PC-Compounds ::= { { id { id cid 70556121 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 6, 34, 18, 19, 10, 18, 7, 10, 25, 8, 9, 12, 26, 13, 27, 14, 28, 29, 16, 30, 16, 31, 15, 32, 17, 18, 33, 35, 36, 37, 20, 21, 22, 38, 23, 39, 24, 40, 24, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 10, bottom 7, below 25, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 11, lbottom 32, right 15, rtop 17, rbottom 18, parity any, type planar } }, 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 }, conformers { { x { { -20359, 10, -4 }, { -55075, 10, -4 }, { 37354, 10, -4 }, { -35425, 10, -4 }, { 23593, 10, -4 }, { -42589, 10, -4 }, { -44672, 10, -4 }, { -54641, 10, -4 }, { -36633, 10, -4 }, { -32661, 10, -4 }, { -10146, 10, -4 }, { -56569, 10, -4 }, { -3856, 10, -3 }, { 2497, 10, -4 }, { 14196, 10, -4 }, { -48529, 10, -4 }, { 17102, 10, -4 }, { 2523, 10, -3 }, { 48344, 10, -4 }, { 54423, 10, -4 }, { 53236, 10, -4 }, { 65394, 10, -4 }, { 64206, 10, -4 }, { 70285, 10, -4 }, { -39121, 10, -4 }, { -60955, 10, -4 }, { -28835, 10, -4 }, { -9118, 10, -4 }, { -13003, 10, -4 }, { -64308, 10, -4 }, { -32299, 10, -4 }, { 1688, 10, -4 }, { -50026, 10, -4 }, { -5381, 10, -3 }, { 22723, 10, -4 }, { 23059, 10, -4 }, { 8088, 10, -4 }, { 5066, 10, -3 }, { 48545, 10, -4 }, { 70128, 10, -4 }, { 68015, 10, -4 }, { 78827, 10, -4 } }, y { { 10797, 10, -4 }, { 16116, 10, -4 }, { 10046, 10, -4 }, { 26538, 10, -4 }, { -8432, 10, -4 }, { 9359, 10, -4 }, { -4929, 10, -4 }, { -7997, 10, -4 }, { -15067, 10, -4 }, { 16772, 10, -4 }, { 16647, 10, -4 }, { -21203, 10, -4 }, { -28275, 10, -4 }, { 8888, 10, -4 }, { 13542, 10, -4 }, { -31343, 10, -4 }, { 27732, 10, -4 }, { 3515, 10, -4 }, { 1457, 10, -4 }, { -914, 10, -4 }, { -4747, 10, -4 }, { -9489, 10, -4 }, { -13321, 10, -4 }, { -15692, 10, -4 }, { 9736, 10, -4 }, { -283, 10, -4 }, { -12809, 10, -4 }, { 27225, 10, -4 }, { 15925, 10, -4 }, { -23591, 10, -4 }, { -36169, 10, -4 }, { -1625, 10, -4 }, { -41625, 10, -4 }, { 24869, 10, -4 }, { 32784, 10, -4 }, { 2802, 10, -3 }, { 33557, 10, -4 }, { 3894, 10, -4 }, { -2935, 10, -4 }, { -11335, 10, -4 }, { -1815, 10, -3 }, { -22368, 10, -4 } }, z { { -359, 10, -4 }, { -796, 10, -3 }, { 1457, 10, -4 }, { 7204, 10, -4 }, { -2259, 10, -4 }, { -8385, 10, -4 }, { -4001, 10, -4 }, { 526, 10, -3 }, { -921, 10, -3 }, { 354, 10, -4 }, { 7637, 10, -4 }, { 9313, 10, -4 }, { -5158, 10, -4 }, { 5621, 10, -4 }, { 865, 10, -4 }, { 4104, 10, -4 }, { -3016, 10, -4 }, { -198, 10, -4 }, { 621, 10, -4 }, { -11707, 10, -4 }, { 12116, 10, -4 }, { -1254, 10, -3 }, { 11284, 10, -4 }, { -1045, 10, -4 }, { -18777, 10, -4 }, { 9582, 10, -4 }, { -16435, 10, -4 }, { 5093, 10, -4 }, { 18199, 10, -4 }, { 16549, 10, -4 }, { -9212, 10, -4 }, { 8363, 10, -4 }, { 7266, 10, -4 }, { -12008, 10, -4 }, { 4904, 10, -4 }, { -12208, 10, -4 }, { -5047, 10, -4 }, { -20695, 10, -4 }, { 21748, 10, -4 }, { -22139, 10, -4 }, { 20235, 10, -4 }, { -1692, 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 "043499D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586739, 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 { 35528, 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 { "10391435 84 18340193155453015056", "11524674 6 17632573847331918015", "11545043 162 18131626777278634800", "117089 54 17754468072973122739", "11809386 21 18334292059161026899", "11963148 33 18335978671829652410", "12166972 35 17967537908396432484", "12422481 6 17275109452755779438", "12643181 29 18410005507923331549", "12760667 363 18271523191516630615", "1361 4 18191872446716949426", "13690498 29 18040150726005490101", "14211702 104 18410855507805332096", "14251740 79 18334860536959008467", "14251751 18 18341050804101953121", "14420673 8 18410861001564856395", "14461889 52 18341040935338031752", "14931854 50 17895743102344590251", "15183329 4 16008745810383910002", "15348495 7 17346589811858167394", "17492 89 18264768951368773541", "17686467 74 18343295965146978128", "17780758 139 17846786217472042641", "18222031 100 18409731730135157456", "18927931 339 18343582949848732927", "21150785 3 17822299011347954836", "21403212 168 18201733838912572291", "21424621 283 9943514212230142412", "220451 1 18041562442721151904", "2303208 19 17632863006031169564", "23081809 10 17530967952118441560", "23198884 109 16588025718990541611", "23428019 142 17822010942816600643", "23522609 53 18048070520523633989", "23559900 14 18341883143364178561", "249057 3 18335699413082083173", "25122255 55 18272658939224456750", "397830 11 17988065795119614048", "4073 2 18272370845692502536", "439807 62 18260269685400425507", "44062 13 18408600375139508853", "445580 160 18343306954818178006", "465052 167 18343585132093000396", "484985 159 18413111676265603539", "5104073 3 18131069355127718640", "531348 171 17750507382532460717", "5372103 7 12174523287779978491", "54583773 228 18336836398889834572", "559249 180 18409163286543608905", "59755656 520 16732989695957979761", "60111433 81 14821267458596040833", "8863177 126 18342174530955817178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46456, 10, -2 }, { 1996, 10, -2 }, { 31, 10, -1 }, { 108, 10, -2 }, { 1637, 10, -2 }, { 32, 10, -2 }, { 2, 10, -2 }, { 1259, 10, -2 }, { 49, 10, -2 }, { -446, 10, -2 }, { -2, 10, -1 }, { 64, 10, -2 }, { 21, 10, -2 }, { 26, 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 { 979177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 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, 41, 34, 28, 4, 45, 6, 10, 15, 46, 26, 2, 39, 38, 17, 18, 13, 47, 29, 24, 52, 21, 55, 70, 8, 14, 5, 12, 19, 35, 30, 33, 20, 56, 65, 32, 69, 43, 59, 53, 49, 9, 71, 51, 36, 68, 37, 63, 50, 22, 66, 42, 11, 60, 25, 3, 58, 27, 62, 48, 57, 40, 61, 7, 23, 16, 44, 64, 67, 54, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.43", "10 0.66", "11 0.42", "12 -0.15", "13 -0.15", "14 -0.29", "15 -0.12", "16 -0.15", "17 0.14", "18 0.71", "19 0.08", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.15", "27 0.15", "3 -0.23", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.48", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 8, 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "6 19 20 21 22 23 24 rings", "6 7 8 9 12 13 16 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }