PC-Compounds ::= { { id { id cid 56926785 }, 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, 72, 73, 74, 75, 76, 77 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 21, 28, 17, 23, 10, 15, 42, 12, 14, 19, 17, 18, 61, 23, 24, 68, 10, 11, 13, 38, 12, 39, 16, 40, 41, 43, 44, 45, 17, 20, 46, 21, 47, 48, 49, 50, 51, 22, 23, 52, 53, 54, 55, 56, 57, 58, 59, 60, 26, 62, 63, 25, 64, 65, 27, 66, 67, 29, 30, 28, 31, 32, 35, 69, 36, 70, 33, 71, 34, 72, 34, 73, 74, 37, 75, 37, 76, 77 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 12, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 17, bottom 20, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 23, bottom 22, below 52, parity counterclockwise, 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, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -3081, 10, -3 }, { 9566, 10, -4 }, { -4955, 10, -4 }, { 10299, 10, -4 }, { -24671, 10, -4 }, { -28685, 10, -4 }, { -1759, 10, -4 }, { 29454, 10, -4 }, { -48326, 10, -4 }, { -35608, 10, -4 }, { -53065, 10, -4 }, { -31609, 10, -4 }, { -59432, 10, -4 }, { -24371, 10, -4 }, { -13084, 10, -4 }, { -65655, 10, -4 }, { -9405, 10, -4 }, { 12757, 10, -4 }, { -29629, 10, -4 }, { -32825, 10, -4 }, { -1441, 10, -4 }, { 2019, 10, -3 }, { 17014, 10, -4 }, { 36224, 10, -4 }, { 30905, 10, -4 }, { 20168, 10, -4 }, { 32619, 10, -4 }, { 21776, 10, -4 }, { 9885, 10, -4 }, { 30434, 10, -4 }, { 45444, 10, -4 }, { 23934, 10, -4 }, { 47492, 10, -4 }, { 36751, 10, -4 }, { 9868, 10, -4 }, { 30417, 10, -4 }, { 20134, 10, -4 }, { -46453, 10, -4 }, { -37635, 10, -4 }, { -4542, 10, -3 }, { -54826, 10, -4 }, { -2767, 10, -3 }, { -6226, 10, -3 }, { -56554, 10, -4 }, { -68402, 10, -4 }, { -25392, 10, -4 }, { -9637, 10, -4 }, { -15637, 10, -4 }, { -74485, 10, -4 }, { -64633, 10, -4 }, { -67537, 10, -4 }, { 15152, 10, -4 }, { -2418, 10, -3 }, { -25307, 10, -4 }, { -40191, 10, -4 }, { -31607, 10, -4 }, { -29943, 10, -4 }, { -43452, 10, -4 }, { 1077, 10, -4 }, { -4068, 10, -4 }, { -6631, 10, -4 }, { 1637, 10, -3 }, { 30659, 10, -4 }, { 4689, 10, -3 }, { 34984, 10, -4 }, { 204, 10, -2 }, { 36229, 10, -4 }, { 34244, 10, -4 }, { 1846, 10, -4 }, { 38488, 10, -4 }, { 53936, 10, -4 }, { 15831, 10, -4 }, { 57453, 10, -4 }, { 38333, 10, -4 }, { 1866, 10, -4 }, { 38406, 10, -4 }, { 20122, 10, -4 } }, y { { -837, 10, -3 }, { 28408, 10, -4 }, { -28805, 10, -4 }, { -121, 10, -3 }, { 20008, 10, -4 }, { -7985, 10, -4 }, { -15659, 10, -4 }, { 1487, 10, -4 }, { 14184, 10, -4 }, { 12629, 10, -4 }, { 28795, 10, -4 }, { -2164, 10, -4 }, { 5408, 10, -4 }, { -22114, 10, -4 }, { 21691, 10, -4 }, { 30685, 10, -4 }, { -22507, 10, -4 }, { -14303, 10, -4 }, { -842, 10, -4 }, { -30587, 10, -4 }, { 28045, 10, -4 }, { -27483, 10, -4 }, { -3965, 10, -4 }, { 11012, 10, -4 }, { 25289, 10, -4 }, { -35655, 10, -4 }, { 3102, 10, -3 }, { 32386, 10, -4 }, { -44769, 10, -4 }, { -34113, 10, -4 }, { 34942, 10, -4 }, { 37678, 10, -4 }, { 4016, 10, -3 }, { 41527, 10, -4 }, { -52342, 10, -4 }, { -41684, 10, -4 }, { -508, 10, -2 }, { 10693, 10, -4 }, { 16745, 10, -4 }, { 35141, 10, -4 }, { 32756, 10, -4 }, { 29248, 10, -4 }, { 8732, 10, -4 }, { -5128, 10, -4 }, { 5594, 10, -4 }, { -2653, 10, -3 }, { 12093, 10, -4 }, { 27927, 10, -4 }, { 26562, 10, -4 }, { 26012, 10, -4 }, { 41367, 10, -4 }, { -9976, 10, -4 }, { -6125, 10, -4 }, { 9142, 10, -4 }, { -43, 10, -4 }, { -27615, 10, -4 }, { -41133, 10, -4 }, { -29778, 10, -4 }, { 21897, 10, -4 }, { 38215, 10, -4 }, { -11066, 10, -4 }, { -33505, 10, -4 }, { -2558, 10, -3 }, { 10513, 10, -4 }, { 768, 10, -3 }, { 25674, 10, -4 }, { 31791, 10, -4 }, { -134, 10, -3 }, { -46116, 10, -4 }, { -27025, 10, -4 }, { 33941, 10, -4 }, { 38981, 10, -4 }, { 43163, 10, -4 }, { 4562, 10, -3 }, { -59445, 10, -4 }, { -40479, 10, -4 }, { -56696, 10, -4 } }, z { { -12264, 10, -4 }, { 1929, 10, -4 }, { 24173, 10, -4 }, { 25603, 10, -4 }, { -8349, 10, -4 }, { 1084, 10, -3 }, { 5248, 10, -4 }, { 12789, 10, -4 }, { -1023, 10, -3 }, { -1847, 10, -4 }, { -11005, 10, -4 }, { -1594, 10, -4 }, { -4424, 10, -4 }, { 11301, 10, -4 }, { 379, 10, -4 }, { -19348, 10, -4 }, { 14609, 10, -4 }, { 529, 10, -3 }, { 23591, 10, -4 }, { 2078, 10, -3 }, { -7172, 10, -4 }, { 7075, 10, -4 }, { 1569, 10, -3 }, { 21419, 10, -4 }, { 20014, 10, -4 }, { -5567, 10, -4 }, { 6093, 10, -4 }, { -2821, 10, -4 }, { -7965, 10, -4 }, { -14883, 10, -4 }, { 1918, 10, -4 }, { -15597, 10, -4 }, { -10838, 10, -4 }, { -1957, 10, -3 }, { -19679, 10, -4 }, { -26597, 10, -4 }, { -28995, 10, -4 }, { -20486, 10, -4 }, { 8061, 10, -4 }, { -15584, 10, -4 }, { -929, 10, -4 }, { -11328, 10, -4 }, { 5626, 10, -4 }, { -3762, 10, -4 }, { -1069, 10, -3 }, { 1311, 10, -4 }, { 4346, 10, -4 }, { 9037, 10, -4 }, { -14384, 10, -4 }, { -29192, 10, -4 }, { -20876, 10, -4 }, { -4526, 10, -4 }, { 31456, 10, -4 }, { 22794, 10, -4 }, { 2631, 10, -3 }, { 31245, 10, -4 }, { 2008, 10, -3 }, { 18265, 10, -4 }, { -15903, 10, -4 }, { -10314, 10, -4 }, { -2385, 10, -4 }, { 15374, 10, -4 }, { 9815, 10, -4 }, { 18983, 10, -4 }, { 31785, 10, -4 }, { 23117, 10, -4 }, { 27079, 10, -4 }, { 4289, 10, -4 }, { -782, 10, -4 }, { -13144, 10, -4 }, { 8637, 10, -4 }, { -22705, 10, -4 }, { -13949, 10, -4 }, { -29508, 10, -4 }, { -21542, 10, -4 }, { -33854, 10, -4 }, { -38116, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364A24100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979489, 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 { 60897, 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 { "10653451 467 18197480854653151122", "11093857 51 18341888589450514852", "11285246 1 17185613321018371326", "11477941 20 16823063122866450916", "11513181 2 18268708484282524622", "12160290 23 17405988934805812410", "12788726 201 17327189745040532806", "14040222 75 16820200535537116109", "14114206 34 17328886299908673595", "15297060 5 18270401710541046064", "15664445 248 18118675522440735441", "15775530 1 18335153011368459299", "15968369 153 17035573397203927256", "15968369 26 18335978692560008877", "16988056 13 18195522584818451476", "20775438 99 18339342112284443343", "21987440 362 18260832622353193532", "23559900 14 18265895761724053357", "26353 1 17910123412796747010", "4066623 53 17762048844562663118", "4394409 98 18126315093441575070", "44880168 125 17550981481921173348", "5081480 168 18126587638126254667", "6608658 132 17471571504513903470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71804, 10, -2 }, { 1046, 10, -2 }, { 872, 10, -2 }, { 275, 10, -2 }, { 1493, 10, -2 }, { 518, 10, -2 }, { 19, 10, -2 }, { -1137, 10, -2 }, { -438, 10, -2 }, { -1072, 10, -2 }, { -65, 10, -1 }, { -9, 10, -1 }, { 196, 10, -2 }, { 462, 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 { 1485057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4069, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 3, 15, 17, 16, 7, 21, 10, 18, 6, 12, 13, 5, 11, 19, 14, 4, 9, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.33", "12 0.57", "14 0.36", "15 0.27", "17 0.57", "18 0.36", "19 0.3", "2 -0.36", "21 0.28", "22 0.14", "23 0.57", "24 0.3", "25 0.14", "26 -0.14", "27 -0.14", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "42 0.36", "5 -0.9", "6 -0.66", "61 0.37", "68 0.37", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "8 -0.73" } }, { 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 { 64, 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 { "12", "1 1 acceptor", "1 13 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "1 8 donor", "6 26 29 30 35 36 37 rings", "6 27 28 31 32 33 34 rings" } } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }