PC-Compounds ::= { { id { id cid 46499177 }, 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 }, element { f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 15, 27, 30, 20, 8, 15, 35, 14, 20, 41, 8, 9, 31, 32, 33, 34, 18, 19, 12, 13, 21, 13, 16, 20, 17, 22, 36, 15, 23, 17, 37, 38, 24, 39, 25, 40, 42, 43, 44, 45, 46, 47, 27, 48, 26, 26, 49, 50, 28, 29, 51, 30, 52, 53 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 6, lbottom 15, right 23, rtop 27, rbottom 48, 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 }, conformers { { x { { 24911, 10, -4 }, { 2244, 10, -4 }, { -37864, 10, -4 }, { 9636, 10, -4 }, { 9401, 10, -4 }, { -12008, 10, -4 }, { 32786, 10, -4 }, { 22033, 10, -4 }, { 3591, 10, -3 }, { -13747, 10, -4 }, { -3031, 10, -4 }, { -6557, 10, -4 }, { -11982, 10, -4 }, { -1194, 10, -3 }, { 454, 10, -4 }, { 4158, 10, -4 }, { 2396, 10, -4 }, { 28824, 10, -4 }, { 45882, 10, -4 }, { -1155, 10, -4 }, { -23395, 10, -4 }, { -8286, 10, -4 }, { -22393, 10, -4 }, { 31712, 10, -4 }, { 48771, 10, -4 }, { 41685, 10, -4 }, { -35329, 10, -4 }, { -46304, 10, -4 }, { -56217, 10, -4 }, { -50595, 10, -4 }, { 29647, 10, -4 }, { 41943, 10, -4 }, { 20194, 10, -4 }, { 25315, 10, -4 }, { 6734, 10, -4 }, { -17435, 10, -4 }, { 11148, 10, -4 }, { 807, 10, -3 }, { 2105, 10, -3 }, { 51453, 10, -4 }, { -20679, 10, -4 }, { -28301, 10, -4 }, { -18238, 10, -4 }, { -31294, 10, -4 }, { -5632, 10, -4 }, { -1862, 10, -3 }, { -1859, 10, -4 }, { -21464, 10, -4 }, { 56528, 10, -4 }, { 43922, 10, -4 }, { -47142, 10, -4 }, { -6621, 10, -3 }, { -54142, 10, -4 } }, y { { -14132, 10, -4 }, { 28053, 10, -4 }, { 84, 10, -2 }, { 1418, 10, -4 }, { 28729, 10, -4 }, { 5044, 10, -4 }, { 31366, 10, -4 }, { 35285, 10, -4 }, { 16603, 10, -4 }, { -36143, 10, -4 }, { -17454, 10, -4 }, { -44978, 10, -4 }, { -22381, 10, -4 }, { 18701, 10, -4 }, { 25626, 10, -4 }, { -26289, 10, -4 }, { -40051, 10, -4 }, { 7887, 10, -4 }, { 11673, 10, -4 }, { -2794, 10, -4 }, { -41181, 10, -4 }, { -59751, 10, -4 }, { 26422, 10, -4 }, { -5759, 10, -4 }, { -1972, 10, -4 }, { -10689, 10, -4 }, { 2161, 10, -3 }, { 29184, 10, -4 }, { 20041, 10, -4 }, { 7532, 10, -4 }, { 34267, 10, -4 }, { 37062, 10, -4 }, { 4607, 10, -3 }, { 32996, 10, -4 }, { 27006, 10, -4 }, { -15734, 10, -4 }, { -2264, 10, -3 }, { -46794, 10, -4 }, { 11578, 10, -4 }, { 18363, 10, -4 }, { 662, 10, -4 }, { -32984, 10, -4 }, { -473, 10, -2 }, { -47102, 10, -4 }, { -63037, 10, -4 }, { -62638, 10, -4 }, { -65243, 10, -4 }, { 37235, 10, -4 }, { -5812, 10, -4 }, { -21315, 10, -4 }, { 3995, 10, -3 }, { 22285, 10, -4 }, { -2462, 10, -4 } }, z { { 227, 10, -2 }, { -22804, 10, -4 }, { 4386, 10, -4 }, { -13167, 10, -4 }, { -788, 10, -4 }, { -5471, 10, -4 }, { 6796, 10, -4 }, { -3309, 10, -4 }, { 6638, 10, -4 }, { 3419, 10, -4 }, { -752, 10, -3 }, { -4632, 10, -4 }, { 1975, 10, -4 }, { -6077, 10, -4 }, { -10886, 10, -4 }, { -15571, 10, -4 }, { -14126, 10, -4 }, { 14907, 10, -4 }, { -1778, 10, -4 }, { -9074, 10, -4 }, { 13647, 10, -4 }, { -3276, 10, -4 }, { -2615, 10, -4 }, { 1476, 10, -3 }, { -1924, 10, -4 }, { 6346, 10, -4 }, { 2447, 10, -4 }, { 5826, 10, -4 }, { 10118, 10, -4 }, { 9055, 10, -4 }, { 16909, 10, -4 }, { 477, 10, -3 }, { -277, 10, -3 }, { -13513, 10, -4 }, { 8865, 10, -4 }, { 8615, 10, -4 }, { -23051, 10, -4 }, { -20487, 10, -4 }, { 21539, 10, -4 }, { -8283, 10, -4 }, { -2546, 10, -4 }, { 19012, 10, -4 }, { 21119, 10, -4 }, { 8913, 10, -4 }, { 6824, 10, -4 }, { -5451, 10, -4 }, { -10246, 10, -4 }, { -3478, 10, -4 }, { -8483, 10, -4 }, { 6228, 10, -4 }, { 5291, 10, -4 }, { 13556, 10, -4 }, { 11112, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5856900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733953, 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 { 40599, 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 { "10074138 170 18265878302270986914", "11112662 9 18336539418057837899", "11513181 2 18130509737894735326", "11719270 70 18410577271783036725", "11756154 5 18119522134264076338", "12160290 23 18051937537472705502", "12788726 201 17841127146618848823", "13692114 37 18340496668350214719", "14178342 30 17979337987630197896", "150020 26 17618757194927422538", "15815584 197 17330813744113957310", "16728300 4 17246372415284526010", "17818456 19 18122628528983651647", "20028762 73 18272080592050546127", "21344244 78 17331952232379936891", "22956985 138 17687467866801597419", "23559900 14 17253435604839969573", "345986 75 17398931160549051970", "45266715 3 17827342291113461701", "79837 15 18341055224150769443", "9896288 288 17909827975076743976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58254, 10, -2 }, { 885, 10, -2 }, { 746, 10, -2 }, { 153, 10, -2 }, { 183, 10, -2 }, { 1003, 10, -2 }, { 0, 10, 0 }, { -832, 10, -2 }, { 441, 10, -2 }, { 482, 10, -2 }, { -102, 10, -2 }, { -49, 10, -2 }, { 27, 10, -2 }, { -37, 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 { 1252839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 52, 23, 97, 75, 102, 81, 57, 127, 121, 55, 56, 34, 66, 15, 117, 124, 122, 62, 18, 113, 48, 112, 114, 109, 78, 50, 69, 118, 134, 115, 64, 87, 5, 76, 30, 132, 22, 130, 60, 111, 49, 104, 126, 19, 94, 119, 110, 86, 82, 24, 133, 54, 93, 79, 59, 95, 125, 9, 16, 29, 45, 92, 84, 65, 58, 100, 106, 11, 101, 90, 107, 42, 88, 37, 116, 8, 63, 80, 40, 73, 108, 77, 74, 20, 129, 103, 33, 85, 105, 4, 71, 31, 83, 7, 6, 96, 25, 39, 131, 61, 70, 3, 128, 72, 46, 120, 51, 2, 28, 38, 68, 67, 35, 47, 10, 123, 99, 53, 41, 14, 98, 27, 91, 32, 44, 36, 26, 21, 17, 13, 12, 43 } } } } }, 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 -0.19", "10 -0.14", "11 0.09", "12 -0.14", "13 -0.15", "14 0.12", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.14", "22 0.14", "23 -0.11", "24 0.19", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 28 29 30 rings", "6 10 11 12 13 16 17 rings", "6 9 18 19 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }