PC-Compounds ::= { { id { id cid 40645513 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { f, o, o, o, o, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 37, 37, 37, 38, 38, 38 }, aid2 { 25, 18, 22, 34, 37, 36, 38, 12, 18, 48, 17, 20, 22, 9, 10, 24, 30, 11, 30, 13, 14, 39, 15, 40, 41, 16, 42, 43, 16, 44, 45, 46, 47, 18, 19, 49, 21, 50, 51, 23, 52, 53, 54, 55, 56, 24, 25, 26, 57, 58, 27, 28, 59, 29, 60, 29, 61, 62, 31, 32, 33, 34, 63, 35, 64, 36, 36, 65, 66, 67, 68, 69, 70, 71 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 18, bottom 19, below 49, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -9513, 10, -4 }, { -13476, 10, -4 }, { -4727, 10, -4 }, { 48327, 10, -4 }, { 73386, 10, -4 }, { -32324, 10, -4 }, { -24227, 10, -4 }, { 8491, 10, -4 }, { 15343, 10, -4 }, { 15761, 10, -4 }, { 28295, 10, -4 }, { -2714, 10, -3 }, { -38287, 10, -4 }, { -20588, 10, -4 }, { -4362, 10, -3 }, { -32115, 10, -4 }, { -32508, 10, -4 }, { -24948, 10, -4 }, { -35938, 10, -4 }, { -29627, 10, -4 }, { -43313, 10, -4 }, { -11546, 10, -4 }, { -32625, 10, -4 }, { -6529, 10, -4 }, { -22233, 10, -4 }, { -45829, 10, -4 }, { -25046, 10, -4 }, { -48643, 10, -4 }, { -38252, 10, -4 }, { 27706, 10, -4 }, { 39405, 10, -4 }, { 3822, 10, -3 }, { 51982, 10, -4 }, { 4961, 10, -3 }, { 63373, 10, -4 }, { 62187, 10, -4 }, { 3512, 10, -3 }, { 85849, 10, -4 }, { -20013, 10, -4 }, { -34119, 10, -4 }, { -46161, 10, -4 }, { -14813, 10, -4 }, { -13793, 10, -4 }, { -47105, 10, -4 }, { -52133, 10, -4 }, { -35212, 10, -4 }, { -29139, 10, -4 }, { -4177, 10, -3 }, { -41928, 10, -4 }, { -42805, 10, -4 }, { -27665, 10, -4 }, { -22771, 10, -4 }, { -38706, 10, -4 }, { -36863, 10, -4 }, { -52152, 10, -4 }, { -46655, 10, -4 }, { -8876, 10, -4 }, { -98, 10, -2 }, { -54039, 10, -4 }, { -16952, 10, -4 }, { -58924, 10, -4 }, { -40442, 10, -4 }, { 28287, 10, -4 }, { 53213, 10, -4 }, { 72804, 10, -4 }, { 35983, 10, -4 }, { 30556, 10, -4 }, { 28862, 10, -4 }, { 93659, 10, -4 }, { 8635, 10, -3 }, { 88044, 10, -4 } }, y { { 29742, 10, -4 }, { -369, 10, -3 }, { 11963, 10, -4 }, { 15433, 10, -4 }, { 6483, 10, -4 }, { -16094, 10, -4 }, { 6238, 10, -4 }, { -11669, 10, -4 }, { -5299, 10, -4 }, { -18945, 10, -4 }, { -17366, 10, -4 }, { -21877, 10, -4 }, { -25275, 10, -4 }, { -3541, 10, -3 }, { -38756, 10, -4 }, { -45437, 10, -4 }, { -3158, 10, -4 }, { -7362, 10, -4 }, { -15388, 10, -4 }, { 19811, 10, -4 }, { -11697, 10, -4 }, { 3561, 10, -4 }, { 25985, 10, -4 }, { -107, 10, -2 }, { 30689, 10, -4 }, { 27011, 10, -4 }, { 36418, 10, -4 }, { 32742, 10, -4 }, { 37446, 10, -4 }, { -9168, 10, -4 }, { -5136, 10, -4 }, { 328, 10, -3 }, { -9624, 10, -4 }, { 7209, 10, -4 }, { -5695, 10, -4 }, { 2722, 10, -4 }, { 19564, 10, -4 }, { 1453, 10, -4 }, { -1484, 10, -3 }, { -26417, 10, -4 }, { -17684, 10, -4 }, { -35824, 10, -4 }, { -37783, 10, -4 }, { -44871, 10, -4 }, { -37316, 10, -4 }, { -47712, 10, -4 }, { -54875, 10, -4 }, { -1857, 10, -3 }, { 1438, 10, -4 }, { -21817, 10, -4 }, { -22032, 10, -4 }, { 26325, 10, -4 }, { 19104, 10, -4 }, { -6149, 10, -4 }, { -5608, 10, -4 }, { -20757, 10, -4 }, { -1604, 10, -3 }, { -16744, 10, -4 }, { 23423, 10, -4 }, { 40075, 10, -4 }, { 33545, 10, -4 }, { 41906, 10, -4 }, { 6571, 10, -4 }, { -16189, 10, -4 }, { -9566, 10, -4 }, { 26042, 10, -4 }, { 25591, 10, -4 }, { 11069, 10, -4 }, { 5445, 10, -4 }, { -9463, 10, -4 }, { 5051, 10, -4 } }, z { { 1062, 10, -4 }, { -5116, 10, -4 }, { 2854, 10, -3 }, { -22648, 10, -4 }, { -14613, 10, -4 }, { -10528, 10, -4 }, { 17009, 10, -4 }, { 19804, 10, -4 }, { 10204, 10, -4 }, { 28396, 10, -4 }, { 24324, 10, -4 }, { -22679, 10, -4 }, { -3249, 10, -3 }, { -20193, 10, -4 }, { -27719, 10, -4 }, { -20187, 10, -4 }, { 9897, 10, -4 }, { -2657, 10, -4 }, { 18436, 10, -4 }, { 18325, 10, -4 }, { 31235, 10, -4 }, { 22604, 10, -4 }, { 4972, 10, -4 }, { 20886, 10, -4 }, { -3056, 10, -4 }, { 598, 10, -4 }, { -15458, 10, -4 }, { -11805, 10, -4 }, { -19834, 10, -4 }, { 13449, 10, -4 }, { 6223, 10, -4 }, { -4836, 10, -4 }, { 10257, 10, -4 }, { -11863, 10, -4 }, { 3231, 10, -4 }, { -7829, 10, -4 }, { -26109, 10, -4 }, { -9835, 10, -4 }, { -27113, 10, -4 }, { -42572, 10, -4 }, { -32937, 10, -4 }, { -10901, 10, -4 }, { -28472, 10, -4 }, { -36102, 10, -4 }, { -20964, 10, -4 }, { -9921, 10, -4 }, { -2487, 10, -3 }, { -7753, 10, -4 }, { 6765, 10, -4 }, { 12773, 10, -4 }, { 20847, 10, -4 }, { 23859, 10, -4 }, { 24446, 10, -4 }, { 38116, 10, -4 }, { 29082, 10, -4 }, { 36397, 10, -4 }, { 30179, 10, -4 }, { 12539, 10, -4 }, { 6749, 10, -4 }, { -21706, 10, -4 }, { -1521, 10, -3 }, { -29491, 10, -4 }, { -7681, 10, -4 }, { 18838, 10, -4 }, { 6931, 10, -4 }, { -34896, 10, -4 }, { -18182, 10, -4 }, { -29052, 10, -4 }, { -16391, 10, -4 }, { -10581, 10, -4 }, { 275, 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 "026C338900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1143524, 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 { 55826, 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 { "11477941 20 18335983168147980844", "11621639 254 18190470556907124804", "12633046 712 16558745762849815032", "13690498 29 18342454880719888883", "13692115 46 17846233141822806517", "13911987 19 18056185887716290761", "14092694 8 18127151834020885108", "14114206 34 18264193880886365683", "14856354 85 18042990807152417155", "15064981 113 17841143356210558748", "15444296 8 18336270162806656583", "19309040 13 18042682797777781327", "21223535 225 18113621154136307844", "21716022 299 17691963087548511215", "3388396 114 17830181555799448740", "44249763 50 18341597219054147720", "497634 4 17240489125879460627", "508180 173 14568383236792072922", "5951187 136 16529177352801885829" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72139, 10, -2 }, { 157, 10, -1 }, { 501, 10, -2 }, { 368, 10, -2 }, { 3728, 10, -2 }, { 92, 10, -2 }, { -64, 10, -2 }, { -169, 10, -2 }, { 757, 10, -2 }, { -1157, 10, -2 }, { 497, 10, -2 }, { -251, 10, -2 }, { 173, 10, -2 }, { -356, 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 { 1534298, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 405, 10, 0 } } } } }, 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 { 3, 89, 105, 116, 95, 83, 40, 20, 22, 86, 34, 92, 94, 33, 73, 46, 17, 91, 57, 35, 43, 90, 102, 79, 96, 59, 70, 15, 25, 115, 109, 110, 84, 56, 6, 10, 85, 67, 66, 98, 31, 118, 51, 120, 82, 14, 54, 52, 36, 58, 103, 4, 5, 76, 27, 63, 87, 62, 18, 114, 97, 42, 55, 111, 41, 93, 7, 49, 78, 75, 100, 26, 74, 2, 60, 81, 28, 53, 69, 9, 24, 80, 99, 11, 21, 29, 77, 88, 44, 48, 104, 38, 37, 12, 23, 119, 8, 106, 65, 47, 13, 108, 68, 50, 107, 30, 117, 16, 32, 64, 61, 1, 72, 45, 112, 39, 71, 19, 113, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.3", "17 0.36", "18 0.57", "2 -0.57", "20 0.44", "22 0.57", "23 -0.14", "24 0.32", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 0.08", "35 -0.15", "36 0.08", "37 0.28", "38 0.28", "4 -0.36", "48 0.37", "5 -0.36", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.66", "8 0.58", "9 -0.71" } }, { 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 { 14, 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 { "11", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 9 11 30 cation", "5 12 13 14 15 16 rings", "5 8 9 10 11 30 rings", "6 23 25 26 27 28 29 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 38, 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 } } }