PC-Compounds ::= { { id { id cid 65799 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { s, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 4, 5, 8, 20, 19, 24, 25, 40, 13, 19, 54, 19, 55, 10, 26, 38, 28, 26, 39, 35, 40, 78, 14, 15, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 18, 50, 51, 52, 53, 29, 30, 22, 33, 34, 56, 25, 57, 58, 24, 26, 28, 27, 59, 60, 39, 40, 41, 36, 61, 37, 62, 32, 36, 37, 35, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 42, 75, 76, 77, 79, 80, 81, 82, 83, 84 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { -55184, 10, -4 }, { -34611, 10, -4 }, { 27683, 10, -4 }, { -58958, 10, -4 }, { -65311, 10, -4 }, { 6404, 10, -4 }, { -29005, 10, -4 }, { -45003, 10, -4 }, { 31687, 10, -4 }, { 40419, 10, -4 }, { 15452, 10, -4 }, { 3333, 10, -4 }, { -19233, 10, -4 }, { -5328, 10, -4 }, { -1901, 10, -3 }, { 873, 10, -4 }, { -12786, 10, -4 }, { 1085, 10, -4 }, { -35945, 10, -4 }, { -4403, 10, -3 }, { 52966, 10, -4 }, { 41476, 10, -4 }, { 29296, 10, -4 }, { 23751, 10, -4 }, { 38567, 10, -4 }, { 24761, 10, -4 }, { 14027, 10, -4 }, { 38922, 10, -4 }, { -4281, 10, -3 }, { -36455, 10, -4 }, { -2644, 10, -3 }, { -17026, 10, -4 }, { 49572, 10, -4 }, { 56021, 10, -4 }, { -2896, 10, -4 }, { -34014, 10, -4 }, { -2766, 10, -3 }, { 30478, 10, -4 }, { 10387, 10, -4 }, { 7532, 10, -4 }, { 47027, 10, -4 }, { 19991, 10, -4 }, { -22284, 10, -4 }, { -577, 10, -3 }, { 1285, 10, -4 }, { -13212, 10, -4 }, { -2917, 10, -3 }, { 11095, 10, -4 }, { -4763, 10, -4 }, { -19273, 10, -4 }, { -12075, 10, -4 }, { 7976, 10, -4 }, { 4953, 10, -4 }, { -30544, 10, -4 }, { -45788, 10, -4 }, { 62034, 10, -4 }, { 43828, 10, -4 }, { 32318, 10, -4 }, { 47427, 10, -4 }, { 35787, 10, -4 }, { -4855, 10, -3 }, { -37225, 10, -4 }, { -21009, 10, -4 }, { -16507, 10, -4 }, { 39849, 10, -4 }, { 49423, 10, -4 }, { 57118, 10, -4 }, { 64447, 10, -4 }, { 58651, 10, -4 }, { 47369, 10, -4 }, { -3149, 10, -4 }, { 3442, 10, -4 }, { -33121, 10, -4 }, { -21841, 10, -4 }, { 40296, 10, -4 }, { 27983, 10, -4 }, { 2653, 10, -4 }, { 5328, 10, -4 }, { 55236, 10, -4 }, { 51379, 10, -4 }, { 40948, 10, -4 }, { 10109, 10, -4 }, { 19357, 10, -4 }, { 22441, 10, -4 } }, y { { 1177, 10, -4 }, { -20764, 10, -4 }, { 5624, 10, -4 }, { -5863, 10, -4 }, { 7086, 10, -4 }, { 21834, 10, -4 }, { -25189, 10, -4 }, { -8813, 10, -4 }, { -22074, 10, -4 }, { -26824, 10, -4 }, { -4339, 10, -4 }, { 31638, 10, -4 }, { -355, 10, -2 }, { -29459, 10, -4 }, { -45952, 10, -4 }, { -24114, 10, -4 }, { -40578, 10, -4 }, { -34725, 10, -4 }, { -1862, 10, -3 }, { 14151, 10, -4 }, { 26756, 10, -4 }, { 16899, 10, -4 }, { -8526, 10, -4 }, { 237, 10, -3 }, { 1473, 10, -3 }, { -11136, 10, -4 }, { 9813, 10, -4 }, { -18548, 10, -4 }, { 25397, 10, -4 }, { 13147, 10, -4 }, { 34635, 10, -4 }, { 45578, 10, -4 }, { 40435, 10, -4 }, { 28238, 10, -4 }, { 43718, 10, -4 }, { 35638, 10, -4 }, { 23389, 10, -4 }, { -28622, 10, -4 }, { 6094, 10, -4 }, { 21539, 10, -4 }, { -20628, 10, -4 }, { -39611, 10, -4 }, { -40519, 10, -4 }, { -21389, 10, -4 }, { -37181, 10, -4 }, { -54647, 10, -4 }, { -49518, 10, -4 }, { -20695, 10, -4 }, { -15368, 10, -4 }, { -32919, 10, -4 }, { -4868, 10, -3 }, { -42768, 10, -4 }, { -30367, 10, -4 }, { -22271, 10, -4 }, { -7939, 10, -4 }, { 23008, 10, -4 }, { 7201, 10, -4 }, { 20311, 10, -4 }, { 1068, 10, -3 }, { 24125, 10, -4 }, { 26355, 10, -4 }, { 4467, 10, -4 }, { 55223, 10, -4 }, { 46334, 10, -4 }, { 44047, 10, -4 }, { 40172, 10, -4 }, { 47857, 10, -4 }, { 35043, 10, -4 }, { 1855, 10, -3 }, { 32173, 10, -4 }, { 43841, 10, -4 }, { 52039, 10, -4 }, { 4433, 10, -3 }, { 22482, 10, -4 }, { -32718, 10, -4 }, { -21026, 10, -4 }, { 1138, 10, -3 }, { 31093, 10, -4 }, { -13401, 10, -4 }, { -30676, 10, -4 }, { -19446, 10, -4 }, { -35612, 10, -4 }, { -44373, 10, -4 }, { -47318, 10, -4 } }, z { { 1468, 10, -4 }, { -6276, 10, -4 }, { 8746, 10, -4 }, { -10635, 10, -4 }, { 1, 10, 0 }, { 8027, 10, -4 }, { 1571, 10, -3 }, { 10891, 10, -4 }, { -27873, 10, -4 }, { -18807, 10, -4 }, { -30516, 10, -4 }, { -1277, 10, -3 }, { 1301, 10, -3 }, { 10772, 10, -4 }, { 24215, 10, -4 }, { 23681, 10, -4 }, { 37103, 10, -4 }, { 34641, 10, -4 }, { 5735, 10, -4 }, { -2965, 10, -4 }, { 27447, 10, -4 }, { 24776, 10, -4 }, { -10757, 10, -4 }, { -3927, 10, -4 }, { 9975, 10, -4 }, { -23593, 10, -4 }, { -10607, 10, -4 }, { -8414, 10, -4 }, { 5197, 10, -4 }, { -14634, 10, -4 }, { -9981, 10, -4 }, { -13729, 10, -4 }, { 21481, 10, -4 }, { 42358, 10, -4 }, { -8063, 10, -4 }, { 1689, 10, -4 }, { -18142, 10, -4 }, { -40685, 10, -4 }, { -23505, 10, -4 }, { -4199, 10, -4 }, { 3714, 10, -4 }, { -40559, 10, -4 }, { 3742, 10, -4 }, { 3358, 10, -4 }, { 6634, 10, -4 }, { 20863, 10, -4 }, { 26299, 10, -4 }, { 21684, 10, -4 }, { 2715, 10, -3 }, { 4151, 10, -3 }, { 44451, 10, -4 }, { 31781, 10, -4 }, { 43922, 10, -4 }, { 25311, 10, -4 }, { 21102, 10, -4 }, { 22532, 10, -4 }, { 29353, 10, -4 }, { 29783, 10, -4 }, { 4953, 10, -4 }, { 51, 10, -2 }, { 14369, 10, -4 }, { -21119, 10, -4 }, { -10325, 10, -4 }, { -24674, 10, -4 }, { 25001, 10, -4 }, { 10545, 10, -4 }, { 2432, 10, -3 }, { 43973, 10, -4 }, { 46732, 10, -4 }, { 47801, 10, -4 }, { 2888, 10, -4 }, { -11315, 10, -4 }, { 8151, 10, -4 }, { -27276, 10, -4 }, { -43315, 10, -4 }, { -48171, 10, -4 }, { -29011, 10, -4 }, { -22703, 10, -4 }, { 4119, 10, -4 }, { 399, 10, -3 }, { 12742, 10, -4 }, { -38052, 10, -4 }, { -5039, 10, -3 }, { -33174, 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 "0001010700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 579985, 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 { 76304, 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 { "12202916 173 18122882469130567839", "15320294 125 16879045564489237435", "15328829 1 16443068314067170964", "17627616 140 17464826675573016631", "17809404 112 18056214676248878795", "19611394 137 18128248979601962198", "20764821 26 18114760269261698949", "22121540 332 18340488988980104428", "24941158 1 17703800180403452406", "3882209 13 17616793871108945699", "437795 70 18123498019459273471", "4394409 98 17533187917808374933", "46939830 39 14502098349440619921", "474144 1 16815750799331786407", "550186 7 18194671790863380104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80896, 10, -2 }, { 1185, 10, -2 }, { 737, 10, -2 }, { 458, 10, -2 }, { 406, 10, -2 }, { 29, 10, -2 }, { -28, 10, -2 }, { -586, 10, -2 }, { 52, 10, -1 }, { 13, 10, -2 }, { 272, 10, -2 }, { -687, 10, -2 }, { 442, 10, -2 }, { 907, 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 { 1683062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 48, 50, 29, 7, 1, 72, 33, 10, 11, 60, 27, 21, 73, 74, 57, 45, 20, 5, 59, 32, 13, 14, 52, 23, 43, 40, 56, 26, 8, 4, 55, 66, 28, 49, 71, 42, 63, 31, 15, 9, 70, 22, 69, 16, 68, 37, 38, 64, 25, 47, 51, 36, 44, 19, 62, 12, 34, 58, 35, 24, 54, 65, 41, 61, 30, 39, 6, 67, 18, 3, 46, 53 } } } } }, 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 1.45", "10 -0.71", "11 -0.57", "12 -0.73", "13 0.3", "19 0.87", "2 -0.57", "20 -0.01", "24 0.08", "25 0.28", "26 0.11", "27 0.09", "28 0.11", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.14", "32 0.14", "35 0.3", "36 -0.15", "37 -0.15", "38 0.26", "39 0.16", "4 -0.65", "40 0.54", "41 0.18", "5 -0.65", "54 0.37", "55 0.42", "6 -0.57", "61 0.15", "62 0.15", "7 -0.73", "73 0.15", "74 0.15", "77 0.15", "78 0.37", "8 -0.79", "9 0.31" } }, { 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 { 162, 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 { "15", "1 10 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 21 33 34 hydrophobe", "3 9 11 26 cation", "5 9 10 23 26 28 rings", "6 11 23 24 26 27 39 rings", "6 13 14 15 16 17 18 rings", "6 20 29 30 31 36 37 rings" } } }, count { heavy-atom 42, 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 6 } } }