PC-Compounds ::= { { id { id cid 56655502 }, 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 }, element { f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 25, 23, 24, 30, 7, 10, 11, 30, 51, 52, 8, 12, 31, 9, 32, 33, 10, 34, 35, 36, 37, 13, 38, 39, 14, 15, 16, 17, 18, 40, 19, 41, 21, 42, 22, 43, 20, 20, 44, 45, 23, 46, 23, 47, 25, 26, 27, 28, 48, 29, 49, 29, 50, 30 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 31, 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 }, conformers { { x { { -5476, 10, -4 }, { -39046, 10, -4 }, { -16264, 10, -4 }, { -65211, 10, -4 }, { 43389, 10, -4 }, { -52708, 10, -4 }, { 39797, 10, -4 }, { 52424, 10, -4 }, { 62744, 10, -4 }, { 57874, 10, -4 }, { 36164, 10, -4 }, { 27586, 10, -4 }, { 2221, 10, -3 }, { 16459, 10, -4 }, { 27461, 10, -4 }, { 11234, 10, -4 }, { 20257, 10, -4 }, { 5211, 10, -4 }, { 16211, 10, -4 }, { 5086, 10, -4 }, { -1695, 10, -4 }, { 7329, 10, -4 }, { -3647, 10, -4 }, { -25798, 10, -4 }, { -37224, 10, -4 }, { -23972, 10, -4 }, { -46822, 10, -4 }, { -3357, 10, -3 }, { -44995, 10, -4 }, { -55007, 10, -4 }, { 3807, 10, -3 }, { 56005, 10, -4 }, { 51034, 10, -4 }, { 72865, 10, -4 }, { 62718, 10, -4 }, { 62019, 10, -4 }, { 60673, 10, -4 }, { 36129, 10, -4 }, { 41231, 10, -4 }, { 16402, 10, -4 }, { 36026, 10, -4 }, { 12607, 10, -4 }, { 2871, 10, -3 }, { 1611, 10, -3 }, { -3666, 10, -4 }, { -10042, 10, -4 }, { 587, 10, -3 }, { -15234, 10, -4 }, { -55638, 10, -4 }, { -31517, 10, -4 }, { -44687, 10, -4 }, { -59513, 10, -4 } }, y { { -2629, 10, -3 }, { 30385, 10, -4 }, { 22791, 10, -4 }, { -11941, 10, -4 }, { 567, 10, -3 }, { -28503, 10, -4 }, { -7879, 10, -4 }, { -16337, 10, -4 }, { -6574, 10, -4 }, { 6899, 10, -4 }, { 16234, 10, -4 }, { -13401, 10, -4 }, { 17972, 10, -4 }, { -17382, 10, -4 }, { -1451, 10, -3 }, { 16498, 10, -4 }, { 21063, 10, -4 }, { -2247, 10, -3 }, { -19596, 10, -4 }, { -23576, 10, -4 }, { 18116, 10, -4 }, { 22683, 10, -4 }, { 21209, 10, -4 }, { 13446, 10, -4 }, { 17476, 10, -4 }, { -4, 10, -4 }, { 8055, 10, -4 }, { -9425, 10, -4 }, { -5395, 10, -4 }, { -15217, 10, -4 }, { -7851, 10, -4 }, { -20403, 10, -4 }, { -24788, 10, -4 }, { -8894, 10, -4 }, { -6866, 10, -4 }, { 15099, 10, -4 }, { 8335, 10, -4 }, { 14653, 10, -4 }, { 25865, 10, -4 }, { -16588, 10, -4 }, { -11455, 10, -4 }, { 14119, 10, -4 }, { 22292, 10, -4 }, { -20452, 10, -4 }, { -27553, 10, -4 }, { 1708, 10, -3 }, { 25092, 10, -4 }, { -3194, 10, -4 }, { 11444, 10, -4 }, { -19669, 10, -4 }, { -32033, 10, -4 }, { -35563, 10, -4 } }, z { { -8826, 10, -4 }, { -3667, 10, -4 }, { 10035, 10, -4 }, { -11208, 10, -4 }, { -3194, 10, -4 }, { -145, 10, -3 }, { -7838, 10, -4 }, { -536, 10, -3 }, { 103, 10, -4 }, { -4838, 10, -4 }, { -10163, 10, -4 }, { -79, 10, -3 }, { -4785, 10, -4 }, { -8203, 10, -4 }, { 13114, 10, -4 }, { -13266, 10, -4 }, { 8677, 10, -4 }, { -171, 10, -3 }, { 19607, 10, -4 }, { 12194, 10, -4 }, { -8283, 10, -4 }, { 13658, 10, -4 }, { 5178, 10, -4 }, { 6353, 10, -4 }, { -559, 10, -4 }, { 9564, 10, -4 }, { -426, 10, -3 }, { 5865, 10, -4 }, { -1047, 10, -4 }, { -49, 10, -2 }, { -18696, 10, -4 }, { -14903, 10, -4 }, { 1464, 10, -4 }, { -3339, 10, -4 }, { 1107, 10, -3 }, { 1108, 10, -4 }, { -15352, 10, -4 }, { -21028, 10, -4 }, { -8613, 10, -4 }, { -19039, 10, -4 }, { 19064, 10, -4 }, { -2378, 10, -3 }, { 15397, 10, -4 }, { 30433, 10, -4 }, { 17245, 10, -4 }, { -15161, 10, -4 }, { 24152, 10, -4 }, { 15153, 10, -4 }, { -9635, 10, -4 }, { 8728, 10, -4 }, { 3606, 10, -4 }, { -4084, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03607E8E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874371, 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 { "10675989 125 16180711976200687807", "108634 29 18337688476639577006", "11007060 377 18263660592361932544", "11513181 2 18127697032426923759", "11578080 2 17097194057808935391", "11796584 16 18269557152255735949", "12467345 10 18413389855905282199", "12788726 201 17769650906533145993", "13402501 40 18409732867351450839", "14117953 113 17543902408879998335", "14787075 74 18411424994889128496", "14931854 50 18407762538230234319", "15001296 14 18267016335586677079", "15297060 5 17917153792965557963", "16114785 44 15830547162059935680", "17492 54 18187378648642246100", "17909252 39 18273217529422193043", "18336668 15 18335422382688986196", "18681886 176 18413666916188264968", "20028762 73 18340486656676342686", "20511986 3 18115578245477455509", "20691752 17 17385725755580565289", "208703 8 18058718247583695023", "20905425 154 18411986896817593711", "21857420 4 15187066683022041903", "22393880 68 18409163277584565165", "23559900 14 17911517593134494271", "3004659 81 18335696157332718561", "392239 28 18271531892914767992", "404807 78 16879642702942231987", "4280585 95 17548143229719307998", "437795 51 17774434010417008272", "439807 62 18336550512480621887", "463206 1 18268430316646987075", "484989 97 18117569628444721867", "508706 21 18186806889505237523", "6669772 16 17770772713362210776", "6823239 73 18201707453641193227", "9896288 288 17413876427907708832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58114, 10, -2 }, { 1293, 10, -2 }, { 351, 10, -2 }, { 13, 10, -1 }, { 52, 10, -1 }, { 6, 10, -2 }, { -33, 10, -2 }, { -423, 10, -2 }, { 382, 10, -2 }, { 133, 10, -2 }, { -28, 10, -2 }, { -32, 10, -2 }, { -12, 10, -2 }, { -84, 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 { 1272838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 234, 144, 235, 65, 160, 182, 167, 148, 57, 154, 40, 205, 207, 208, 115, 163, 159, 169, 206, 142, 209, 220, 5, 89, 186, 212, 227, 131, 109, 99, 20, 155, 71, 26, 158, 204, 85, 226, 124, 38, 146, 75, 13, 63, 153, 29, 181, 82, 133, 139, 15, 50, 101, 104, 117, 32, 37, 19, 84, 203, 214, 216, 135, 215, 141, 108, 122, 59, 12, 74, 24, 179, 18, 87, 217, 170, 113, 25, 43, 31, 180, 225, 157, 2, 33, 136, 47, 70, 164, 230, 23, 143, 176, 21, 102, 185, 198, 34, 118, 174, 192, 69, 30, 110, 97, 91, 162, 106, 76, 3, 96, 46, 39, 221, 95, 151, 189, 51, 4, 103, 121, 165, 83, 129, 119, 178, 201, 199, 14, 60, 191, 187, 94, 27, 8, 67, 138, 16, 195, 80, 213, 79, 58, 161, 62, 28, 150, 222, 173, 200, 88, 45, 35, 93, 228, 202, 107, 224, 219, 6, 56, 111, 149, 53, 11, 68, 116, 132, 223, 172, 188, 78, 231, 7, 81, 175, 168, 183, 140, 36, 105, 77, 126, 48, 232, 98, 194, 156, 92, 130, 22, 166, 54, 137, 127, 44, 17, 114, 42, 134, 10, 152, 61, 66, 236, 49, 72, 86, 229, 197, 55, 125, 190, 233, 9, 196, 64, 52, 218, 171, 120, 210, 177, 41, 211, 112, 193, 123, 90, 73, 100, 145, 147, 184, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 0.27", "11 0.41", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.17", "30 0.54", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.37", "52 0.37", "6 -0.8", "7 0.41" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 7 8 9 10 rings", "6 12 14 15 18 19 20 rings", "6 13 16 17 21 22 23 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }