PC-Compounds ::= { { id { id cid 46882971 }, 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 }, element { cl, o, o, n, n, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 21, 22, 13, 16, 21, 21, 26, 49, 22, 27, 51, 9, 27, 54, 10, 27, 10, 57, 58, 12, 13, 14, 17, 15, 33, 34, 35, 36, 18, 37, 38, 16, 39, 40, 41, 42, 19, 20, 22, 43, 44, 23, 45, 24, 46, 25, 47, 25, 48, 50, 28, 29, 30, 52, 31, 53, 32, 55, 32, 56 }, order { single, double, double, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 17, 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 }, conformers { { x { { 62881, 10, -4 }, { 2012, 10, -4 }, { 2604, 10, -4 }, { -16131, 10, -4 }, { 4764, 10, -4 }, { 1387, 10, -3 }, { 35936, 10, -4 }, { 27528, 10, -4 }, { 46234, 10, -4 }, { 40153, 10, -4 }, { -28682, 10, -4 }, { -37513, 10, -4 }, { -22858, 10, -4 }, { -16884, 10, -4 }, { -30628, 10, -4 }, { -24863, 10, -4 }, { -37236, 10, -4 }, { -8531, 10, -4 }, { -43155, 10, -4 }, { -39038, 10, -4 }, { -2662, 10, -4 }, { 3011, 10, -4 }, { -50878, 10, -4 }, { -4676, 10, -3 }, { -52681, 10, -4 }, { 18656, 10, -4 }, { 2551, 10, -3 }, { 24556, 10, -4 }, { 26434, 10, -4 }, { 38232, 10, -4 }, { 4011, 10, -3 }, { 46009, 10, -4 }, { -46699, 10, -4 }, { -40739, 10, -4 }, { -31065, 10, -4 }, { -16625, 10, -4 }, { -10377, 10, -4 }, { -20514, 10, -4 }, { -37815, 10, -4 }, { -22626, 10, -4 }, { -19484, 10, -4 }, { -32865, 10, -4 }, { -14353, 10, -4 }, { -4393, 10, -4 }, { -41941, 10, -4 }, { -34672, 10, -4 }, { -55492, 10, -4 }, { -48162, 10, -4 }, { -17, 10, -4 }, { -58693, 10, -4 }, { 13171, 10, -4 }, { 18606, 10, -4 }, { 22427, 10, -4 }, { 36824, 10, -4 }, { 42693, 10, -4 }, { 46044, 10, -4 }, { 53226, 10, -4 }, { 39442, 10, -4 } }, y { { 10721, 10, -4 }, { 3959, 10, -3 }, { -22078, 10, -4 }, { 2609, 10, -3 }, { 22126, 10, -4 }, { -19156, 10, -4 }, { -26138, 10, -4 }, { -30573, 10, -4 }, { -32003, 10, -4 }, { -35928, 10, -4 }, { 4449, 10, -4 }, { 11858, 10, -4 }, { 15147, 10, -4 }, { -2782, 10, -4 }, { 23886, 10, -4 }, { 33405, 10, -4 }, { -6234, 10, -4 }, { -10561, 10, -4 }, { -16512, 10, -4 }, { -5599, 10, -4 }, { 30051, 10, -4 }, { -17888, 10, -4 }, { -26155, 10, -4 }, { -15241, 10, -4 }, { -25519, 10, -4 }, { 19405, 10, -4 }, { -25284, 10, -4 }, { 112, 10, -2 }, { 24925, 10, -4 }, { 8517, 10, -4 }, { 22242, 10, -4 }, { 14038, 10, -4 }, { 15406, 10, -4 }, { 5012, 10, -4 }, { 20085, 10, -4 }, { 10787, 10, -4 }, { 4336, 10, -4 }, { -957, 10, -3 }, { 29237, 10, -4 }, { 20371, 10, -4 }, { 41511, 10, -4 }, { 37974, 10, -4 }, { -18326, 10, -4 }, { -4033, 10, -4 }, { -17238, 10, -4 }, { 2115, 10, -4 }, { -34157, 10, -4 }, { -14759, 10, -4 }, { 17603, 10, -4 }, { -33027, 10, -4 }, { -15377, 10, -4 }, { 6819, 10, -4 }, { 31126, 10, -4 }, { -22106, 10, -4 }, { 2102, 10, -4 }, { 26555, 10, -4 }, { -24843, 10, -4 }, { -46087, 10, -4 } }, z { { 6136, 10, -4 }, { -649, 10, -3 }, { -19194, 10, -4 }, { -1667, 10, -4 }, { 8531, 10, -4 }, { 991, 10, -4 }, { 6283, 10, -4 }, { -14122, 10, -4 }, { -705, 10, -4 }, { -13379, 10, -4 }, { -416, 10, -3 }, { -14678, 10, -4 }, { 5537, 10, -4 }, { -11105, 10, -4 }, { -21214, 10, -4 }, { -10816, 10, -4 }, { 3012, 10, -4 }, { -104, 10, -3 }, { -4329, 10, -4 }, { 16828, 10, -4 }, { -214, 10, -4 }, { -7657, 10, -4 }, { 2147, 10, -4 }, { 23304, 10, -4 }, { 15964, 10, -4 }, { 7962, 10, -4 }, { -236, 10, -3 }, { 17579, 10, -4 }, { -2216, 10, -4 }, { 17015, 10, -4 }, { -278, 10, -3 }, { 6836, 10, -4 }, { -9797, 10, -4 }, { -22618, 10, -4 }, { 10935, 10, -4 }, { 13299, 10, -4 }, { -16329, 10, -4 }, { -18927, 10, -4 }, { -27523, 10, -4 }, { -27834, 10, -4 }, { -15824, 10, -4 }, { -4876, 10, -4 }, { 4033, 10, -4 }, { 6654, 10, -4 }, { -15095, 10, -4 }, { 23062, 10, -4 }, { -3567, 10, -4 }, { 34064, 10, -4 }, { 1623, 10, -3 }, { 21008, 10, -4 }, { 10397, 10, -4 }, { 25551, 10, -4 }, { -10133, 10, -4 }, { 15511, 10, -4 }, { 24571, 10, -4 }, { -10802, 10, -4 }, { -2667, 10, -4 }, { -13823, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB609B00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102432, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45709, 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 { "10675989 125 16176504539499026805", "11135609 12 18334582295618190720", "11513181 2 17987784212652527390", "11578080 2 17024561453248972367", "12422481 6 18201164260605872609", "12633046 712 17825939334785969406", "13140716 1 18269841904355348649", "13583140 156 18265328400586862279", "14020679 6 17763192341166970801", "14028597 1 17346331422578723130", "14114211 80 17838356407629374900", "14363568 33 18342740758296573448", "15064986 96 17631752482102231655", "19319366 153 17244977487285001456", "20028762 73 17696474361919137735", "20101258 96 18267597805587115967", "20721686 56 18340195298636466230", "22182313 1 18412257316000053253", "23559900 14 18265042553100432685", "2818148 4 18196118588729535977", "3380486 145 18410576228121353373", "3459 110 18341620287154455643", "3737641 26 18342468040330606000", "42626532 9 17977677411344614426", "4280585 95 17832975058753094818", "465052 167 17899702542336169353", "469060 322 18052517053389112191", "508706 21 18120081789280963124", "5309563 4 18190455159433758577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61381, 10, -2 }, { 1187, 10, -2 }, { 512, 10, -2 }, { 178, 10, -2 }, { 287, 10, -2 }, { 59, 10, -2 }, { -2, 10, -1 }, { 554, 10, -2 }, { -403, 10, -2 }, { 234, 10, -2 }, { 195, 10, -2 }, { -12, 10, -1 }, { 31, 10, -2 }, { 351, 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 { 1303129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 341, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 138, 74, 95, 110, 141, 47, 72, 127, 73, 91, 121, 20, 93, 35, 27, 48, 101, 29, 70, 26, 66, 67, 51, 117, 132, 16, 88, 113, 102, 143, 122, 21, 32, 30, 120, 108, 99, 96, 41, 44, 85, 71, 130, 31, 144, 116, 79, 129, 12, 123, 60, 136, 75, 133, 52, 104, 89, 22, 115, 126, 135, 100, 25, 82, 69, 65, 87, 24, 106, 39, 43, 33, 111, 50, 59, 86, 124, 17, 92, 98, 68, 36, 90, 109, 80, 142, 139, 58, 54, 94, 114, 40, 97, 63, 62, 134, 56, 107, 45, 42, 119, 105, 77, 14, 6, 131, 28, 145, 55, 15, 38, 128, 34, 78, 125, 53, 76, 18, 103, 5, 49, 84, 19, 140, 64, 11, 46, 1, 61, 137, 23, 83, 10, 4, 112, 37, 13, 8, 81, 57, 3, 118, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.31", "11 0.14", "13 0.3", "16 0.3", "17 -0.14", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.69", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.12", "27 0.56", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.55", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.36", "58 0.36", "6 -0.49", "7 -0.46", "8 -0.5", "9 -0.35" } }, { 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 { 108, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "5 7 8 9 10 27 rings", "6 17 19 20 23 24 25 rings", "6 26 28 29 30 31 32 rings", "6 4 11 12 13 15 16 rings" } } }, count { heavy-atom 32, 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 6 } } }