PC-Compounds ::= { { id { id cid 66761441 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 17, 9, 13, 6, 9, 10, 13, 14, 35, 7, 11, 8, 12, 9, 25, 26, 13, 27, 28, 16, 29, 17, 30, 15, 31, 32, 18, 33, 34, 17, 36, 19, 20, 22, 37, 23, 38, 22, 23, 24, 39, 40, 41, 42, 43 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 501, 10, -2 }, { 30478, 10, -4 }, { 6141, 10, -4 }, { 2118, 10, -3 }, { -13298, 10, -4 }, { 2629, 10, -3 }, { 40138, 10, -4 }, { 44581, 10, -4 }, { 3142, 10, -3 }, { 7193, 10, -4 }, { 19548, 10, -4 }, { 47709, 10, -4 }, { 24, 10, -3 }, { -22263, 10, -4 }, { -2863, 10, -3 }, { 27112, 10, -4 }, { 41075, 10, -4 }, { -36987, 10, -4 }, { -31148, 10, -4 }, { -50556, 10, -4 }, { -52447, 10, -4 }, { -38878, 10, -4 }, { -58286, 10, -4 }, { -6071, 10, -3 }, { 5117, 10, -3 }, { 49184, 10, -4 }, { 2552, 10, -4 }, { 6237, 10, -4 }, { 8785, 10, -4 }, { 58483, 10, -4 }, { -167, 10, -2 }, { -29936, 10, -4 }, { -34871, 10, -4 }, { -20851, 10, -4 }, { -17207, 10, -4 }, { 22017, 10, -4 }, { -20593, 10, -4 }, { -55213, 10, -4 }, { -34211, 10, -4 }, { -68843, 10, -4 }, { -56977, 10, -4 }, { -71111, 10, -4 }, { -6052, 10, -3 } }, y { { 37433, 10, -4 }, { -31717, 10, -4 }, { -16323, 10, -4 }, { -10591, 10, -4 }, { -18394, 10, -4 }, { 1773, 10, -4 }, { 787, 10, -4 }, { -13054, 10, -4 }, { -2004, 10, -3 }, { -13253, 10, -4 }, { 13566, 10, -4 }, { 11643, 10, -4 }, { -15952, 10, -4 }, { -21741, 10, -4 }, { -9408, 10, -4 }, { 2459, 10, -3 }, { 23639, 10, -4 }, { -1432, 10, -4 }, { 882, 10, -3 }, { -4289, 10, -4 }, { 13356, 10, -4 }, { 16213, 10, -4 }, { 3104, 10, -4 }, { 21268, 10, -4 }, { -13058, 10, -4 }, { -18051, 10, -4 }, { -478, 10, -3 }, { -22159, 10, -4 }, { 14408, 10, -4 }, { 10782, 10, -4 }, { -27333, 10, -4 }, { -2838, 10, -3 }, { -12503, 10, -4 }, { -292, 10, -3 }, { -17866, 10, -4 }, { 33962, 10, -4 }, { 11169, 10, -4 }, { -12264, 10, -4 }, { 24167, 10, -4 }, { 769, 10, -4 }, { 31526, 10, -4 }, { 21932, 10, -4 }, { 16585, 10, -4 } }, z { { 9653, 10, -4 }, { -12563, 10, -4 }, { 14039, 10, -4 }, { -7526, 10, -4 }, { 1469, 10, -4 }, { -3367, 10, -4 }, { -2062, 10, -4 }, { -5552, 10, -4 }, { -9081, 10, -4 }, { -9902, 10, -4 }, { -738, 10, -4 }, { 1939, 10, -4 }, { 3271, 10, -4 }, { 12301, 10, -4 }, { 18662, 10, -4 }, { 3316, 10, -4 }, { 4643, 10, -4 }, { 8955, 10, -4 }, { 1512, 10, -4 }, { 7444, 10, -4 }, { -895, 10, -3 }, { -7438, 10, -4 }, { -1507, 10, -4 }, { -18518, 10, -4 }, { -14272, 10, -4 }, { 301, 10, -3 }, { -15048, 10, -4 }, { -16211, 10, -4 }, { -1708, 10, -4 }, { 2925, 10, -4 }, { 19903, 10, -4 }, { 8169, 10, -4 }, { 2714, 10, -3 }, { 22897, 10, -4 }, { -7894, 10, -4 }, { 5442, 10, -4 }, { 2605, 10, -4 }, { 13174, 10, -4 }, { -13189, 10, -4 }, { -2611, 10, -4 }, { -19418, 10, -4 }, { -15149, 10, -4 }, { -28409, 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 "03FAB2E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 558713, 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 { 30535, 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 { "1100329 8 16820799721812647314", "11089746 13 18261387819457978523", "12403259 415 18261119552053686089", "12422481 6 18043239335952191412", "12596602 18 13190926185569819421", "12769317 202 18273214231298473976", "13402501 40 18335136497002953965", "13583140 156 18338251413217914867", "14223995 32 17751908143277557741", "14251757 17 18409174276784651641", "14251764 38 18341336604222033593", "14347329 18 17241627034356334751", "14739800 52 17968082102243412193", "15003188 100 18408318878898874141", "15238133 3 16443069369869457677", "16989378 47 16270547156882623886", "20157964 124 18343867723054527327", "21033648 144 18341619251951168903", "21033648 29 18040156210615319253", "212916 134 17095244718071606779", "21315764 268 18334011705038846373", "21388113 180 18337389443235277552", "21475661 188 18260828223921085380", "21859007 373 17895744093800936764", "21968339 14 18202271498990797864", "22289505 5 18410299069159760878", "22393880 68 18187645752779982911", "23227448 37 18338799026306663727", "23559900 14 18341056211513927258", "2838139 119 18409158901265916309", "328310 1195 18412544280150573109", "3388396 114 17846784030722902968", "341906 21 17530688714497724387", "3459 39 16878214282612529605", "351380 180 18409171000125517947", "4371632 12 16412365692395185673", "437795 96 18122333838177183577", "495365 180 18131067164947143458", "508706 21 17822010913405190077" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47408, 10, -2 }, { 1444, 10, -2 }, { 355, 10, -2 }, { 138, 10, -2 }, { 1106, 10, -2 }, { 97, 10, -2 }, { -7, 10, -2 }, { 981, 10, -2 }, { 204, 10, -2 }, { -421, 10, -2 }, { 5, 10, -2 }, { 12, 10, -1 }, { -19, 10, -2 }, { 409, 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 { 1008561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2668, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 149, 148, 115, 93, 42, 152, 116, 68, 45, 39, 92, 34, 58, 43, 130, 88, 99, 80, 133, 51, 94, 119, 60, 47, 48, 117, 137, 53, 86, 24, 28, 96, 150, 98, 33, 21, 118, 23, 91, 106, 32, 22, 37, 95, 142, 125, 71, 55, 66, 136, 112, 19, 108, 128, 10, 27, 147, 82, 140, 63, 4, 49, 57, 151, 59, 100, 62, 12, 102, 103, 2, 54, 104, 107, 9, 52, 122, 18, 105, 141, 113, 111, 41, 131, 29, 50, 78, 143, 73, 101, 13, 6, 76, 7, 77, 132, 139, 110, 97, 3, 17, 124, 120, 8, 81, 127, 126, 5, 74, 70, 85, 145, 144, 16, 65, 83, 61, 135, 121, 134, 11, 114, 89, 31, 75, 146, 56, 64, 79, 46, 123, 109, 36, 90, 20, 15, 72, 67, 138, 26, 30, 44, 84, 87, 40, 35, 25, 129, 14, 69, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.36", "11 -0.15", "12 -0.15", "13 0.57", "14 0.3", "15 0.14", "16 -0.15", "17 0.18", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "29 0.15", "3 -0.57", "30 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "5 -0.73", "6 0.12", "7 -0.14", "8 0.2", "9 0.57" } }, { 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 { 64, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 6 7 8 9 rings", "6 18 19 20 21 22 23 rings", "6 6 7 11 12 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }