PC-Compounds ::= { { id { id cid 5460935 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 15, 16, 16, 17, 12, 34, 13, 35, 14, 36, 18, 39, 19, 42, 20, 43, 21, 22, 44, 23, 45, 13, 14, 24, 15, 25, 16, 26, 18, 27, 28, 19, 21, 29, 30, 31, 20, 32, 22, 33, 23, 37, 38, 40, 41 }, order { 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 } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 18, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 2, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 21, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 19, bottom 22, below 33, 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 }, conformers { { x { { -15641, 10, -4 }, { 152, 10, -3 }, { -35958, 10, -4 }, { -42487, 10, -4 }, { -8012, 10, -4 }, { -22746, 10, -4 }, { 30261, 10, -4 }, { 23318, 10, -4 }, { 13066, 10, -4 }, { 50861, 10, -4 }, { 15715, 10, -4 }, { -2666, 10, -3 }, { -34364, 10, -4 }, { -16131, 10, -4 }, { -24798, 10, -4 }, { -7463, 10, -4 }, { 9731, 10, -4 }, { -32238, 10, -4 }, { 22305, 10, -4 }, { 30994, 10, -4 }, { 12245, 10, -4 }, { 43135, 10, -4 }, { 13347, 10, -4 }, { -22038, 10, -4 }, { -41091, 10, -4 }, { -21284, 10, -4 }, { -19048, 10, -4 }, { -1469, 10, -4 }, { 4584, 10, -4 }, { -39156, 10, -4 }, { -37838, 10, -4 }, { 18978, 10, -4 }, { 34493, 10, -4 }, { -42651, 10, -4 }, { -36597, 10, -4 }, { -1513, 10, -4 }, { 40064, 10, -4 }, { 49578, 10, -4 }, { -16641, 10, -4 }, { 3933, 10, -4 }, { 21546, 10, -4 }, { 35719, 10, -4 }, { 20148, 10, -4 }, { 58458, 10, -4 }, { 24474, 10, -4 } }, y { { 177, 10, -3 }, { -4069, 10, -4 }, { -26429, 10, -4 }, { 1389, 10, -4 }, { -30454, 10, -4 }, { 28074, 10, -4 }, { 10411, 10, -4 }, { -18957, 10, -4 }, { 12307, 10, -4 }, { -21469, 10, -4 }, { 38588, 10, -4 }, { -15795, 10, -4 }, { -3722, 10, -4 }, { -20372, 10, -4 }, { 7141, 10, -4 }, { -872, 10, -3 }, { 6495, 10, -4 }, { 18579, 10, -4 }, { 322, 10, -4 }, { -8153, 10, -4 }, { 16205, 10, -4 }, { -14064, 10, -4 }, { 30922, 10, -4 }, { -13624, 10, -4 }, { -6979, 10, -4 }, { -24903, 10, -4 }, { 11423, 10, -4 }, { -12511, 10, -4 }, { 12467, 10, -4 }, { 23555, 10, -4 }, { 1506, 10, -3 }, { -6277, 10, -4 }, { -2152, 10, -4 }, { -23181, 10, -4 }, { 4578, 10, -4 }, { -33259, 10, -4 }, { -20944, 10, -4 }, { -6288, 10, -4 }, { 23509, 10, -4 }, { 34242, 10, -4 }, { 32515, 10, -4 }, { 6178, 10, -4 }, { -24309, 10, -4 }, { -25149, 10, -4 }, { 3609, 10, -3 } }, z { { 13528, 10, -4 }, { -1751, 10, -4 }, { -8766, 10, -4 }, { -11729, 10, -4 }, { -2409, 10, -4 }, { 15244, 10, -4 }, { 15537, 10, -4 }, { -5388, 10, -4 }, { -20107, 10, -4 }, { -2323, 10, -4 }, { -16593, 10, -4 }, { -6567, 10, -4 }, { -1187, 10, -4 }, { 3507, 10, -4 }, { 3915, 10, -4 }, { 8306, 10, -4 }, { 3074, 10, -4 }, { 10754, 10, -4 }, { 9382, 10, -4 }, { -97, 10, -4 }, { -845, 10, -3 }, { 7074, 10, -4 }, { -4955, 10, -4 }, { -16275, 10, -4 }, { 6841, 10, -4 }, { 12073, 10, -4 }, { -4399, 10, -4 }, { 16655, 10, -4 }, { 10702, 10, -4 }, { 3898, 10, -4 }, { 19482, 10, -4 }, { 17487, 10, -4 }, { -8568, 10, -4 }, { -1503, 10, -3 }, { -18778, 10, -4 }, { 4257, 10, -4 }, { 15019, 10, -4 }, { 11266, 10, -4 }, { 21282, 10, -4 }, { -502, 10, -4 }, { 2088, 10, -4 }, { 22375, 10, -4 }, { 2087, 10, -4 }, { 2506, 10, -4 }, { -20003, 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 "005353C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541785, 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 { 101606, 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 { "10382601 240 17399820201863407121", "10756046 5 18263080092475301087", "12553582 1 18113899300138876138", "12633257 1 17915743085413697448", "12788726 201 17986694747212102193", "13009979 54 18341903986555012312", "13140716 1 18340775935318083835", "13583140 156 16629941301354510466", "14181834 199 17896310505709170340", "14955137 171 18117582659253412074", "15420108 30 17622160170736377697", "15442244 35 18410857659420533792", "16945 1 18197507422518568203", "17492 89 18265893734136252419", "17980427 23 18060137630694393604", "1813 80 18040151791146621776", "18186145 218 17168973629918622623", "18981168 100 15864926489350817397", "192875 21 18413101767137813045", "20600515 1 18270973328001675028", "20715895 44 18263341669686454085", "21069387 34 18131343124626819815", "21330990 113 17906182754437430488", "23402539 116 18270111293109251035", "23419403 2 16680837823105062017", "23557571 272 17702952572681157601", "23558518 356 18337116768978606427", "23559900 14 18130493219608380386", "23598291 2 18335145314258939550", "312423 11 18263937690318218587", "394222 165 16814027267389509536", "4175511 71 18188219723208204456", "4409770 3 17756131294593790340", "6992083 37 18337397036784501057", "7164475 11 18339921649126897279", "7364860 26 18191870243641079308", "74978 22 18261116330232349051", "7615 1 18340779250747947441", "81228 2 17898014521425835112", "9709674 26 18265046027803516763", "9981440 41 17542222806026904792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 741, 10, -2 }, { 372, 10, -2 }, { 139, 10, -2 }, { 235, 10, -2 }, { 185, 10, -2 }, { -11, 10, -2 }, { -352, 10, -2 }, { 12, 10, -2 }, { 44, 10, -2 }, { -107, 10, -2 }, { -2, 10, -2 }, { 88, 10, -2 }, { -159, 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 { 817324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2371, 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 { 1, 29, 155, 3, 131, 154, 163, 95, 56, 142, 77, 145, 186, 119, 38, 200, 166, 91, 12, 178, 127, 193, 60, 88, 118, 98, 185, 47, 71, 85, 99, 48, 135, 110, 126, 120, 130, 68, 188, 76, 79, 175, 198, 78, 113, 111, 39, 52, 43, 128, 72, 16, 190, 2, 61, 49, 34, 146, 152, 134, 168, 108, 180, 89, 14, 164, 23, 70, 92, 93, 109, 156, 133, 97, 122, 192, 22, 24, 75, 162, 74, 194, 4, 9, 172, 64, 25, 124, 107, 81, 137, 182, 183, 59, 103, 37, 153, 160, 117, 32, 94, 179, 158, 40, 8, 11, 57, 21, 159, 36, 115, 191, 15, 87, 45, 173, 123, 28, 136, 165, 17, 5, 174, 10, 35, 187, 189, 19, 7, 66, 150, 13, 65, 83, 132, 106, 105, 101, 181, 69, 46, 176, 138, 149, 33, 55, 167, 161, 86, 195, 125, 73, 140, 90, 51, 157, 84, 54, 147, 53, 31, 169, 144, 67, 50, 148, 20, 30, 18, 27, 139, 42, 102, 197, 62, 177, 151, 6, 104, 41, 196, 100, 121, 114, 171, 26, 58, 80, 141, 170, 44, 82, 184, 63, 129, 143, 96, 199, 112, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "17 0.34", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.45", "22 0.28", "23 0.34", "3 -0.68", "34 0.4", "35 0.4", "36 0.4", "39 0.4", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "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 { 92, 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 { "20", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }