PC-Compounds ::= { { id { id cid 51529127 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 4, 8, 10, 10, 12, 34, 5, 9, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 27, 28, 11, 29, 30, 31, 32, 33, 13, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 43 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 20, parity clockwise, 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 }, conformers { { x { { -13387, 10, -4 }, { -18347, 10, -4 }, { 1271, 10, -4 }, { -32916, 10, -4 }, { -39272, 10, -4 }, { -34517, 10, -4 }, { -19269, 10, -4 }, { -13143, 10, -4 }, { -39093, 10, -4 }, { -10015, 10, -4 }, { -32992, 10, -4 }, { 11341, 10, -4 }, { 22455, 10, -4 }, { 29657, 10, -4 }, { 40872, 10, -4 }, { 251, 10, -2 }, { 4753, 10, -3 }, { 31755, 10, -4 }, { 42971, 10, -4 }, { -35598, 10, -4 }, { -50208, 10, -4 }, { -36575, 10, -4 }, { -38278, 10, -4 }, { -38613, 10, -4 }, { -15712, 10, -4 }, { -1596, 10, -3 }, { -15366, 10, -4 }, { -2279, 10, -4 }, { -499, 10, -2 }, { -37767, 10, -4 }, { -33544, 10, -4 }, { -22593, 10, -4 }, { -38513, 10, -4 }, { 2484, 10, -4 }, { 6861, 10, -4 }, { 15551, 10, -4 }, { 29688, 10, -4 }, { 18473, 10, -4 }, { 44506, 10, -4 }, { 16412, 10, -4 }, { 56259, 10, -4 }, { 28209, 10, -4 }, { 48154, 10, -4 } }, y { { -20636, 10, -4 }, { -59, 10, -4 }, { -11935, 10, -4 }, { -155, 10, -3 }, { 11041, 10, -4 }, { 23887, 10, -4 }, { 24617, 10, -4 }, { 12204, 10, -4 }, { -5274, 10, -4 }, { -10324, 10, -4 }, { -18002, 10, -4 }, { -22209, 10, -4 }, { -1797, 10, -3 }, { -5496, 10, -4 }, { -6502, 10, -4 }, { 704, 10, -3 }, { 503, 10, -3 }, { 18571, 10, -4 }, { 17566, 10, -4 }, { -972, 10, -3 }, { 10429, 10, -4 }, { 11565, 10, -4 }, { 24356, 10, -4 }, { 32568, 10, -4 }, { 25529, 10, -4 }, { 33583, 10, -4 }, { 11886, 10, -4 }, { 12829, 10, -4 }, { -6711, 10, -4 }, { 2742, 10, -4 }, { -26219, 10, -4 }, { -16611, 10, -4 }, { -2113, 10, -3 }, { -5899, 10, -4 }, { -31655, 10, -4 }, { -24024, 10, -4 }, { -26165, 10, -4 }, { -16341, 10, -4 }, { -16212, 10, -4 }, { 7971, 10, -4 }, { 4248, 10, -4 }, { 28331, 10, -4 }, { 26546, 10, -4 } }, z { { 16919, 10, -4 }, { 1048, 10, -4 }, { -3464, 10, -4 }, { 2164, 10, -4 }, { 8222, 10, -4 }, { 145, 10, -3 }, { 1433, 10, -4 }, { -4937, 10, -4 }, { -11336, 10, -4 }, { 4185, 10, -4 }, { -16849, 10, -4 }, { -1737, 10, -4 }, { 7835, 10, -4 }, { 3335, 10, -4 }, { -4899, 10, -4 }, { 7411, 10, -4 }, { -9056, 10, -4 }, { 3254, 10, -4 }, { -4979, 10, -4 }, { 892, 10, -3 }, { 7786, 10, -4 }, { 18854, 10, -4 }, { -8834, 10, -4 }, { 6737, 10, -4 }, { 11774, 10, -4 }, { -3923, 10, -4 }, { -15664, 10, -4 }, { -384, 10, -3 }, { -10138, 10, -4 }, { -18687, 10, -4 }, { -9646, 10, -4 }, { -19925, 10, -4 }, { -2578, 10, -3 }, { -11525, 10, -4 }, { 1485, 10, -4 }, { -11702, 10, -4 }, { 8818, 10, -4 }, { 17925, 10, -4 }, { -8157, 10, -4 }, { 13873, 10, -4 }, { -1547, 10, -3 }, { 6434, 10, -4 }, { -8215, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031245A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462444, 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 { 25372, 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 { "10366900 7 18336826484976147696", "10498660 4 18261953076103658732", "10616163 171 18412265038335219228", "10670039 82 18260842509641942476", "12403260 363 18336813217785805826", "12596599 1 17417828248089825216", "12633257 1 18040708122391942650", "12670546 177 17917996117703758590", "13224815 77 18335417967372837231", "13583140 156 17390508498417980513", "13764800 53 18041566948215724546", "14251751 93 18060418006275092876", "14787075 74 18333731355897637387", "15196674 1 18410576163048328672", "18186145 218 17346874554983243450", "21033648 29 16660634137978049870", "21501502 16 18338791208959711363", "21524375 3 18335134285252922154", "21652331 79 18408889512042586745", "21864079 5 18336264557087909776", "221357 26 18272374174329119116", "23227448 37 18412545375641553261", "23557571 272 18116166630000785843", "23559900 14 18126281943903288938", "2637199 183 18409457964344622622", "312423 11 18335693901937181946", "4028521 119 18260822721994035375", "469060 322 15864363509855209283", "474 4 18261391100939125587", "5048184 11 18337955588644282656", "633830 44 18188771626384434259", "9709674 26 18411143536828497438", "9981440 41 18334851749197705074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3849, 10, -1 }, { 942, 10, -2 }, { 283, 10, -2 }, { 123, 10, -2 }, { 468, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 335, 10, -2 }, { -212, 10, -2 }, { -84, 10, -2 }, { 34, 10, -2 }, { -75, 10, -2 }, { -62, 10, -2 }, { -81, 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 { 77342, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 201, 140, 65, 52, 91, 86, 115, 122, 186, 67, 36, 88, 200, 24, 9, 174, 175, 165, 180, 134, 181, 183, 13, 190, 37, 216, 215, 72, 178, 204, 143, 166, 103, 131, 144, 152, 85, 155, 78, 138, 10, 213, 212, 2, 149, 182, 113, 56, 89, 171, 112, 125, 63, 94, 202, 194, 4, 75, 219, 31, 148, 185, 8, 64, 209, 118, 177, 137, 55, 30, 105, 100, 39, 109, 69, 51, 114, 49, 195, 73, 158, 214, 92, 146, 25, 28, 79, 164, 123, 11, 203, 102, 54, 187, 120, 159, 46, 29, 189, 116, 98, 90, 111, 34, 41, 35, 142, 130, 192, 47, 151, 147, 16, 71, 128, 110, 60, 156, 199, 57, 150, 106, 62, 161, 210, 124, 80, 188, 40, 27, 129, 169, 117, 168, 191, 196, 157, 77, 218, 48, 217, 172, 139, 81, 167, 107, 96, 53, 193, 23, 70, 145, 132, 26, 82, 126, 197, 198, 66, 93, 38, 83, 136, 162, 141, 163, 135, 108, 44, 7, 206, 45, 32, 153, 61, 22, 211, 97, 5, 127, 205, 68, 184, 119, 133, 50, 58, 170, 179, 95, 76, 207, 173, 19, 43, 17, 59, 104, 14, 21, 6, 220, 84, 87, 18, 20, 154, 33, 99, 208, 121, 101, 160, 42, 176, 12, 74, 15, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.38", "10 0.5", "12 0.3", "13 0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "3 -0.73", "34 0.37", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "8 0.3" } }, { 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 { 72, 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 { "5", "1 1 acceptor", "1 11 hydrophobe", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }