PC-Compounds ::= { { id { id cid 70680272 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 12, value -1 }, { aid 13, value -1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 9, 12, 13, 14, 17, 20, 20, 25, 22, 26, 18, 49, 23, 50, 24, 51, 26, 52, 28, 27, 53, 29, 21, 41, 42, 43, 19, 29, 46, 18, 22, 31, 21, 32, 20, 23, 33, 34, 26, 35, 27, 36, 24, 37, 25, 38, 28, 39, 40, 44, 45, 47, 48, 30, 54, 55, 56 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 18, bottom 22, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 21, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 16, top 20, bottom 23, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 19, bottom 3, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 15, top 26, bottom 18, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 4, top 17, bottom 27, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 24, bottom 19, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 7, top 23, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 24, bottom 28, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 8, bottom 21, below 40, parity any, 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 }, conformers { { x { { 4514, 10, -3 }, { -13116, 10, -4 }, { 9964, 10, -4 }, { -25429, 10, -4 }, { 3128, 10, -4 }, { 7386, 10, -4 }, { 3145, 10, -3 }, { -36247, 10, -4 }, { 32654, 10, -4 }, { -38837, 10, -4 }, { -30071, 10, -4 }, { 40494, 10, -4 }, { 46201, 10, -4 }, { 57175, 10, -4 }, { -11248, 10, -4 }, { -16498, 10, -4 }, { -12374, 10, -4 }, { -10123, 10, -4 }, { -4089, 10, -4 }, { -2667, 10, -4 }, { -11622, 10, -4 }, { -25295, 10, -4 }, { 7785, 10, -4 }, { 21125, 10, -4 }, { 20976, 10, -4 }, { -24604, 10, -4 }, { -26805, 10, -4 }, { 33659, 10, -4 }, { -28423, 10, -4 }, { -39688, 10, -4 }, { -4001, 10, -4 }, { -17024, 10, -4 }, { -4528, 10, -4 }, { -3632, 10, -4 }, { -3014, 10, -4 }, { -34061, 10, -4 }, { 7027, 10, -4 }, { 23107, 10, -4 }, { 1997, 10, -3 }, { -24275, 10, -4 }, { -11752, 10, -4 }, { -19096, 10, -4 }, { -2548, 10, -4 }, { -18556, 10, -4 }, { -2727, 10, -3 }, { -16494, 10, -4 }, { 42518, 10, -4 }, { 34717, 10, -4 }, { 9376, 10, -4 }, { 8108, 10, -4 }, { 30024, 10, -4 }, { -4297, 10, -3 }, { -39588, 10, -4 }, { -4084, 10, -3 }, { -49022, 10, -4 }, { -37572, 10, -4 } }, y { { 18028, 10, -4 }, { -3671, 10, -4 }, { -6108, 10, -4 }, { 27259, 10, -4 }, { 16654, 10, -4 }, { -46802, 10, -4 }, { -3522, 10, -3 }, { 35353, 10, -4 }, { 7447, 10, -4 }, { 9169, 10, -4 }, { -24601, 10, -4 }, { 3072, 10, -3 }, { 1942, 10, -3 }, { 11322, 10, -4 }, { 42446, 10, -4 }, { -31775, 10, -4 }, { 986, 10, -3 }, { 1902, 10, -3 }, { -25895, 10, -4 }, { -11577, 10, -4 }, { 33629, 10, -4 }, { 1343, 10, -3 }, { -34572, 10, -4 }, { -27585, 10, -4 }, { -13313, 10, -4 }, { 36101, 10, -4 }, { 5305, 10, -4 }, { -5613, 10, -4 }, { -30587, 10, -4 }, { -37845, 10, -4 }, { 11364, 10, -4 }, { 16419, 10, -4 }, { -25586, 10, -4 }, { -11432, 10, -4 }, { 36557, 10, -4 }, { 11403, 10, -4 }, { -37283, 10, -4 }, { -27502, 10, -4 }, { -1334, 10, -3 }, { 46278, 10, -4 }, { 5238, 10, -3 }, { 4054, 10, -3 }, { 41144, 10, -4 }, { 7334, 10, -4 }, { -5428, 10, -4 }, { -36502, 10, -4 }, { -1056, 10, -3 }, { -4795, 10, -4 }, { 18962, 10, -4 }, { -44647, 10, -4 }, { -34978, 10, -4 }, { 41106, 10, -4 }, { 3909, 10, -4 }, { -34128, 10, -4 }, { -36157, 10, -4 }, { -48571, 10, -4 } }, z { { 3223, 10, -4 }, { -3718, 10, -4 }, { -1812, 10, -4 }, { 11821, 10, -4 }, { -16143, 10, -4 }, { -6441, 10, -4 }, { 4393, 10, -4 }, { -7604, 10, -4 }, { 5588, 10, -4 }, { 27357, 10, -4 }, { -16232, 10, -4 }, { 10304, 10, -4 }, { -11934, 10, -4 }, { 9783, 10, -4 }, { -19097, 10, -4 }, { 1264, 10, -4 }, { 717, 10, -4 }, { -11365, 10, -4 }, { -334, 10, -3 }, { 1937, 10, -4 }, { -7121, 10, -4 }, { 8145, 10, -4 }, { 941, 10, -4 }, { -1785, 10, -4 }, { 3749, 10, -4 }, { 595, 10, -4 }, { 20977, 10, -4 }, { 21, 10, -3 }, { -5635, 10, -4 }, { 1222, 10, -4 }, { 7699, 10, -4 }, { -19477, 10, -4 }, { -14314, 10, -4 }, { 1288, 10, -3 }, { -982, 10, -4 }, { 1848, 10, -4 }, { 11545, 10, -4 }, { -12571, 10, -4 }, { 14688, 10, -4 }, { 4666, 10, -4 }, { -16468, 10, -4 }, { -25472, 10, -4 }, { -24432, 10, -4 }, { 27888, 10, -4 }, { 1892, 10, -3 }, { 10259, 10, -4 }, { 4307, 10, -4 }, { -10659, 10, -4 }, { -9058, 10, -4 }, { -15896, 10, -4 }, { 14009, 10, -4 }, { -3577, 10, -4 }, { 35501, 10, -4 }, { 11444, 10, -4 }, { -4218, 10, -4 }, { 1447, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367ED000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766143, 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 { 116893, 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 { "10006869 2 18339346578354501022", "10165383 225 18270419229881133032", "10366900 7 17469052059644840373", "10670039 82 18265343979208159444", "10871710 139 18266468778669340102", "10930396 42 17405664514603726384", "1100329 8 18051404077218685362", "11582403 64 16376317873129603925", "12788726 201 18191290779559562778", "13004483 165 18048863389066186616", "13140716 1 18411140190986339682", "1361 2 18192981635375795421", "13911987 19 17974563907989056894", "140371 6 17907028626640172758", "14955137 171 17760088810177627610", "151778 21 18267313036602630576", "19930381 70 17474661755032376765", "20600515 1 17766004182739642046", "22113638 7 17690839381895527598", "23558518 356 18334009454582225578", "23559900 14 17465399524919822133", "283562 15 18339632468604739946", "350125 39 18411980261178121642", "469060 322 18264210381801725835", "5252454 2 18342751693230620152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53497, 10, -2 }, { 805, 10, -2 }, { 696, 10, -2 }, { 15, 10, -1 }, { 934, 10, -2 }, { 135, 10, -2 }, { -44, 10, -2 }, { -269, 10, -2 }, { -237, 10, -2 }, { -387, 10, -2 }, { 194, 10, -2 }, { -128, 10, -2 }, { -118, 10, -2 }, { -37, 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 { 1077345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 313, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 127, 51, 43, 15, 171, 157, 150, 70, 114, 34, 92, 52, 148, 132, 149, 103, 81, 4, 163, 40, 131, 112, 41, 24, 165, 108, 59, 137, 79, 121, 55, 22, 6, 142, 135, 153, 110, 167, 86, 97, 143, 33, 118, 147, 94, 116, 117, 47, 128, 160, 164, 101, 23, 155, 96, 30, 146, 154, 159, 72, 161, 31, 83, 87, 158, 88, 57, 166, 151, 75, 95, 65, 78, 12, 107, 66, 102, 35, 115, 122, 58, 77, 25, 85, 20, 53, 99, 162, 61, 76, 152, 139, 144, 67, 26, 145, 113, 109, 80, 136, 140, 90, 38, 74, 48, 17, 98, 44, 50, 104, 62, 170, 73, 91, 45, 123, 168, 141, 64, 3, 111, 89, 18, 119, 138, 42, 100, 84, 8, 106, 46, 126, 14, 29, 134, 169, 130, 129, 60, 68, 69, 82, 27, 10, 105, 49, 54, 2, 124, 56, 37, 5, 63, 11, 21, 39, 93, 7, 156, 28, 133, 32, 36, 9, 13, 71, 120, 125, 16, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.37", "10 -0.68", "11 -0.57", "12 -1.03", "13 -1.03", "14 -1.03", "15 -0.85", "16 -0.73", "17 0.28", "18 0.28", "19 0.3", "2 -0.56", "20 0.56", "21 0.5", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.56", "27 0.28", "28 0.28", "29 0.57", "3 -0.56", "30 0.06", "4 -0.56", "41 0.45", "42 0.45", "43 0.45", "46 0.37", "49 0.4", "5 -0.68", "50 0.4", "51 0.4", "52 0.4", "53 0.4", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.55" } }, { 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 { 104, 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 { "23", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 cation", "1 15 donor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "4 1 12 13 14 anion", "6 3 19 20 23 24 25 rings", "6 4 17 18 21 22 26 rings" } } }, count { heavy-atom 30, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }