PC-Compounds ::= { { id { id cid 10473100 }, 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 }, element { o, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 5, 6, 7, 33, 24, 25, 24, 6, 7, 26, 8, 27, 10, 28, 9, 29, 30, 11, 31, 12, 32, 13, 34, 15, 35, 14, 36, 37, 16, 38, 39, 18, 40, 41, 17, 42, 43, 19, 44, 45, 20, 46, 47, 48, 49, 21, 50, 22, 51, 52, 23, 53, 54, 24, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 28, parity clockwise, type tetrahedral }, planar { left 9, ltop 8, lbottom 31, right 11, rtop 13, rbottom 34, parity same, type planar }, planar { left 10, ltop 7, lbottom 32, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 18, ltop 15, lbottom 46, right 20, rtop 21, rbottom 50, 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, 59 }, conformers { { x { { -33412, 10, -4 }, { -17583, 10, -4 }, { 18112, 10, -4 }, { 34718, 10, -4 }, { -31943, 10, -4 }, { -38968, 10, -4 }, { -17761, 10, -4 }, { -32164, 10, -4 }, { -39082, 10, -4 }, { -11, 10, -1 }, { -36243, 10, -4 }, { 379, 10, -4 }, { -25781, 10, -4 }, { -12154, 10, -4 }, { 7771, 10, -4 }, { -1397, 10, -4 }, { 11935, 10, -4 }, { 19609, 10, -4 }, { 22543, 10, -4 }, { 32165, 10, -4 }, { 35938, 10, -4 }, { 35176, 10, -4 }, { 39701, 10, -4 }, { 30926, 10, -4 }, { 8517, 10, -4 }, { -37891, 10, -4 }, { -49712, 10, -4 }, { -11987, 10, -4 }, { -2172, 10, -3 }, { -3169, 10, -3 }, { -46822, 10, -4 }, { -15607, 10, -4 }, { -8282, 10, -4 }, { -41661, 10, -4 }, { 4463, 10, -4 }, { -24679, 10, -4 }, { -29299, 10, -4 }, { -8796, 10, -4 }, { -13226, 10, -4 }, { 1038, 10, -3 }, { 1116, 10, -4 }, { -98, 10, -4 }, { -4699, 10, -4 }, { 10629, 10, -4 }, { 15397, 10, -4 }, { 17808, 10, -4 }, { 32076, 10, -4 }, { 24102, 10, -4 }, { 1964, 10, -3 }, { 4011, 10, -3 }, { 30012, 10, -4 }, { 46266, 10, -4 }, { 24933, 10, -4 }, { 4156, 10, -3 }, { 39741, 10, -4 }, { 49971, 10, -4 }, { 11262, 10, -4 }, { 7743, 10, -4 }, { -1197, 10, -4 } }, y { { 9717, 10, -4 }, { 25702, 10, -4 }, { -819, 10, -3 }, { 2062, 10, -4 }, { 20466, 10, -4 }, { 7725, 10, -4 }, { 22794, 10, -4 }, { -2665, 10, -4 }, { -16079, 10, -4 }, { 34212, 10, -4 }, { -26148, 10, -4 }, { 32964, 10, -4 }, { -25367, 10, -4 }, { -30689, 10, -4 }, { 20006, 10, -4 }, { -29692, 10, -4 }, { -35369, 10, -4 }, { 21534, 10, -4 }, { -34789, 10, -4 }, { 18378, 10, -4 }, { 12925, 10, -4 }, { -2378, 10, -4 }, { -828, 10, -3 }, { -4143, 10, -4 }, { -4697, 10, -4 }, { 29405, 10, -4 }, { 8053, 10, -4 }, { 13604, 10, -4 }, { -4065, 10, -4 }, { 821, 10, -4 }, { -17535, 10, -4 }, { 44033, 10, -4 }, { 26254, 10, -4 }, { -35513, 10, -4 }, { 41928, 10, -4 }, { -15176, 10, -4 }, { -31282, 10, -4 }, { -25152, 10, -4 }, { -4117, 10, -3 }, { 16033, 10, -4 }, { 12683, 10, -4 }, { -19199, 10, -4 }, { -35157, 10, -4 }, { -4578, 10, -3 }, { -29743, 10, -4 }, { 25175, 10, -4 }, { -38595, 10, -4 }, { -24523, 10, -4 }, { -40885, 10, -4 }, { 19565, 10, -4 }, { 17385, 10, -4 }, { 16034, 10, -4 }, { -5591, 10, -4 }, { -6464, 10, -4 }, { -19229, 10, -4 }, { -5149, 10, -4 }, { -9152, 10, -4 }, { 6184, 10, -4 }, { -8666, 10, -4 } }, z { { -10853, 10, -4 }, { 16862, 10, -4 }, { 17739, 10, -4 }, { 30037, 10, -4 }, { -1485, 