PC-Compounds ::= { { id { id cid 11692516 }, 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, 78 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 14, 16, 23, 21, 27, 13, 15, 46, 14, 17, 18, 21, 22, 60, 27, 30, 71, 11, 12, 13, 40, 12, 41, 42, 43, 44, 14, 45, 16, 47, 48, 19, 49, 20, 21, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 25, 27, 61, 24, 29, 26, 31, 32, 62, 63, 28, 64, 65, 30, 66, 67, 33, 68, 69, 70, 34, 72, 35, 36, 34, 73, 74, 37, 75, 38, 76, 39, 77, 39, 78 }, order { single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 10, bottom 14, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 15, bottom 19, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 21, bottom 20, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 8, top 27, bottom 25, below 61, 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, 78 }, conformers { { x { { 61359, 10, -4 }, { -13776, 10, -4 }, { -28054, 10, -4 }, { 11768, 10, -4 }, { 21521, 10, -4 }, { -3089, 10, -3 }, { -12037, 10, -4 }, { 14165, 10, -4 }, { 812, 10, -4 }, { -41251, 10, -4 }, { -56072, 10, -4 }, { -48397, 10, -4 }, { -32996, 10, -4 }, { -18848, 10, -4 }, { -42285, 10, -4 }, { -38413, 10, -4 }, { 2148, 10, -4 }, { -18111, 10, -4 }, { -50331, 10, -4 }, { 614, 10, -3 }, { 10204, 10, -4 }, { 20718, 10, -4 }, { -16494, 10, -4 }, { -1009, 10, -3 }, { 35785, 10, -4 }, { -15814, 10, -4 }, { 14657, 10, -4 }, { -7376, 10, -4 }, { -10502, 10, -4 }, { -7288, 10, -4 }, { 1984, 10, -4 }, { 42181, 10, -4 }, { 1537, 10, -4 }, { 7751, 10, -4 }, { 43626, 10, -4 }, { 46571, 10, -4 }, { 4957, 10, -3 }, { 52514, 10, -4 }, { 54014, 10, -4 }, { -37141, 10, -4 }, { -61978, 10, -4 }, { -60601, 10, -4 }, { -47667, 10, -4 }, { -49151, 10, -4 }, { -37956, 10, -4 }, { -28401, 10, -4 }, { -44983, 10, -4 }, { -50937, 10, -4 }, { -3561, 10, -3 }, { 4204, 10, -4 }, { -10583, 10, -4 }, { -228, 10, -2 }, { -25617, 10, -4 }, { -47559, 10, -4 }, { -58805, 10, -4 }, { -53547, 10, -4 }, { 513, 10, -4 }, { 16815, 10, -4 }, { 428, 10, -3 }, { 12458, 10, -4 }, { 18199, 10, -4 }, { 38295, 10, -4 }, { 40409, 10, -4 }, { -16729, 10, -4 }, { -26046, 10, -4 }, { 2876, 10, -4 }, { -11696, 10, -4 }, { -14867, 10, -4 }, { -3256, 10, -4 }, { -17433, 10, -4 }, { -3987, 10, -4 }, { 7014, 10, -4 }, { 6092, 10, -4 }, { 17119, 10, -4 }, { 40264, 10, -4 }, { 45422, 10, -4 }, { 50684, 10, -4 }, { 55921, 10, -4 } }, y { { -26216, 10, -4 }, { -3542, 10, -3 }, { 19082, 10, -4 }, { -15105, 10, -4 }, { 27635, 10, -4 }, { -9575, 10, -4 }, { -22664, 10, -4 }, { -4882, 10, -4 }, { 1946, 10, -3 }, { -31711, 10, -4 }, { -31181, 10, -4 }, { -42736, 10, -4 }, { -22153, 10, -4 }, { -27543, 10, -4 }, { -409, 10, -4 }, { 1307, 10, -3 }, { -26327, 10, -4 }, { -13941, 10, -4 }, { 22627, 10, -4 }, { -29996, 10, -4 }, { -15169, 10, -4 }, { 722, 10, -3 }, { 22859, 10, -4 }, { 34467, 10, -4 }, { 621, 10, -3 }, { 42825, 10, -4 }, { 19003, 10, -4 }, { 42972, 10, -4 }, { 15302, 10, -4 }, { 29728, 10, -4 }, { 38504, 10, -4 }, { -192, 10, -3 }, { 19413, 10, -4 }, { 31035, 10, -4 }, { -15634, 10, -4 }, { 4398, 10, -4 }, { -23168, 10, -4 }, { -3138, 10, -4 }, { -16921, 10, -4 }, { -33779, 10, -4 }, { -32968, 10, -4 }, { -24296, 10, -4 }, { -43457, 10, -4 }, { -52285, 10, -4 }, { -20502, 10, -4 }, { -11391, 10, -4 }, { 1187, 10, -4 }, { -4539, 10, -4 }, { 11687, 10, -4 }, { -35274, 10, -4 }, { -7584, 10, -4 }, { -20282, 10, -4 }, { -7306, 10, -4 }, { 32316, 10, -4 }, { 18618, 10, -4 }, { 24554, 10, -4 }, { -38774, 10, -4 }, { -32404, 10, -4 }, { -22029, 10, -4 }, { -554, 10, -3 }, { 8684, 10, -4 }, { 1961, 10, -4 }, { 1617, 10, -3 }, { 53124, 10, -4 }, { 39753, 10, -4 }, { 46196, 10, -4 }, { 5058, 10, -3 }, { 6024, 10, -4 }, { 31423, 10, -4 }, { 25749, 10, -4 }, { 12099, 10, -4 }, { 47532, 10, -4 }, { 13481, 10, -4 }, { 3424, 10, -3 }, { -20608, 10, -4 }, { 15121, 10, -4 }, { -33897, 10, -4 }, { 1865, 10, -4 } }, z { { -29566, 10, -4 }, { -5821, 10, -4 }, { -5142, 10, -4 }, { -3636, 10, -4 }, { 25164, 10, -4 }, { -7529, 10, -4 }, { 13552, 10, -4 }, { 16943, 10, -4 }, { 1871, 10, -3 }, { -8487, 10, -4 }, { -721, 10, -3 }, { -1487, 10, -4 }, { -26, 10, -3 }, { 2236, 10, -4 }, { -6751, 10, -4 }, { -13093, 10, -4 }, { 15339, 10, -4 }, { 23666, 10, -4 }, { -12753, 10, -4 }, { 296, 10, -2 }, { 8593, 10, -4 }, { 12143, 10, -4 }, { -11486, 10, -4 }, { -6737, 10, -4 }, { 1399, 10, -3 }, { 4492, 10, -4 }, { 1973, 10, -3 }, { 17326, 10, -4 }, { -21641, 10, -4 }, { 2499, 10, -3 }, { -12699, 10, -4 }, { 307, 10, -3 }, { -27369, 10, -4 }, { -22951, 10, -4 }, { 4692, 10, -4 }, { -849, 10, -3 }, { -5431, 10, -4 }, { -18613, 10, -4 }, { -17083, 10, -4 }, { -18301, 10, -4 }, { -16112, 10, -4 }, { -183, 10, -4 }, { 9295, 10, -4 }, { -6545, 10, -4 }, { 9358, 10, -4 }, { -17243, 10, -4 }, { 3757, 10, -4 }, { -1203, 10, -3 }, { -236, 10, -2 }, { 9315, 10, -4 }, { 28359, 10, -4 }, { 31242, 10, -4 }, { 19369, 10, -4 }, { -17047, 10, -4 }, { -18396, 10, -4 }, { -2457, 10, -4 }, { 32959, 10, -4 }, { 30073, 10, -4 }, { 36854, 10, -4 }, { 26917, 10, -4 }, { 1559, 10, -4 }, { 23804, 10, -4 }, { 13913, 10, -4 }, { 786, 10, -4 }, { 6937, 10, -4 }, { 15172, 10, -4 }, { 23953, 10, -4 }, { -25191, 10, -4 }, { 35038, 10, -4 }, { 26059, 10, -4 }, { 13613, 10, -4 }, { -9316, 10, -4 }, { -35247, 10, -4 }, { -2741, 10, -3 }, { 13746, 10, -4 }, { -9798, 10, -4 }, { -4094, 10, -4 }, { -27642, 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 "00B269E400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1070701, 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 { 50751, 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 { "10079526 769 18190477123474283516", "11285246 1 18337116674647262678", "11513181 2 18123465252699792734", "131258 38 15122081049300548118", "14114211 68 17970915449234883403", "14279260 333 17340125551635325758", "14840074 17 17241619316279375389", "15001296 14 17967808396757428277", "15264996 44 17977666738408302255", "15840311 113 18056482988380227771", "15975801 100 17316204619484036046", "17977149 70 18336253583609992304", "18603816 31 17478919095001248798", "19311894 1 18201723916630692147", "19319366 153 17191501209642417400", "20587220 17 17058080267232970753", "20764821 26 18044066056356339721", "437795 70 18408330981668808558", "469060 322 17389135319568490993", "5081480 168 17753067260128696658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76107, 10, -2 }, { 1086, 10, -2 }, { 655, 10, -2 }, { 3, 10, 0 }, { 765, 10, -2 }, { 141, 10, -2 }, { 55, 10, -2 }, { -1084, 10, -2 }, { -81, 10, -1 }, { -643, 10, -2 }, { 4, 10, -1 }, { 208, 10, -2 }, { 95, 10, -2 }, { 155, 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 { 157812, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 25, 1, 7, 40, 21, 37, 47, 13, 24, 38, 28, 29, 9, 23, 42, 27, 39, 15, 10, 16, 22, 6, 31, 5, 17, 30, 26, 35, 32, 45, 18, 34, 3, 12, 8, 14, 36, 19, 4, 41, 20, 44, 33, 43, 11, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 -0.19", "11 -0.2", "12 -0.2", "13 0.43", "14 0.57", "15 0.27", "16 0.28", "17 0.36", "18 0.3", "2 -0.57", "21 0.57", "22 0.36", "23 0.08", "24 -0.14", "25 0.14", "26 0.14", "27 0.57", "29 -0.15", "3 -0.36", "30 0.3", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.57", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "46 0.36", "5 -0.57", "6 -0.9", "60 0.37", "68 0.15", "7 -0.66", "71 0.37", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.73", "9 -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 { 62, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 donor", "1 9 donor", "6 23 24 29 31 33 34 rings", "6 32 35 36 37 38 39 rings" } } }, count { heavy-atom 39, 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 4 } } }