PC-Compounds ::= { { id { id cid 24900271 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 6, 33, 21, 22, 5, 9, 10, 8, 18, 32, 6, 7, 23, 8, 24, 11, 12, 25, 26, 13, 14, 27, 28, 29, 15, 30, 16, 31, 19, 34, 20, 35, 17, 36, 17, 37, 38, 39, 40, 41, 21, 42, 21, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 24, 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 }, conformers { { x { { 4213, 10, -4 }, { -53761, 10, -4 }, { -1208, 10, -4 }, { 19508, 10, -4 }, { 9253, 10, -4 }, { 14903, 10, -4 }, { 19542, 10, -4 }, { 25014, 10, -4 }, { -14441, 10, -4 }, { 2487, 10, -4 }, { 17576, 10, -4 }, { 30974, 10, -4 }, { -22778, 10, -4 }, { -19317, 10, -4 }, { 27037, 10, -4 }, { 40436, 10, -4 }, { 38468, 10, -4 }, { 29577, 10, -4 }, { -35989, 10, -4 }, { -32532, 10, -4 }, { -40867, 10, -4 }, { -58093, 10, -4 }, { 5239, 10, -4 }, { 19815, 10, -4 }, { 28021, 10, -4 }, { 34034, 10, -4 }, { 12066, 10, -4 }, { 3176, 10, -4 }, { -4966, 10, -4 }, { 8704, 10, -4 }, { 32899, 10, -4 }, { 11564, 10, -4 }, { 8063, 10, -4 }, { -19271, 10, -4 }, { -13353, 10, -4 }, { 25501, 10, -4 }, { 49326, 10, -4 }, { 4583, 10, -3 }, { 38029, 10, -4 }, { 33267, 10, -4 }, { 2518, 10, -3 }, { -42431, 10, -4 }, { -357, 10, -2 }, { -68575, 10, -4 }, { -52525, 10, -4 }, { -57772, 10, -4 } }, y { { -23068, 10, -4 }, { 3853, 10, -4 }, { 3572, 10, -4 }, { -29291, 10, -4 }, { -3053, 10, -4 }, { -14792, 10, -4 }, { 7069, 10, -4 }, { -23665, 10, -4 }, { 3642, 10, -4 }, { 10298, 10, -4 }, { 14018, 10, -4 }, { 9425, 10, -4 }, { 14402, 10, -4 }, { -7049, 10, -4 }, { 23324, 10, -4 }, { 18731, 10, -4 }, { 2568, 10, -3 }, { -36981, 10, -4 }, { 14472, 10, -4 }, { -6978, 10, -4 }, { 3784, 10, -4 }, { -7394, 10, -4 }, { -7382, 10, -4 }, { -11271, 10, -4 }, { -31879, 10, -4 }, { -17888, 10, -4 }, { 7045, 10, -4 }, { 21119, 10, -4 }, { 8382, 10, -4 }, { 12295, 10, -4 }, { 4366, 10, -4 }, { -35272, 10, -4 }, { -30065, 10, -4 }, { 22943, 10, -4 }, { -15816, 10, -4 }, { 28741, 10, -4 }, { 2059, 10, -3 }, { 32932, 10, -4 }, { -30678, 10, -4 }, { -45369, 10, -4 }, { -41062, 10, -4 }, { 22893, 10, -4 }, { -15633, 10, -4 }, { -5657, 10, -4 }, { -8267, 10, -4 }, { -16622, 10, -4 } }, z { { -16159, 10, -4 }, { 7, 10, -1 }, { -1077, 10, -3 }, { 8131, 10, -4 }, { -3162, 10, -4 }, { -11517, 10, -4 }, { 1504, 10, -4 }, { -4118, 10, -4 }, { -6296, 10, -4 }, { -23183, 10, -4 }, { 13438, 10, -4 }, { -6136, 10, -4 }, { -9345, 10, -4 }, { 1221, 10, -4 }, { 17731, 10, -4 }, { -1841, 10, -4 }, { 10093, 10, -4 }, { 15322, 10, -4 }, { -4877, 10, -4 }, { 5689, 10, -4 }, { 264, 10, -3 }, { 14637, 10, -4 }, { 6066, 10, -4 }, { -20634, 10, -4 }, { -1075, 10, -3 }, { -1836, 10, -4 }, { -27294, 10, -4 }, { -21602, 10, -4 }, { -30993, 10, -4 }, { 19474, 10, -4 }, { -15529, 10, -4 }, { 5886, 10, -4 }, { -21706, 10, -4 }, { -15067, 10, -4 }, { 3539, 10, -4 }, { 27018, 10, -4 }, { -7798, 10, -4 }, { 13431, 10, -4 }, { 1827, 10, -3 }, { 9329, 10, -4 }, { 24476, 10, -4 }, { -7258, 10, -4 }, { 1141, 10, -3 }, { 17286, 10, -4 }, { 24029, 10, -4 }, { 8746, 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 "017BF2AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844943, 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 { 40597, 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 { "10165383 225 18269282412167501604", "10366900 7 18341047518858452393", "11405975 8 18192994825320146193", "11578080 2 17897159126616902204", "12592029 89 18408882932685095282", "12633257 1 18130505224216415711", "12644460 14 18060707173474920171", "12730499 353 18271817855810295827", "12892183 10 18408609154284822217", "13533116 47 18410013204979629363", "13583140 156 18342449349071192997", "13878862 14 18198608953246073997", "14178342 30 18116998986394530235", "14252887 29 17894640248825471705", "15238133 3 16415205516545323507", "1813 80 16341198415276581038", "18785283 64 18334570244667496824", "19784866 170 18335704991632306989", "19784866 9 18341607110379446632", "20600515 1 17398388633682373798", "21065201 7 17313387756455700021", "21120745 212 17335074360804758494", "21524375 3 18128527361653372836", "22182313 1 17749659702322859663", "22224240 67 18265615566167737112", "23419403 2 17899674800873398838", "23557571 272 17313099709836395389", "23558518 356 17623274388321371980", "23559900 14 17968660402488953413", "25 1 17774722086394202068", "2637199 183 17131562733471523900", "283562 15 17407654664730423510", "298252 57 16199876197246857612", "31174 14 18338231557625634470", "427121 178 18340775947880855182", "458136 41 18409727391764059668", "474 4 17703793686218241817", "495365 180 18198886051186288853", "5104073 3 18337965485219123977", "5895379 119 16484462568225133985", "59755656 520 18058446672263384332", "633830 44 17702944871699749004", "6442390 28 18265615579469136474", "7288768 16 17554871540648361784", "7808743 9 17908982454814205632", "81228 2 17260161811456730014", "8272917 22 17846509105702199349", "9841814 1 18269558226060713898", "9999458 23 18340209691093084844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 928, 10, -2 }, { 336, 10, -2 }, { 172, 10, -2 }, { 1252, 10, -2 }, { 306, 10, -2 }, { -18, 10, -2 }, { -22, 10, -1 }, { 458, 10, -2 }, { -52, 10, -1 }, { 123, 10, -2 }, { -43, 10, -2 }, { -7, 10, -2 }, { 91, 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 { 897848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2462, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 63, 104, 45, 83, 103, 69, 64, 135, 41, 19, 59, 74, 110, 22, 18, 118, 123, 34, 121, 61, 77, 106, 139, 27, 98, 86, 134, 128, 81, 127, 115, 113, 99, 111, 140, 93, 132, 9, 94, 131, 119, 101, 129, 72, 76, 73, 75, 66, 47, 79, 50, 108, 26, 31, 65, 14, 60, 136, 17, 122, 52, 54, 46, 91, 4, 89, 35, 70, 87, 141, 130, 7, 105, 114, 126, 40, 137, 53, 71, 37, 133, 58, 33, 107, 92, 55, 10, 88, 97, 15, 109, 24, 100, 6, 36, 32, 112, 21, 28, 82, 39, 25, 29, 43, 16, 90, 116, 12, 56, 95, 102, 8, 30, 125, 117, 2, 51, 96, 67, 85, 68, 78, 48, 120, 23, 44, 20, 62, 42, 80, 57, 11, 84, 38, 5, 13, 124, 3, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "10 0.37", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "3 -0.84", "30 0.15", "31 0.15", "32 0.36", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.9", "42 0.15", "43 0.15", "5 0.51", "6 0.28", "7 -0.14", "8 0.27", "9 0.1" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 7 11 12 15 16 17 rings", "6 9 13 14 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }