PC-Compounds ::= { { id { id cid 14536600 }, 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, 60, 61, 62 }, element { s, o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 12, 24, 6, 8, 9, 7, 14, 17, 23, 24, 55, 7, 10, 30, 31, 32, 11, 13, 12, 16, 33, 34, 35, 18, 22, 15, 36, 25, 37, 38, 21, 24, 26, 39, 40, 41, 42, 21, 43, 20, 28, 29, 44, 23, 45, 46, 47, 27, 48, 49, 50, 51, 52, 53, 27, 54, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -36318, 10, -4 }, { 29179, 10, -4 }, { -18205, 10, -4 }, { 5985, 10, -4 }, { 30805, 10, -4 }, { -10204, 10, -4 }, { 702, 10, -4 }, { -1148, 10, -3 }, { -31904, 10, -4 }, { -4635, 10, -4 }, { -1862, 10, -3 }, { -41068, 10, -4 }, { 2534, 10, -4 }, { 19451, 10, -4 }, { 9152, 10, -4 }, { -36931, 10, -4 }, { -2888, 10, -4 }, { -11906, 10, -4 }, { 45034, 10, -4 }, { 50254, 10, -4 }, { 1928, 10, -4 }, { -54631, 10, -4 }, { 4522, 10, -3 }, { 23624, 10, -4 }, { 25342, 10, -4 }, { -5041, 10, -3 }, { -59276, 10, -4 }, { 49967, 10, -4 }, { 49299, 10, -4 }, { -16569, 10, -4 }, { -2467, 10, -4 }, { 972, 10, -3 }, { -12248, 10, -4 }, { -78, 10, -4 }, { 3106, 10, -4 }, { 8313, 10, -4 }, { 26063, 10, -4 }, { 19577, 10, -4 }, { -30689, 10, -4 }, { -242, 10, -4 }, { -2748, 10, -4 }, { -13282, 10, -4 }, { -17404, 10, -4 }, { 3407, 10, -3 }, { 47355, 10, -4 }, { 61226, 10, -4 }, { 6836, 10, -4 }, { -61738, 10, -4 }, { 49407, 10, -4 }, { 48479, 10, -4 }, { 36018, 10, -4 }, { 24437, 10, -4 }, { 20721, 10, -4 }, { -53935, 10, -4 }, { 25978, 10, -4 }, { -69762, 10, -4 }, { 45935, 10, -4 }, { 46766, 10, -4 }, { 60899, 10, -4 }, { 60209, 10, -4 }, { 45223, 10, -4 }, { 45748, 10, -4 } }, y { { 20115, 10, -4 }, { 34, 10, -1 }, { -2919, 10, -4 }, { -27901, 10, -4 }, { 11024, 10, -4 }, { -15204, 10, -4 }, { -1468, 10, -3 }, { 9005, 10, -4 }, { -3789, 10, -4 }, { -16443, 10, -4 }, { 20233, 10, -4 }, { 617, 10, -3 }, { 10338, 10, -4 }, { -26846, 10, -4 }, { 22133, 10, -4 }, { -14383, 10, -4 }, { -34891, 10, -4 }, { 32059, 10, -4 }, { -4408, 10, -4 }, { 8275, 10, -4 }, { 32993, 10, -4 }, { 5296, 10, -4 }, { 10269, 10, -4 }, { 22994, 10, -4 }, { -40577, 10, -4 }, { -15176, 10, -4 }, { -5344, 10, -4 }, { -5524, 10, -4 }, { -1682, 10, -3 }, { -23876, 10, -4 }, { -9749, 10, -4 }, { -10154, 10, -4 }, { -15412, 10, -4 }, { -26332, 10, -4 }, { -9182, 10, -4 }, { 3945, 10, -4 }, { -21935, 10, -4 }, { -20838, 10, -4 }, { -22527, 10, -4 }, { -4548, 10, -3 }, { -30418, 10, -4 }, { -3488, 10, -3 }, { 40688, 10, -4 }, { -4107, 10, -4 }, { 16996, 10, -4 }, { 8128, 10, -4 }, { 42248, 10, -4 }, { 12922, 10, -4 }, { 19576, 10, -4 }, { 2218, 10, -4 }, { -39598, 10, -4 }, { -47177, 10, -4 }, { -4545, 10, -3 }, { -23517, 10, -4 }, { 2346, 10, -4 }, { -5929, 10, -4 }, { -14487, 10, -4 }, { 3165, 10, -4 }, { -6047, 10, -4 }, { -17474, 10, -4 }, { -16907, 10, -4 }, { -2592, 10, -3 } }, z { { 9172, 10, -4 }, { 2063, 10, -4 }, { -1214, 10, -4 }, { 1187, 10, -3 }, { 4744, 10, -4 }, { -2079, 10, -4 }, { 8694, 10, -4 }, { 2475, 10, -4 }, { -4767, 10, -4 }, { -16242, 10, -4 }, { 711, 10, -3 }, { -849, 10, -4 }, { 1359, 10, -4 }, { 17508, 10, -4 }, { 4883, 10, -4 }, { -12636, 10, -4 }, { 2118, 10, -3 }, { 10687, 10, -4 }, { -17301, 10, -4 }, { -10257, 10, -4 }, { 9583, 10, -4 }, { -4462, 10, -4 }, { 4019, 10, -4 }, { 3707, 10, -4 }, { 20261, 10, -4 }, { -16241, 10, -4 }, { -12121, 10, -4 }, { -31733, 10, -4 }, { -9414, 10, -4 }, { -41, 10, -4 }, { 17983, 10, -4 }, { 4944, 10, -4 }, { -24018, 10, -4 }, { -17517, 10, -4 }, { -18763, 10, -4 }, { -5169, 10, -4 }, { 10309, 10, -4 }, { 26691, 10, -4 }, { -1616, 10, -3 }, { 22034, 10, -4 }, { 31191, 10, -4 }, { 17744, 10, -4 }, { 14394, 10, -4 }, { -17572, 10, -4 }, { -16263, 10, -4 }, { -10109, 10, -4 }, { 12466, 10, -4 }, { -1337, 10, -4 }, { 8013, 10, -4 }, { 10664, 10, -4 }, { 22524, 10, -4 }, { 11566, 10, -4 }, { 28901, 10, -4 }, { -22241, 10, -4 }, { 6711, 10, -4 }, { -14869, 10, -4 }, { -36561, 10, -4 }, { -37578, 10, -4 }, { -32159, 10, -4 }, { -8665, 10, -4 }, { 704, 10, -4 }, { -14378, 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 "00DDCF9800000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1111767, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40625, 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 18189919641953129843", "10675989 125 18337105765336145292", "10693767 8 17988064708366450103", "10816530 90 18125722280148261277", "10906281 52 18124596637876438712", "11135609 187 18260541255824004680", "11578080 2 17606104097120320621", "12107698 1 18273215271049844238", "12788726 201 18197497325087619035", "1361 2 17988644142267073342", "14040221 126 17912066554644275495", "14114211 68 17895492353046840070", "14790565 3 17050510855525848769", "14931854 50 18336837407595109166", "15420108 30 17482572792834469633", "17909252 39 17704080590191337612", "19319366 153 18187075131393271523", "19930381 70 18059020484205155734", "21279426 13 18343862217307770749", "21421861 104 18340207367811034097", "21857420 4 15330612289688117014", "22393880 68 18341039770990872597", "23559900 14 17847056688579399933", "3004659 81 18339639053164398084", "3886686 26 12097164925907806836", "404807 14 16410734811771942798", "437795 51 18187937192096859411", "437795 70 18058468555195467772", "474144 1 18044940065464720834", "563151 248 17486525666148210945", "59755656 215 18272371949657470493", "6138700 20 18342455950066369396", "9709674 26 18199755902407332252", "9981440 41 16402786880481093313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 57984, 10, -2 }, { 1134, 10, -2 }, { 454, 10, -2 }, { 209, 10, -2 }, { 85, 10, -2 }, { 55, 10, -2 }, { -68, 10, -2 }, { 12, 10, -1 }, { -802, 10, -2 }, { -229, 10, -2 }, { 348, 10, -2 }, { -201, 10, -2 }, { 191, 10, -2 }, { -185, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1199092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 334, 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 { 16, 80, 25, 108, 27, 34, 72, 84, 87, 5, 23, 90, 36, 76, 47, 78, 43, 9, 68, 64, 45, 4, 86, 26, 38, 71, 37, 46, 100, 82, 54, 50, 7, 39, 55, 106, 77, 98, 24, 44, 93, 83, 59, 104, 53, 62, 49, 58, 13, 61, 107, 102, 15, 91, 8, 92, 35, 17, 28, 103, 79, 30, 33, 74, 11, 56, 65, 99, 89, 85, 81, 52, 57, 67, 6, 66, 40, 22, 105, 32, 48, 51, 41, 42, 19, 95, 69, 14, 1, 96, 31, 12, 29, 75, 94, 10, 88, 97, 21, 18, 101, 73, 20, 3, 2, 63, 60, 70 } } } } }, 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 -0.2", "11 0.1", "12 0.1", "13 -0.15", "14 0.27", "15 0.09", "16 -0.15", "17 0.27", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.3", "24 0.54", "26 -0.15", "27 -0.15", "3 -0.57", "36 0.15", "39 0.15", "4 -0.81", "43 0.15", "47 0.15", "48 0.15", "5 -0.73", "54 0.15", "55 0.37", "56 0.15", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 94, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 19 28 29 hydrophobe", "6 1 3 8 9 11 12 rings", "6 8 11 13 15 18 21 rings", "6 9 12 16 22 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }