PC-Compounds ::= { { id { id cid 11131448 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 23, 24, 24, 24 }, aid2 { 4, 36, 22, 24, 22, 5, 6, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 10, 35, 13, 39, 12, 14, 37, 38, 15, 40, 41, 16, 42, 43, 22, 44, 45, 18, 46, 20, 47, 18, 21, 48, 49, 50, 20, 23, 51, 52, 53, 23, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 25, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 35, right 10, rtop 13, rbottom 39, parity same, type planar }, planar { left 15, ltop 12, lbottom 46, right 18, rtop 17, rbottom 50, parity same, type planar }, planar { left 16, ltop 13, lbottom 47, right 20, rtop 19, rbottom 53, parity same, type planar }, planar { left 21, ltop 17, lbottom 54, right 23, rtop 19, rbottom 55, 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, 58 }, conformers { { x { { -6774, 10, -4 }, { 59183, 10, -4 }, { 43347, 10, -4 }, { -6148, 10, -4 }, { -17359, 10, -4 }, { 7852, 10, -4 }, { -17925, 10, -4 }, { 19088, 10, -4 }, { -29106, 10, -4 }, { -39358, 10, -4 }, { 25936, 10, -4 }, { 17936, 10, -4 }, { -40907, 10, -4 }, { 39584, 10, -4 }, { 4656, 10, -4 }, { -47901, 10, -4 }, { -8399, 10, -4 }, { -7079, 10, -4 }, { -3485, 10, -3 }, { -45198, 10, -4 }, { -9846, 10, -4 }, { 47235, 10, -4 }, { -21649, 10, -4 }, { 67682, 10, -4 }, { -7686, 10, -4 }, { -16033, 10, -4 }, { -26959, 10, -4 }, { 9527, 10, -4 }, { 8715, 10, -4 }, { -18439, 10, -4 }, { -8676, 10, -4 }, { 28779, 10, -4 }, { 19174, 10, -4 }, { 18064, 10, -4 }, { -28778, 10, -4 }, { -15509, 10, -4 }, { 20088, 10, -4 }, { 27328, 10, -4 }, { -47077, 10, -4 }, { 17198, 10, -4 }, { 23738, 10, -4 }, { -47167, 10, -4 }, { -31296, 10, -4 }, { 38217, 10, -4 }, { 45572, 10, -4 }, { 467, 10, -3 }, { -55841, 10, -4 }, { -17027, 10, -4 }, { -68, 10, -4 }, { -162, 10, -2 }, { -34194, 10, -4 }, { -38414, 10, -4 }, { -50781, 10, -4 }, { -751, 10, -4 }, { -21641, 10, -4 }, { 62742, 10, -4 }, { 70363, 10, -4 }, { 7681, 10, -3 } }, y { { -38533, 10, -4 }, { 1642, 10, -4 }, { -77, 10, -2 }, { -26707, 10, -4 }, { -27326, 10, -4 }, { -25916, 10, -4 }, { -14661, 10, -4 }, { -25295, 10, -4 }, { -15391, 10, -4 }, { -6747, 10, -4 }, { 14204, 10, -4 }, { 26978, 10, -4 }, { 4748, 10, -4 }, { 13976, 10, -4 }, { 27303, 10, -4 }, { 582, 10, -4 }, { 29814, 10, -4 }, { 28567, 10, -4 }, { 1636, 10, -3 }, { 576, 10, -3 }, { 16375, 10, -4 }, { 1297, 10, -4 }, { 10363, 10, -4 }, { -9693, 10, -4 }, { -18153, 10, -4 }, { -36222, 10, -4 }, { -28752, 10, -4 }, { -34719, 10, -4 }, { -17085, 10, -4 }, { -5928, 10, -4 }, { -13636, 10, -4 }, { -24731, 10, -4 }, { -34171, 10, -4 }, { -1646, 10, -3 }, { -23432, 10, -4 }, { -38724, 10, -4 }, { 552, 10, -3 }, { 13019, 10, -4 }, { -8124, 10, -4 }, { 28214, 10, -4 }, { 35576, 10, -4 }, { 12257, 10, -4 }, { 9651, 10, -4 }, { 14641, 10, -4 }, { 225, 10, -2 }, { 26523, 10, -4 }, { -6814, 10, -4 }, { 36235, 10, -4 }, { 35228, 10, -4 }, { 28708, 10, -4 }, { 23135, 10, -4 }, { 22494, 10, -4 }, { 2148, 10, -4 }, { 11317, 10, -4 }, { 79, 10, -3 }, { -18805, 10, -4 }, { -10568, 10, -4 }, { -8185, 10, -4 } }, z { { 15537, 10, -4 }, { 3338, 10, -4 }, { -10602, 10, -4 }, { 7546, 10, -4 }, { -2916, 10, -4 }, { 1341, 10, -4 }, { -1156, 10, -3 }, { 11547, 10, -4 }, { -21556, 10, -4 }, { -21956, 10, -4 }, { -713, 10, -3 }, { -4405, 10, -4 }, { -1243, 10, -3 }, { -226, 10, -4 }, { -11404, 10, -4 }, { 175, 10, -4 }, { 987, 10, -3 }, { -5028, 10, -4 }, { 14661, 10, -4 }, { 12253, 10, -4 }, { 16387, 10, -4 }, { -3279, 10, -4 }, { 18529, 10, -4 }, { 1308, 10, -4 }, { 14213, 10, -4 }, { -9215, 10, -4 }, { 2222, 10, -4 }, { -4988, 10, -4 }, { -5059, 10, -4 }, { -5062, 10, -4 }, { -17342, 10, -4 }, { 6499, 10, -4 }, { 17947, 10, -4 }, { 1793, 10, -3 }, { -28861, 10, -4 }, { 19806, 10, -4 }, { -383, 10, -3 }, { -17957, 10, -4 }, { -29484, 10, -4 }, { 6419, 10, -4 }, { -7995, 10, -4 }, { -17427, 10, -4 }, { -10783, 10, -4 }, { 10625, 10, -4 }, { -3619, 10, -4 }, { -22243, 10, -4 }, { -563, 10, -4 }, { 12031, 10, -4 }, { 14461, 10, -4 }, { -10931, 10, -4 }, { 6106, 10, -4 }, { 23037, 10, -4 }, { 20855, 10, -4 }, { 1953, 10, -3 }, { 23689, 10, -4 }, { 4815, 10, -4 }, { -9263, 10, -4 }, { 7132, 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 "00A9DA3800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 223908, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10871710 139 18269552741682434249", "11211813 140 18190158149734464042", "11479125 193 15722525462194945836", "12035759 4 18411973659163917466", "13947920 75 17560793317001501519", "14251740 79 18412818092773908484", "14840074 17 18340494357124897337", "15297060 5 17418097577221179363", "15420108 30 17768539287302677080", "20765182 5 18413388739714697916", "3027735 51 18263076635005892429", "445580 44 17542469796848248731", "44575985 13 17313962930339732774", "463206 1 18412549841948975449", "57527585 103 18191609611877373559", "66674814 147 18336256946279267223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4763, 10, -1 }, { 1125, 10, -2 }, { 438, 10, -2 }, { 19, 10, -1 }, { 1627, 10, -2 }, { 122, 10, -2 }, { 16, 10, -2 }, { 87, 10, -2 }, { 137, 10, -2 }, { -19, 10, -2 }, { -96, 10, -2 }, { -232, 10, -2 }, { 23, 10, -2 }, { -193, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 902635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 16, 105, 146, 137, 82, 148, 130, 140, 108, 63, 107, 34, 89, 138, 116, 21, 122, 125, 66, 85, 55, 15, 35, 147, 100, 162, 68, 39, 99, 92, 120, 141, 67, 144, 93, 151, 17, 69, 65, 2, 62, 124, 95, 121, 128, 113, 70, 49, 11, 98, 80, 112, 42, 97, 37, 110, 6, 161, 84, 8, 18, 4, 152, 1, 115, 60, 64, 142, 45, 90, 123, 157, 104, 57, 94, 159, 117, 133, 43, 52, 58, 139, 143, 111, 150, 118, 149, 56, 135, 79, 29, 106, 41, 33, 51, 48, 32, 19, 73, 78, 9, 127, 74, 14, 156, 83, 154, 136, 47, 5, 160, 165, 145, 126, 164, 87, 155, 119, 24, 50, 102, 114, 134, 153, 27, 132, 30, 25, 7, 86, 77, 59, 131, 53, 96, 28, 75, 20, 109, 10, 158, 71, 36, 40, 103, 129, 12, 88, 101, 38, 76, 13, 166, 46, 44, 22, 61, 23, 81, 72, 31, 54, 26, 163, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.43", "20 -0.29", "21 -0.29", "22 0.66", "23 -0.29", "24 0.28", "3 -0.57", "35 0.15", "36 0.4", "39 0.15", "4 0.28", "46 0.15", "47 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "5", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 8 hydrophobe", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }