PC-Compounds ::= { { id { id cid 46563303 }, 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 }, element { br, s, s, o, o, o, n, n, n, 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, 2, 2, 2, 2, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 4, 5, 8, 17, 17, 21, 16, 10, 11, 14, 12, 13, 16, 19, 40, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 16, 36, 37, 38, 39, 18, 20, 41, 22, 42, 43, 21, 44, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, double, double, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 16, below 36, 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 }, conformers { { x { { -67165, 10, -4 }, { -29511, 10, -4 }, { -43406, 10, -4 }, { -31647, 10, -4 }, { -26641, 10, -4 }, { 31848, 10, -4 }, { 3784, 10, -4 }, { -17518, 10, -4 }, { 34326, 10, -4 }, { 6103, 10, -4 }, { -10081, 10, -4 }, { -344, 10, -3 }, { -19943, 10, -4 }, { 13172, 10, -4 }, { 11029, 10, -4 }, { 27334, 10, -4 }, { -43595, 10, -4 }, { -54938, 10, -4 }, { 47926, 10, -4 }, { -63591, 10, -4 }, { -58528, 10, -4 }, { 48524, 10, -4 }, { 489, 10, -2 }, { 48704, 10, -4 }, { 49459, 10, -4 }, { 49261, 10, -4 }, { 49639, 10, -4 }, { 4839, 10, -4 }, { 16211, 10, -4 }, { -122, 10, -2 }, { -12089, 10, -4 }, { -1562, 10, -4 }, { -1772, 10, -4 }, { -30041, 10, -4 }, { -18787, 10, -4 }, { 1162, 10, -3 }, { 19604, 10, -4 }, { 2203, 10, -4 }, { 10128, 10, -4 }, { 29781, 10, -4 }, { -56959, 10, -4 }, { 52797, 10, -4 }, { 53325, 10, -4 }, { -73034, 10, -4 }, { 48794, 10, -4 }, { 48394, 10, -4 }, { 49756, 10, -4 }, { 49395, 10, -4 }, { 50072, 10, -4 } }, y { { -828, 10, -4 }, { -13457, 10, -4 }, { -1036, 10, -3 }, { -10994, 10, -4 }, { -26772, 10, -4 }, { 21268, 10, -4 }, { 16511, 10, -4 }, { -2696, 10, -4 }, { 15862, 10, -4 }, { 2301, 10, -4 }, { 2023, 10, -3 }, { -6544, 10, -4 }, { 11737, 10, -4 }, { 24904, 10, -4 }, { 39579, 10, -4 }, { 20624, 10, -4 }, { -7382, 10, -4 }, { -625, 10, -4 }, { 11065, 10, -4 }, { 2142, 10, -4 }, { -2603, 10, -4 }, { -3653, 10, -4 }, { -8149, 10, -4 }, { -12829, 10, -4 }, { -21825, 10, -4 }, { -26504, 10, -4 }, { -31001, 10, -4 }, { 306, 10, -4 }, { -857, 10, -4 }, { 30617, 10, -4 }, { 19096, 10, -4 }, { -5545, 10, -4 }, { -16986, 10, -4 }, { 14711, 10, -4 }, { 13641, 10, -4 }, { 23753, 10, -4 }, { 45557, 10, -4 }, { 43797, 10, -4 }, { 41136, 10, -4 }, { 15435, 10, -4 }, { 2216, 10, -4 }, { 13297, 10, -4 }, { 16696, 10, -4 }, { 7365, 10, -4 }, { -1119, 10, -4 }, { -9452, 10, -4 }, { -25326, 10, -4 }, { -33651, 10, -4 }, { -41649, 10, -4 } }, z { { -31932, 10, -4 }, { 12579, 10, -4 }, { -13021, 10, -4 }, { 26679, 10, -4 }, { 7688, 10, -4 }, { 12364, 10, -4 }, { 4746, 10, -4 }, { 6778, 10, -4 }, { -10061, 10, -4 }, { 1797, 10, -4 }, { 1598, 10, -4 }, { 9808, 10, -4 }, { 9603, 10, -4 }, { -269, 10, -3 }, { 802, 10, -4 }, { 948, 10, -4 }, { 3839, 10, -4 }, { 7768, 10, -4 }, { -9225, 10, -4 }, { -3208, 10, -4 }, { -15109, 10, -4 }, { -6321, 10, -4 }, { 6878, 10, -4 }, { -16823, 10, -4 }, { 9574, 10, -4 }, { -14128, 10, -4 }, { -928, 10, -4 }, { -8931, 10, -4 }, { 4575, 10, -4 }, { 4315, 10, -4 }, { -914, 10, -3 }, { 20566, 10, -4 }, { 6959, 10, -4 }, { 6685, 10, -4 }, { 20343, 10, -4 }, { -135, 10, -2 }, { -2519, 10, -4 }, { -4111, 10, -4 }, { 11618, 10, -4 }, { -19132, 10, -4 }, { 18015, 10, -4 }, { -18786, 10, -4 }, { -1521, 10, -4 }, { -2312, 10, -4 }, { 1516, 10, -3 }, { -27148, 10, -4 }, { 1985, 10, -3 }, { -22305, 10, -4 }, { 117, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C67FE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 470575, 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 { 45688, 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 { "10429389 16 18041835099982298533", "10693767 8 18342163475895133471", "11135609 201 10737582660365514846", "11475781 23 17458614623184821708", "11796584 16 17676770967456446784", "12422481 6 17274826800657414221", "12596602 18 15339119035201243894", "12838862 33 18337944693430318196", "12925494 130 9582703934735947187", "13533116 47 18202563990595585064", "1361 2 18343866602311279966", "1361 87 18043838457904025570", "13631057 29 18267881497694846788", "13782708 43 17968666046451235059", "14251764 75 9366471826739777630", "14347332 77 18272087163145124353", "14840074 17 18060706065220988095", "14866123 147 18051424963027409368", "14931854 50 17969238771866227230", "15052358 14 18040988532427838197", "15183329 4 18334858311991673895", "15420108 30 17479471040578414921", "15664445 248 17168716365910177396", "15721738 15 17823130129900744138", "16067689 391 18123174720148556751", "17349148 13 17774733033922564969", "17857418 61 18202567276013217224", "18222031 100 18201726128602256430", "18470217 77 14189303621379455451", "190975 80 11599714121899215013", "19304144 158 16953957637143258252", "19958102 18 18186514385121297013", "20567600 234 10879985874308171853", "20621476 91 13398621793141965093", "21279426 13 18186238424808487763", "21315764 119 16443345334683228562", "21458453 9 10375572850867132725", "21521239 73 18270387387246548063", "21987483 16 11527653173350249061", "22061861 79 18261112980321414647", "2215653 11 18408605867985753931", "23536364 44 18190168010800235413", "23559900 14 18337392750391387088", "23569914 152 17761747608725780319", "25269216 80 15575580091891520467", "3004659 81 18040721355576467282", "3459 83 18342457032798976459", "3729539 64 18041555837256902331", "3882209 13 17321240343605470690", "4015057 19 18411981403622981209", "437795 139 16700874159732859439", "5085150 59 16128651956187737295", "5207 123 18410857650735835428", "5283384 97 18271806804691080118", "5326457 24 17845363517760555519", "57816373 69 17060064675463024270", "59682541 52 18339630209815562983", "613672 6 18410862057778521706", "8988823 20 17632571678341635232", "9980921 52 17416669255460585551" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53674, 10, -2 }, { 1706, 10, -2 }, { 346, 10, -2 }, { 203, 10, -2 }, { 911, 10, -2 }, { 158, 10, -2 }, { 8, 10, -1 }, { -952, 10, -2 }, { 893, 10, -2 }, { -54, 10, -1 }, { -15, 10, -2 }, { 319, 10, -2 }, { -82, 10, -2 }, { 62, 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 { 1083616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 125, 117, 45, 109, 132, 77, 19, 80, 123, 70, 49, 76, 12, 152, 148, 136, 128, 27, 105, 134, 16, 23, 133, 47, 36, 131, 53, 51, 10, 46, 139, 103, 37, 102, 92, 140, 142, 114, 26, 72, 28, 115, 2, 65, 96, 74, 127, 147, 144, 22, 64, 32, 87, 20, 5, 29, 94, 30, 121, 91, 15, 35, 111, 99, 106, 118, 13, 145, 63, 98, 59, 129, 38, 93, 54, 9, 79, 137, 119, 69, 149, 66, 71, 146, 52, 40, 108, 57, 107, 33, 41, 101, 75, 81, 90, 150, 130, 34, 50, 95, 100, 135, 85, 73, 154, 8, 44, 89, 104, 60, 62, 55, 153, 21, 82, 39, 4, 122, 31, 88, 112, 58, 68, 126, 97, 138, 116, 143, 42, 56, 86, 78, 124, 14, 3, 120, 83, 84, 25, 24, 43, 113, 17, 141, 61, 6, 110, 7, 18, 11, 48, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.06", "10 0.27", "11 0.27", "12 0.36", "13 0.36", "14 0.33", "16 0.57", "17 -0.02", "18 -0.15", "19 0.44", "2 1.5", "20 -0.15", "21 0.1", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.08", "4 -0.65", "40 0.37", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.57", "7 -0.81", "8 -0.85", "9 -0.73" } }, { 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 { 82, 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 { "9", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 3 17 18 20 21 rings", "6 22 23 24 25 26 27 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }