PC-Compounds ::= { { id { id cid 448457 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 10, 15, 49, 25, 57, 25, 7, 8, 11, 26, 10, 12, 27, 9, 28, 10, 29, 30, 13, 31, 32, 14, 33, 17, 34, 15, 36, 16, 37, 18, 38, 39, 19, 40, 20, 41, 42, 21, 43, 44, 22, 45, 46, 23, 47, 48, 24, 50, 51, 25, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 10, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 14, below 37, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 33, right 14, rtop 36, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 34, right 17, rtop 19, rbottom 40, parity same, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -4349, 10, -3 }, { -37385, 10, -4 }, { 8253, 10, -4 }, { 29021, 10, -4 }, { 6892, 10, -4 }, { -22662, 10, -4 }, { -22324, 10, -4 }, { -37651, 10, -4 }, { -43777, 10, -4 }, { -34772, 10, -4 }, { -14828, 10, -4 }, { -1013, 10, -3 }, { -14854, 10, -4 }, { -2174, 10, -4 }, { 10121, 10, -4 }, { 22804, 10, -4 }, { -6434, 10, -4 }, { 28279, 10, -4 }, { 4763, 10, -4 }, { 40477, 10, -4 }, { 3663, 10, -4 }, { 46399, 10, -4 }, { 15169, 10, -4 }, { 58393, 10, -4 }, { 16247, 10, -4 }, { -18456, 10, -4 }, { -23998, 10, -4 }, { -39588, 10, -4 }, { -42898, 10, -4 }, { -54095, 10, -4 }, { -4491, 10, -4 }, { -187, 10, -2 }, { -7672, 10, -4 }, { -22702, 10, -4 }, { -52952, 10, -4 }, { -4623, 10, -4 }, { 11671, 10, -4 }, { 30574, 10, -4 }, { 20878, 10, -4 }, { -7701, 10, -4 }, { 30969, 10, -4 }, { 20442, 10, -4 }, { 5686, 10, -4 }, { 14137, 10, -4 }, { 37618, 10, -4 }, { 48197, 10, -4 }, { -5836, 10, -4 }, { 3306, 10, -4 }, { 478, 10, -4 }, { 38776, 10, -4 }, { 49462, 10, -4 }, { 13916, 10, -4 }, { 24585, 10, -4 }, { 66317, 10, -4 }, { 55567, 10, -4 }, { 6248, 10, -3 }, { 29722, 10, -4 } }, y { { -4022, 10, -4 }, { 24061, 10, -4 }, { 44925, 10, -4 }, { -15277, 10, -4 }, { -10917, 10, -4 }, { -411, 10, -3 }, { 11216, 10, -4 }, { -743, 10, -3 }, { 1459, 10, -4 }, { 13592, 10, -4 }, { -8956, 10, -4 }, { 16343, 10, -4 }, { -23762, 10, -4 }, { 25867, 10, -4 }, { 31023, 10, -4 }, { 2967, 10, -3 }, { -32908, 10, -4 }, { 15375, 10, -4 }, { -2959, 10, -3 }, { 13833, 10, -4 }, { -36625, 10, -4 }, { -266, 10, -4 }, { -33443, 10, -4 }, { -1281, 10, -4 }, { -18779, 10, -4 }, { -8785, 10, -4 }, { 16112, 10, -4 }, { -18036, 10, -4 }, { -3116, 10, -4 }, { 4336, 10, -4 }, { -5349, 10, -4 }, { -4104, 10, -4 }, { 12062, 10, -4 }, { -27343, 10, -4 }, { -6204, 10, -4 }, { 30266, 10, -4 }, { 26066, 10, -4 }, { 36301, 10, -4 }, { 3329, 10, -3 }, { -43328, 10, -4 }, { 12248, 10, -4 }, { 8515, 10, -4 }, { -1882, 10, -3 }, { -32693, 10, -4 }, { 16532, 10, -4 }, { 20981, 10, -4 }, { -33802, 10, -4 }, { -47484, 10, -4 }, { 45782, 10, -4 }, { -7501, 10, -4 }, { -2958, 10, -4 }, { -39055, 10, -4 }, { -3661, 10, -3 }, { 5631, 10, -4 }, { 1053, 10, -4 }, { -11432, 10, -4 }, { -5808, 10, -4 } }, z { { 17446, 10, -4 }, { -11286, 10, -4 }, { -8506, 10, -4 }, { -25057, 10, -4 }, { -22578, 10, -4 }, { 4463, 10, -4 }, { 29, 10, -2 }, { 4918, 10, -4 }, { -5873, 10, -4 }, { -5482, 10, -4 }, { 16606, 10, -4 }, { -3929, 10, -4 }, { 19221, 10, -4 }, { 1154, 10, -4 }, { -5785, 10, -4 }, { 2753, 10, -4 }, { 14172, 10, -4 }, { 3212, 10, -4 }, { 4743, 10, -4 }, { 12354, 10, -4 }, { -8855, 10, -4 }, { 12291, 10, -4 }, { -1845, 10, -3 }, { 21594, 10, -4 }, { -22027, 10, -4 }, { -4568, 10, -4 }, { 12578, 10, -4 }, { 3021, 10, -4 }, { -1577, 10, -3 }, { -3717, 10, -4 }, { 15957, 10, -4 }, { 25672, 10, -4 }, { -13619, 10, -4 }, { 25859, 10, -4 }, { 16953, 10, -4 }, { 10794, 10, -4 }, { -15441, 10, -4 }, { -1279, 10, -4 }, { 12939, 10, -4 }, { 16983, 10, -4 }, { -6953, 10, -4 }, { 665, 10, -3 }, { 3146, 10, -4 }, { 9537, 10, -4 }, { 22597, 10, -4 }, { 9241, 10, -4 }, { -13577, 10, -4 }, { -7319, 10, -4 }, { -14288, 10, -4 }, { 15406, 10, -4 }, { 2117, 10, -4 }, { -27772, 10, -4 }, { -13813, 10, -4 }, { 18549, 10, -4 }, { 31909, 10, -4 }, { 21405, 10, -4 }, { -27523, 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 "0006D7C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 211399, 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 { 60956, 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 { "12539773 59 16398067780684698322", "12633257 1 18335990873171344304", "13402501 40 18340771447219404542", "17921350 177 18192161601527370700", "17974551 9 17532373265169715130", "20531524 4 18337124362528056878", "20600515 1 17894914010041023068", "20642791 35 17762049939884915793", "23559900 14 18120386358354580894", "238918 7 18272360946146299930", "532947 4 18265325123800381265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 838, 10, -2 }, { 531, 10, -2 }, { 225, 10, -2 }, { 473, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { -261, 10, -2 }, { -434, 10, -2 }, { 152, 10, -2 }, { 183, 10, -2 }, { 142, 10, -2 }, { 203, 10, -2 }, { 206, 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 { 950722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 15, 98, 53, 101, 26, 20, 90, 64, 118, 40, 91, 140, 51, 24, 65, 95, 50, 141, 67, 94, 84, 32, 142, 145, 3, 108, 38, 78, 9, 66, 114, 129, 104, 107, 69, 133, 73, 62, 83, 126, 134, 13, 18, 75, 47, 4, 39, 23, 76, 59, 144, 143, 137, 81, 124, 106, 127, 60, 116, 123, 6, 100, 49, 130, 14, 34, 79, 113, 138, 103, 125, 48, 86, 61, 58, 25, 146, 102, 37, 88, 93, 72, 19, 85, 55, 28, 54, 21, 43, 147, 31, 110, 128, 41, 89, 121, 68, 22, 77, 115, 92, 10, 87, 99, 80, 71, 12, 97, 11, 122, 33, 132, 96, 42, 29, 74, 117, 119, 70, 46, 135, 57, 120, 27, 111, 131, 8, 30, 136, 35, 36, 5, 112, 2, 105, 63, 139, 82, 17, 109, 45, 7, 56, 44, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "10 0.45", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "17 -0.29", "19 0.14", "2 -0.57", "23 0.06", "25 0.66", "3 -0.68", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "4 -0.65", "40 0.15", "49 0.4", "5 -0.57", "57 0.5", "7 0.2", "8 0.28", "9 0.06" } }, { 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 { 128, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 16 18 20 22 hydrophobe", "4 17 19 21 23 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }