PC-Compounds ::= { { id { id cid 71160 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18 }, aid2 { 10, 18, 17, 18, 10, 17, 6, 7, 10, 19, 8, 20, 21, 9, 22, 23, 12, 24, 25, 13, 26, 27, 14, 15, 16, 17, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { 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, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -5689, 10, -4 }, { 15638, 10, -4 }, { -12731, 10, -4 }, { 22995, 10, -4 }, { -23376, 10, -4 }, { -20978, 10, -4 }, { -37868, 10, -4 }, { -7187, 10, -4 }, { -41192, 10, -4 }, { -13436, 10, -4 }, { 36164, 10, -4 }, { -5413, 10, -4 }, { -55767, 10, -4 }, { 4346, 10, -3 }, { 45955, 10, -4 }, { 30987, 10, -4 }, { 24364, 10, -4 }, { 4077, 10, -4 }, { -21878, 10, -4 }, { -28691, 10, -4 }, { -22022, 10, -4 }, { -44752, 10, -4 }, { -39627, 10, -4 }, { -5896, 10, -4 }, { 685, 10, -4 }, { -39182, 10, -4 }, { -34848, 10, -4 }, { 4504, 10, -4 }, { -12893, 10, -4 }, { -6365, 10, -4 }, { -62449, 10, -4 }, { -57934, 10, -4 }, { -58048, 10, -4 }, { 37006, 10, -4 }, { 46711, 10, -4 }, { 52323, 10, -4 }, { 41105, 10, -4 }, { 4977, 10, -3 }, { 5455, 10, -3 }, { 24153, 10, -4 }, { 25521, 10, -4 }, { 39246, 10, -4 }, { 38, 10, -4 }, { 6724, 10, -4 } }, y { { 10418, 10, -4 }, { 1174, 10, -3 }, { 4323, 10, -4 }, { 11259, 10, -4 }, { -5396, 10, -4 }, { -20208, 10, -4 }, { -1321, 10, -4 }, { -25149, 10, -4 }, { 12877, 10, -4 }, { 3564, 10, -4 }, { 423, 10, -4 }, { -39981, 10, -4 }, { 16324, 10, -4 }, { 8901, 10, -4 }, { -2977, 10, -4 }, { -1241, 10, -3 }, { 8373, 10, -4 }, { 19238, 10, -4 }, { -418, 10, -3 }, { -26326, 10, -4 }, { -2174, 10, -3 }, { -8367, 10, -4 }, { -2053, 10, -4 }, { -23379, 10, -4 }, { -19584, 10, -4 }, { 13809, 10, -4 }, { 20178, 10, -4 }, { -43298, 10, -4 }, { -45932, 10, -4 }, { -42049, 10, -4 }, { 9467, 10, -4 }, { 26495, 10, -4 }, { 15766, 10, -4 }, { 11176, 10, -4 }, { 18474, 10, -4 }, { 3715, 10, -4 }, { -9031, 10, -4 }, { 6091, 10, -4 }, { -8641, 10, -4 }, { -1027, 10, -3 }, { -18584, 10, -4 }, { -18422, 10, -4 }, { 2448, 10, -3 }, { 26871, 10, -4 } }, z { { -445, 10, -3 }, { 5358, 10, -4 }, { 16634, 10, -4 }, { -16429, 10, -4 }, { -2798, 10, -4 }, { 644, 10, -4 }, { 431, 10, -4 }, { -3835, 10, -4 }, { -4262, 10, -4 }, { 4426, 10, -4 }, { 1078, 10, -4 }, { -975, 10, -4 }, { -1617, 10, -4 }, { 11622, 10, -4 }, { -10238, 10, -4 }, { 7714, 10, -4 }, { -4602, 10, -4 }, { 1298, 10, -4 }, { -13614, 10, -4 }, { -4202, 10, -4 }, { 11461, 10, -4 }, { -4403, 10, -4 }, { 11239, 10, -4 }, { -14575, 10, -4 }, { 1357, 10, -4 }, { -14997, 10, -4 }, { 884, 10, -4 }, { -4207, 10, -4 }, { -631, 10, -3 }, { 9732, 10, -4 }, { -6923, 10, -4 }, { -5029, 10, -4 }, { 9075, 10, -4 }, { 20182, 10, -4 }, { 7388, 10, -4 }, { 15447, 10, -4 }, { -17983, 10, -4 }, { -15073, 10, -4 }, { -6483, 10, -4 }, { 16008, 10, -4 }, { 498, 10, -4 }, { 11677, 10, -4 }, { 10033, 10, -4 }, { -6106, 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 "000115F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 217276, 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 { 30449, 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 16487262088359740824", "107951 10 17676216757751534003", "11045977 3 17988352780734602592", "11370993 70 18342451551893303034", "12011746 2 18201727210875902302", "12346177 29 18130784620328390879", "12500047 106 18340761654008226008", "12592029 89 18336550413411420859", "12670545 2 18333734580853444190", "12788726 201 18059579031532437232", "13533116 47 17845936212952352158", "13544592 145 18272371953772907324", "14115302 16 18409736187677980796", "14178342 30 17977368766224570472", "14251751 93 18337104661898438603", "15099037 51 18410012122115133613", "15375358 24 17988639726834912024", "16752209 62 18341899523983992217", "17834072 14 18059852895826754448", "17859628 97 18335698308557965827", "20645476 183 18188499080539139687", "212916 134 18270945895728914769", "21486144 27 14924508683602508948", "21652331 79 8574714589687365646", "21665056 4 18337668732595737647", "232386 152 18269278035616347918", "23402539 116 18273206492116105181", "23557571 272 18057321902170622546", "23559900 14 18059855091024645264", "23598291 2 17678180592697199775", "3084891 72 18413107238968423881", "3084891 8 18192429667505731941", "34934 24 18334570265841698528", "5385378 56 18195534697296119569", "58051976 100 18186805806999503005", "6138700 20 18268150864004157366", "74978 22 18267306610803813857", "81228 2 17488207939933957768", "9709674 26 18128815446379237958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 953, 10, -2 }, { 301, 10, -2 }, { 108, 10, -2 }, { 175, 10, -2 }, { 393, 10, -2 }, { 3, 10, -2 }, { -462, 10, -2 }, { -54, 10, -2 }, { 157, 10, -2 }, { -16, 10, -2 }, { -83, 10, -2 }, { -24, 10, -2 }, { 9, 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 { 659231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 171, 183, 145, 151, 64, 44, 150, 54, 175, 82, 134, 207, 152, 211, 156, 191, 197, 184, 127, 174, 215, 56, 91, 196, 104, 57, 179, 186, 140, 89, 142, 206, 39, 212, 157, 190, 136, 23, 80, 61, 139, 163, 30, 81, 13, 21, 148, 216, 25, 78, 119, 172, 99, 161, 94, 73, 49, 126, 176, 208, 121, 85, 24, 178, 159, 129, 167, 201, 42, 92, 131, 115, 182, 143, 107, 195, 58, 187, 88, 12, 192, 83, 180, 38, 15, 79, 27, 188, 63, 214, 166, 48, 128, 69, 18, 123, 113, 202, 132, 138, 59, 109, 204, 66, 112, 122, 10, 130, 96, 118, 170, 181, 146, 203, 147, 26, 51, 154, 141, 199, 137, 22, 70, 135, 102, 116, 100, 95, 158, 103, 185, 7, 19, 77, 124, 40, 177, 87, 155, 50, 35, 97, 55, 67, 41, 68, 75, 108, 65, 3, 194, 60, 47, 14, 86, 173, 106, 205, 16, 110, 125, 36, 120, 4, 144, 117, 46, 11, 209, 53, 33, 43, 31, 168, 210, 193, 189, 84, 169, 160, 2, 32, 76, 62, 114, 93, 101, 17, 133, 149, 165, 6, 198, 29, 213, 71, 162, 20, 5, 37, 153, 105, 34, 74, 90, 9, 45, 111, 98, 72, 28, 200, 8, 164 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.43", "10 0.66", "11 0.06", "17 0.66", "18 0.56", "2 -0.43", "3 -0.57", "4 -0.57", "5 0.06" } }, { 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 { 1, 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 { "6", "1 12 hydrophobe", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "4 11 14 15 16 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }