PC-Compounds ::= { { id { id cid 60150478 }, 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 }, element { o, o, o, o, o, n, n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 31, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 14, 17, 15, 48, 16, 49, 32, 67, 32, 18, 19, 20, 17, 23, 24, 24, 25, 23, 33, 29, 31, 57, 27, 58, 59, 30, 33, 30, 63, 64, 15, 18, 38, 16, 39, 17, 40, 41, 42, 43, 21, 44, 45, 22, 46, 47, 26, 50, 51, 27, 52, 53, 25, 54, 30, 28, 29, 32, 55, 31, 34, 56, 35, 61, 36, 60, 37, 62, 37, 65, 66 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 15, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 7, bottom 16, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 22, bottom 32, below 55, 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 }, conformers { { x { { 13453, 10, -4 }, { -3481, 10, -4 }, { 15936, 10, -4 }, { -37732, 10, -4 }, { -33164, 10, -4 }, { -17795, 10, -4 }, { 34463, 10, -4 }, { 49101, 10, -4 }, { 48854, 10, -4 }, { -40679, 10, -4 }, { -626, 10, -3 }, { 71609, 10, -4 }, { 78084, 10, -4 }, { -368, 10, -4 }, { -1288, 10, -4 }, { 12566, 10, -4 }, { 21354, 10, -4 }, { -4181, 10, -4 }, { -27479, 10, -4 }, { -19673, 10, -4 }, { -41304, 10, -4 }, { -13719, 10, -4 }, { 46339, 10, -4 }, { 36628, 10, -4 }, { 55283, 10, -4 }, { -40966, 10, -4 }, { -15393, 10, -4 }, { -40462, 10, -4 }, { -41089, 10, -4 }, { 68351, 10, -4 }, { -4029, 10, -3 }, { -2943, 10, -3 }, { 61803, 10, -4 }, { -40134, 10, -4 }, { -39805, 10, -4 }, { -39647, 10, -4 }, { -39486, 10, -4 }, { -6187, 10, -4 }, { -9215, 10, -4 }, { 13306, 10, -4 }, { 24065, 10, -4 }, { -2828, 10, -4 }, { 3184, 10, -4 }, { -28121, 10, -4 }, { -24474, 10, -4 }, { -30285, 10, -4 }, { -15248, 10, -4 }, { -12172, 10, -4 }, { 9212, 10, -4 }, { -48201, 10, -4 }, { -45588, 10, -4 }, { -18387, 10, -4 }, { -3026, 10, -4 }, { 28807, 10, -4 }, { -13096, 10, -4 }, { -41418, 10, -4 }, { -40655, 10, -4 }, { -6877, 10, -4 }, { 336, 10, -3 }, { -40255, 10, -4 }, { 64764, 10, -4 }, { -39675, 10, -4 }, { 87511, 10, -4 }, { 75678, 10, -4 }, { -39389, 10, -4 }, { -39103, 10, -4 }, { -46816, 10, -4 } }, y { { 9853, 10, -4 }, { 23715, 10, -4 }, { 11212, 10, -4 }, { -50809, 10, -4 }, { -48645, 10, -4 }, { -9673, 10, -4 }, { 368, 10, -3 }, { -11861, 10, -4 }, { 17499, 10, -4 }, { 11984, 10, -4 }, { -49604, 10, -4 }, { 8701, 10, -4 }, { -11096, 10, -4 }, { 763, 10, -3 }, { 9806, 10, -4 }, { 5797, 10, -4 }, { 1108, 10, -3 }, { -6489, 10, -4 }, { -3869, 10, -4 }, { -24173, 10, -4 }, { -2769, 10, -4 }, { -29504, 10, -4 }, { 703, 10, -3 }, { -773, 10, -3 }, { -2729, 10, -4 }, { 578, 10, -3 }, { -44677, 10, -4 }, { 19994, 10, -4 }, { 1146, 10, -4 }, { -1635, 10, -4 }, { 23626, 10, -4 }, { -48258, 10, -4 }, { 17497, 10, -4 }, { 30147, 10, -4 }, { 36958, 10, -4 }, { 43528, 10, -4 }, { 46858, 10, -4 }, { 15087, 10, -4 }, { 4368, 10, -4 }, { -5127, 10, -4 }, { 21625, 10, -4 }, { -7637, 10, -4 }, { -13369, 10, -4 }, { -9765, 10, -4 }, { 6208, 10, -4 }, { -26813, 10, -4 }, { -29281, 10, -4 }, { 25966, 10, -4 }, { 8208, 10, -4 }, { 1798, 10, -4 }, { -12572, 10, -4 }, { -24355, 10, -4 }, { -27142, 10, -4 }, { -12596, 10, -4 }, { -49915, 10, -4 }, { -8879, 10, -4 }, { 11514, 10, -4 }, { -59768, 10, -4 }, { -47508, 10, -4 }, { 27728, 10, -4 }, { 25642, 10, -4 }, { 3956, 10, -3 }, { -10085, 10, -4 }, { -1882, 10, -3 }, { 51401, 10, -4 }, { 57315, 10, -4 }, { -52982, 10, -4 } }, z { { 15875, 10, -4 }, { -5077, 10, -4 }, { -20041, 10, -4 }, { 291, 10, -3 }, { -19195, 10, -4 }, { 12446, 10, -4 }, { 5093, 10, -4 }, { 11507, 10, -4 }, { -8761, 10, -4 }, { -18389, 10, -4 }, { -13335, 10, -4 }, { -9435, 10, -4 }, { 2344, 10, -4 }, { 12283, 10, -4 }, { -2765, 10, -4 }, { -7425, 10, -4 }, { 3867, 10, -4 }, { 16519, 10, -4 }, { 21774, 10, -4 }, { 11573, 10, -4 }, { 15338, 10, -4 }, { -1486, 10, -4 }, { -76, 10, -3 }, { 12356, 10, -4 }, { 3341, 10, -4 }, { 2921, 10, -4 }, { -2994, 10, -4 }, { 2431, 10, -4 }, { -10033, 10, -4 }, { -1306, 10, -4 }, { -11051, 10, -4 }, { -7537, 10, -4 }, { -12611, 10, -4 }, { 12195, 10, -4 }, { -15277, 10, -4 }, { 8117, 10, -4 }, { -5412, 10, -4 }, { 17797, 10, -4 }, { -7952, 10, -4 }, { -8077, 10, -4 }, { 2558, 10, -4 }, { 27368, 10, -4 }, { 12225, 10, -4 }, { 31017, 10, -4 }, { 24862, 10, -4 }, { 11587, 10, -4 }, { 20229, 10, -4 }, { -1355, 10, -4 }, { -26389, 10, -4 }, { 22554, 10, -4 }, { 12991, 10, -4 }, { -9997, 10, -4 }, { -1933, 10, -4 }, { 18019, 10, -4 }, { 6351, 10, -4 }, { -14066, 10, -4 }, { -28484, 10, -4 }, { -13872, 10, -4 }, { -1069, 10, -3 }, { 22784, 10, -4 }, { -19135, 10, -4 }, { -25807, 10, -4 }, { -1164, 10, -4 }, { 8408, 10, -4 }, { 15604, 10, -4 }, { -8357, 10, -4 }, { -87, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395D2CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733428, 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 { 117496, 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 { "10940486 97 18335143124042592060", "11445158 3 14563114527722575806", "12422481 6 17534616010780883600", "13690498 29 18267871772918756314", "13757389 114 18409736148727947620", "14675019 173 17976545237207905707", "14713325 29 18187093845218999049", "14790565 3 18042123154970589080", "14856354 85 18271809046526871909", "15021287 119 15936422125921358116", "15064981 113 18267286665065239405", "15183329 4 17822291245799677016", "15439362 3 17689997839326593185", "20775438 99 17119683760975457509", "21033648 144 18129660936619989512", "21987440 362 17681554727495217181", "23559900 14 18260548944422295208", "38695281 34 18194113024044561515", "4015057 19 16271631373899567920", "4058900 60 18197782089745410702", "5080951 261 17846212306161292479", "5265222 85 18411420596426159000", "57527358 35 15577486474178291319", "6700243 42 17767728105255295516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69225, 10, -2 }, { 1528, 10, -2 }, { 669, 10, -2 }, { 176, 10, -2 }, { 3303, 10, -2 }, { 88, 10, -1 }, { -2, 10, -2 }, { -824, 10, -2 }, { 212, 10, -2 }, { -1336, 10, -2 }, { 304, 10, -2 }, { -118, 10, -2 }, { 14, 10, -2 }, { -121, 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 { 1501483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 135, 194, 13, 97, 229, 104, 155, 193, 168, 119, 64, 161, 59, 100, 154, 132, 156, 178, 55, 164, 188, 19, 94, 24, 70, 231, 4, 138, 34, 116, 200, 182, 39, 8, 190, 159, 162, 82, 49, 205, 120, 36, 127, 81, 212, 177, 206, 185, 93, 110, 165, 136, 201, 142, 203, 183, 92, 143, 108, 73, 10, 166, 96, 175, 89, 151, 215, 26, 210, 48, 126, 111, 169, 184, 30, 72, 187, 122, 102, 112, 179, 174, 37, 105, 204, 101, 79, 74, 78, 11, 84, 191, 147, 224, 129, 47, 228, 150, 33, 146, 186, 71, 118, 195, 133, 197, 208, 42, 230, 148, 67, 2, 214, 57, 198, 225, 222, 18, 176, 170, 85, 66, 38, 218, 160, 15, 40, 172, 144, 207, 35, 86, 117, 80, 227, 180, 158, 60, 63, 131, 29, 213, 99, 23, 173, 31, 199, 44, 69, 83, 167, 232, 217, 75, 62, 114, 77, 121, 109, 76, 209, 50, 192, 103, 45, 124, 223, 130, 139, 28, 137, 43, 22, 134, 202, 196, 128, 140, 61, 21, 20, 91, 27, 141, 145, 90, 157, 181, 17, 46, 163, 220, 12, 68, 153, 52, 216, 7, 54, 58, 9, 65, 115, 88, 189, 41, 106, 219, 226, 95, 152, 14, 113, 5, 87, 51, 25, 98, 221, 211, 149, 3, 123, 16, 107, 53, 171, 56, 6, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.03", "11 -0.99", "12 -0.62", "13 -0.9", "14 0.28", "15 0.28", "16 0.28", "17 0.54", "18 0.27", "19 0.27", "2 -0.68", "20 0.27", "21 0.18", "23 0.11", "24 0.04", "25 0.23", "26 -0.18", "27 0.33", "29 -0.3", "3 -0.68", "30 0.41", "31 -0.15", "32 0.66", "33 0.47", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.65", "48 0.4", "49 0.4", "5 -0.57", "54 0.15", "56 0.15", "57 0.27", "58 0.36", "59 0.36", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.4", "65 0.15", "66 0.15", "67 0.5", "7 0.05", "8 -0.57", "9 -0.57" } }, { 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 { 11, 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 { "23", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 4 5 32 anion", "3 7 8 24 cation", "3 7 9 23 cation", "3 9 12 33 cation", "5 1 14 15 16 17 rings", "5 10 26 28 29 31 rings", "5 7 8 23 24 25 rings", "6 28 31 34 35 36 37 rings", "6 9 12 23 25 30 33 rings" } } }, count { heavy-atom 37, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }