -1959, 10, -4 }, { -4806, 10, -4 }, { -20289, 10, -4 }, { 13664, 10, -4 }, { 15577, 10, -4 }, { 1422, 10, -4 }, { -1205, 10, -4 }, { -892, 10, -4 }, { -8184, 10, -4 }, { -5531, 10, -4 }, { 94, 10, -3 }, { -8708, 10, -4 }, { -17608, 10, -4 }, { -7365, 10, -4 }, { 1227, 10, -4 }, { 19788, 10, -4 }, { 4554, 10, -4 }, { 661, 10, -3 }, { 19789, 10, -4 }, { 12079, 10, -4 }, { -11103, 10, -4 }, { -5675, 10, -4 }, { -18988, 10, -4 }, { -8381, 10, -4 }, { 5124, 10, -4 }, { -24514, 10, -4 }, { 6928, 10, -4 }, { 12478, 10, -4 }, { -17361, 10, -4 }, { 19621, 10, -4 }, { 426, 10, -4 }, { -2586, 10, -4 }, { 30731, 10, -4 }, { -7944, 10, -4 }, { 1271, 10, -3 }, { 4539, 10, -4 }, { 6624, 10, -4 }, { -1557, 10, -4 }, { 21125, 10, -4 }, { 28253, 10, -4 }, { 20041, 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 "041C031900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427323, 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 { 71099, 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 17749393715235926188", "10074138 170 17751360801240539146", "10319926 262 16878218659147260960", "10692045 39 18262785286875133050", "11112241 14 18272368702256122696", "12403259 118 17386008385834770740", "12403259 415 18334303041708978854", "12596602 18 17917436410629844017", "12633257 1 16081095887272952060", "12925494 130 17899973837882784005", "13631057 29 18129654348519998215", "13911852 28 11747202564309748152", "13955234 65 18267306435259339642", "17349148 13 12540993866726411069", "17870717 6 12031792465439892013", "17913733 40 18335706013971589210", "19784866 34 18341608218354271838", "21033648 29 18260266335104401804", "21307412 95 9943530729799474672", "21401589 2 18340202007512260034", "22079108 93 18412552019486611022", "22122407 14 18056771931402830265", "22224240 67 18335145306281155747", "23559900 14 16952545580439370351", "2838139 119 18273490170410648876", "2916195 48 18413387648634983204", "3014063 24 12396297092966282600", "4371632 12 15336567236886405362", "474 4 18131627902749749216", "5104073 3 17605565344833199041", "543368 44 17561080332328125705", "6913067 236 17385723591059460183", "9709674 26 17317333805009600363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44849, 10, -2 }, { 1459, 10, -2 }, { 305, 10, -2 }, { 172, 10, -2 }, { 1401, 10, -2 }, { 66, 10, -2 }, { -18, 10, -2 }, { -1532, 10, -2 }, { -351, 10, -2 }, { 326, 10, -2 }, { -122, 10, -2 }, { -45, 10, -2 }, { -48, 10, -2 }, { 229, 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 { 921254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 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, 25, 95, 51, 44, 23, 45, 63, 87, 22, 10, 40, 79, 4, 57, 62, 93, 80, 89, 85, 26, 37, 96, 13, 55, 18, 92, 84, 82, 54, 94, 39, 49, 81, 36, 11, 5, 24, 90, 7, 12, 59, 33, 19, 34, 46, 68, 47, 66, 69, 50, 3, 75, 60, 103, 77, 74, 83, 72, 105, 14, 97, 70, 65, 67, 88, 56, 53, 21, 52, 91, 6, 35, 41, 100, 15, 86, 42, 76, 61, 16, 64, 102, 78, 104, 71, 27, 31, 73, 30, 48, 38, 17, 2, 58, 98, 28, 8, 20, 32, 99, 101, 43, 9, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.22", "10 -0.7", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 -0.07", "17 0.05", "18 0.04", "19 0.46", "2 -0.56", "20 0.25", "21 0.44", "22 0.23", "3 -0.68", "31 0.15", "32 0.4", "33 0.4", "35 0.4", "38 0.06", "39 0.4", "4 -0.68", "5 -0.29", "6 -0.68", "7 0.05", "8 -0.57", "9 -0.53" } }, { 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 { 76, 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 { "14", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 9 donor", "3 7 8 18 cation", "3 9 10 21 cation", "5 2 11 12 13 14 rings", "5 7 8 16 17 18 rings", "7 9 10 16 17 19 20 21 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }