PC-Compounds ::= { { id { id cid 2865685 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 25, 3, 4, 8, 6, 5, 7, 26, 6, 27, 28, 9, 10, 11, 12, 13, 14, 15, 16, 29, 17, 30, 18, 20, 31, 22, 32, 23, 33, 19, 34, 19, 35, 21, 36, 37, 21, 38, 39, 24, 40, 24, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 26, 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 }, conformers { { x { { 7711, 10, -4 }, { 521, 10, -3 }, { -6697, 10, -4 }, { 4229, 10, -4 }, { -10897, 10, -4 }, { -15829, 10, -4 }, { 103, 10, -2 }, { 16869, 10, -4 }, { -29939, 10, -4 }, { 2344, 10, -3 }, { 2811, 10, -4 }, { 18252, 10, -4 }, { 28134, 10, -4 }, { -39068, 10, -4 }, { -34347, 10, -4 }, { 2911, 10, -3 }, { 8483, 10, -4 }, { 30188, 10, -4 }, { 21633, 10, -4 }, { 40067, 10, -4 }, { 41094, 10, -4 }, { -52603, 10, -4 }, { -47883, 10, -4 }, { -5701, 10, -3 }, { 6741, 10, -4 }, { 8652, 10, -4 }, { -14753, 10, -4 }, { -13989, 10, -4 }, { 29367, 10, -4 }, { -7303, 10, -4 }, { 27654, 10, -4 }, { -36115, 10, -4 }, { -27444, 10, -4 }, { 39332, 10, -4 }, { 2697, 10, -4 }, { 31058, 10, -4 }, { 26052, 10, -4 }, { 48537, 10, -4 }, { 50379, 10, -4 }, { -59718, 10, -4 }, { -51318, 10, -4 }, { -67548, 10, -4 }, { 7286, 10, -4 }, { -29, 10, -2 }, { 14717, 10, -4 } }, y { { -2348, 10, -3 }, { -4763, 10, -4 }, { -9444, 10, -4 }, { 8697, 10, -4 }, { 10741, 10, -4 }, { -926, 10, -4 }, { 18746, 10, -4 }, { -11645, 10, -4 }, { -229, 10, -3 }, { 22952, 10, -4 }, { 23886, 10, -4 }, { -21089, 10, -4 }, { -9557, 10, -4 }, { 7286, 10, -4 }, { -13168, 10, -4 }, { 32333, 10, -4 }, { 33267, 10, -4 }, { -28023, 10, -4 }, { 37489, 10, -4 }, { -16492, 10, -4 }, { -25725, 10, -4 }, { 5982, 10, -4 }, { -14472, 10, -4 }, { -4896, 10, -4 }, { -1541, 10, -3 }, { 9383, 10, -4 }, { 20498, 10, -4 }, { 8961, 10, -4 }, { 19257, 10, -4 }, { 20656, 10, -4 }, { -2723, 10, -4 }, { 15858, 10, -4 }, { -20761, 10, -4 }, { 35658, 10, -4 }, { 37217, 10, -4 }, { -35239, 10, -4 }, { 44784, 10, -4 }, { -14764, 10, -4 }, { -31138, 10, -4 }, { 13423, 10, -4 }, { -2294, 10, -3 }, { -5914, 10, -4 }, { -4754, 10, -4 }, { -17417, 10, -4 }, { -18023, 10, -4 } }, z { { -13246, 10, -4 }, { 7622, 10, -4 }, { 2925, 10, -4 }, { 13288, 10, -4 }, { 14488, 10, -4 }, { 6379, 10, -4 }, { 4049, 10, -4 }, { 5528, 10, -4 }, { 3138, 10, -4 }, { 6023, 10, -4 }, { -652, 10, -3 }, { -4941, 10, -4 }, { 13849, 10, -4 }, { 7561, 10, -4 }, { -4398, 10, -4 }, { -2603, 10, -4 }, { -15147, 10, -4 }, { -6961, 10, -4 }, { -13187, 10, -4 }, { 11829, 10, -4 }, { 1425, 10, -4 }, { 4452, 10, -4 }, { -7509, 10, -4 }, { -3083, 10, -4 }, { -24961, 10, -4 }, { 23301, 10, -4 }, { 11499, 10, -4 }, { 24872, 10, -4 }, { 14329, 10, -4 }, { -8747, 10, -4 }, { 22285, 10, -4 }, { 13525, 10, -4 }, { -7979, 10, -4 }, { -1051, 10, -4 }, { -23447, 10, -4 }, { -15039, 10, -4 }, { -19911, 10, -4 }, { 18405, 10, -4 }, { -134, 10, -4 }, { 7913, 10, -4 }, { -13378, 10, -4 }, { -5502, 10, -4 }, { -22524, 10, -4 }, { -29714, 10, -4 }, { -31985, 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 "002BBA1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1013334, 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 { 30461, 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 { "11045515 52 18190745219717440076", "11477941 20 17616293237263304070", "11578080 2 16806143494065894404", "11582403 64 15478984795603716856", "11963148 33 17834949055730182695", "12173636 292 17109317646336452492", "12403259 226 17838895941632718770", "12422481 6 18049686794627248536", "12788726 201 17681276555717336066", "13009979 54 18272942583265212537", "13149001 5 17822874046569630003", "133893 2 18191615066401177104", "13681431 1 18336842921731781952", "13899415 180 18188759561841989607", "14181834 199 18411991268566975265", "14556957 393 17681022629077632950", "14840074 17 18118660327701407464", "14863182 85 17346884446282694983", "15163728 17 17462588404262911637", "15439362 3 18334579095888822677", "15463212 79 17546442744433734925", "167882 2 18263087763587831700", "17357779 13 18124295134775642988", "17492 54 18191894347429951268", "17818456 19 17987244326726836953", "1813 80 18337393721069780987", "21033648 144 17245816423109805301", "21304303 282 16528590256520408484", "21421861 104 18128279851251990297", "21860390 5 18187362181147134132", "23366157 5 18260831539588235331", "23419403 2 17984393301322861784", "23559900 14 18342728620808665859", "25147074 1 18130238111910718545", "3380486 145 17905623102861020800", "4017518 198 18054237789915198796", "4280585 95 18336259029607762538", "4409770 3 17326046257073268940", "46194498 28 18261382369813789261", "474 4 17970060252658797937", "5081480 168 18260827068933651253", "57527293 21 18123186802044709866", "6443956 14 18271805683514516881", "7495541 125 17967544475607364251", "81228 2 17835262050747906530", "9841814 1 18040705953048330072", "9981440 41 17832141997689431961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 89, 10, -1 }, { 424, 10, -2 }, { 157, 10, -2 }, { 1342, 10, -2 }, { 304, 10, -2 }, { 55, 10, -2 }, { -401, 10, -2 }, { -61, 10, -2 }, { -605, 10, -2 }, { 198, 10, -2 }, { -65, 10, -2 }, { -5, 10, -2 }, { -112, 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 { 1100054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 9, 10, 5, 7, 8, 2, 4, 12, 14, 13, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "29 0.15", "3 -0.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.51", "40 0.15", "41 0.15", "42 0.15", "5 0.06", "6 0.3", "7 -0.14", "8 0.1", "9 0.09" } }, { 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 { 46, 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 { "6", "1 1 acceptor", "1 3 acceptor", "5 2 3 4 5 6 rings", "6 7 10 11 16 17 19 rings", "6 8 12 13 18 20 21 rings", "6 9 14 15 22 23 24 rings" } } }, count { heavy-atom 25, 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 1 } } }