10, -4 }, { 221, 10, -3 }, { 2878, 10, -4 }, { 10275, 10, -4 }, { 10508, 10, -4 }, { -4177, 10, -4 }, { 2117, 10, -4 }, { -11175, 10, -4 }, { -8622, 10, -4 }, { -4072, 10, -4 }, { -12829, 10, -4 }, { -14934, 10, -4 }, { -10057, 10, -4 }, { -21926, 10, -4 }, { -20934, 10, -4 }, { -18411, 10, -4 }, { -4943, 10, -4 }, { -4768, 10, -4 }, { 8591, 10, -4 }, { 20199, 10, -4 }, { 27769, 10, -4 }, { -277, 10, -3 }, { 3424, 10, -4 }, { 1658, 10, -4 }, { 7325, 10, -4 }, { 20674, 10, -4 }, { 17999, 10, -4 }, { -3436, 10, -4 }, { 19659, 10, -4 }, { 3139, 10, -4 }, { -15791, 10, -4 }, { -12453, 10, -4 }, { -17171, 10, -4 }, { 4785, 10, -4 }, { -992, 10, -4 }, { -2996, 10, -4 }, { -17583, 10, -4 }, { -17853, 10, -4 }, { -2385, 10, -3 }, { -6887, 10, -4 }, { -1319, 10, -4 }, { -32014, 10, -4 }, { -17138, 10, -4 }, { -24387, 10, -4 }, { -2955, 10, -3 }, { -2573, 10, -3 }, { 3102, 10, -4 }, { -2891, 10, -4 }, { -6996, 10, -4 }, { -12704, 10, -4 }, { 8116, 10, -4 }, { 108, 10, -2 }, { 37376, 10, -4 }, { 28613, 10, -4 }, { 24707, 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 "009FCE8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 209706, 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 { 35522, 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 { "12156800 1 11159772336076439837", "12422481 6 18196632031423748562", "12596599 1 18189628150221485040", "13122387 1 18266475225505013503", "15297060 5 18200891620429838384", "15403338 16 17458334235341141571", "19026451 147 17616512391368022491", "19319366 153 17391639169685413806", "20764821 26 18266197074907051079", "35225 105 17700095942529536260", "3524813 1 17767403479016935055", "4283 87 18041563649380368316", "445580 8 18337679723195274667", "463206 1 17897735485626883297", "474144 1 17970904690072651686", "6287921 2 17982181015292214605" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 776, 10, -2 }, { 529, 10, -2 }, { 255, 10, -2 }, { 95, 10, -2 }, { 115, 10, -2 }, { 157, 10, -2 }, { 82, 10, -2 }, { 154, 10, -2 }, { 138, 10, -2 }, { -328, 10, -2 }, { -278, 10, -2 }, { 4, 10, -1 }, { -72, 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 { 942893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2989, 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 { 1, 71, 103, 129, 107, 17, 118, 42, 133, 30, 130, 61, 13, 121, 101, 73, 112, 114, 20, 54, 40, 80, 106, 46, 6, 147, 65, 34, 135, 116, 77, 49, 131, 69, 16, 98, 39, 32, 146, 142, 122, 67, 3, 138, 88, 9, 94, 99, 79, 144, 128, 140, 113, 105, 117, 50, 33, 35, 95, 43, 14, 31, 45, 132, 53, 51, 91, 75, 123, 37, 74, 72, 111, 62, 108, 104, 64, 84, 25, 87, 44, 143, 56, 100, 145, 28, 82, 93, 119, 78, 15, 90, 66, 19, 76, 52, 10, 89, 48, 27, 68, 18, 127, 92, 109, 57, 70, 7, 12, 97, 4, 36, 22, 63, 139, 141, 47, 86, 55, 81, 83, 85, 120, 110, 8, 137, 60, 58, 59, 126, 125, 26, 38, 96, 41, 136, 21, 29, 2, 115, 24, 5, 134, 11, 102, 23, 124 } } } } }, 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 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "46 0.15", "5 -0.05", "50 0.15", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 156, 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }