PC-Compounds ::= { { id { id cid 16285260 }, 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 }, element { cl, s, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 16, 11, 15, 21, 10, 13, 14, 11, 14, 27, 9, 11, 12, 24, 12, 15, 14, 25, 26, 18, 16, 17, 28, 19, 20, 29, 22, 30, 21, 31, 21, 32, 23, 33, 24, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 3625, 10, -3 }, { -24085, 10, -4 }, { 80134, 10, -4 }, { 28326, 10, -4 }, { 2149, 10, -4 }, { -2748, 10, -4 }, { -24538, 10, -4 }, { -60651, 10, -4 }, { -37522, 10, -4 }, { 19884, 10, -4 }, { -16604, 10, -4 }, { -48452, 10, -4 }, { 41156, 10, -4 }, { 5399, 10, -4 }, { -39258, 10, -4 }, { 46144, 10, -4 }, { 49336, 10, -4 }, { -46181, 10, -4 }, { 59311, 10, -4 }, { 62503, 10, -4 }, { 67491, 10, -4 }, { -57137, 10, -4 }, { -69847, 10, -4 }, { -71058, 10, -4 }, { 22805, 10, -4 }, { 20657, 10, -4 }, { 1458, 10, -4 }, { -48284, 10, -4 }, { 45629, 10, -4 }, { -36292, 10, -4 }, { 63347, 10, -4 }, { 6888, 10, -3 }, { -55776, 10, -4 }, { -78531, 10, -4 }, { -80754, 10, -4 } }, y { { -25829, 10, -4 }, { 29015, 10, -4 }, { -693, 10, -4 }, { -2079, 10, -4 }, { -7349, 10, -4 }, { 14807, 10, -4 }, { 3957, 10, -4 }, { 3629, 10, -4 }, { 7821, 10, -4 }, { 8683, 10, -4 }, { 14317, 10, -4 }, { -1424, 10, -4 }, { -1936, 10, -4 }, { 4203, 10, -4 }, { 2102, 10, -3 }, { -12335, 10, -4 }, { 8883, 10, -4 }, { -14593, 10, -4 }, { -11918, 10, -4 }, { 9302, 10, -4 }, { -11, 10, -2 }, { -23124, 10, -4 }, { -18294, 10, -4 }, { -4962, 10, -4 }, { 12476, 10, -4 }, { 16746, 10, -4 }, { 23895, 10, -4 }, { 26396, 10, -4 }, { 17021, 10, -4 }, { -18429, 10, -4 }, { -1994, 10, -3 }, { 17714, 10, -4 }, { -33516, 10, -4 }, { -24763, 10, -4 }, { -705, 10, -4 } }, z { { 7103, 10, -4 }, { 5541, 10, -4 }, { 8638, 10, -4 }, { -9539, 10, -4 }, { -7253, 10, -4 }, { -92, 10, -3 }, { -796, 10, -4 }, { 3891, 10, -4 }, { 1903, 10, -4 }, { -5515, 10, -4 }, { 802, 10, -4 }, { 991, 10, -4 }, { -4933, 10, -4 }, { -4724, 10, -4 }, { 5502, 10, -4 }, { 291, 10, -3 }, { -8192, 10, -4 }, { -2675, 10, -4 }, { 7493, 10, -4 }, { -361, 10, -3 }, { 4233, 10, -4 }, { -3414, 10, -4 }, { -503, 10, -4 }, { 3067, 10, -4 }, { 4364, 10, -4 }, { -12897, 10, -4 }, { 842, 10, -4 }, { 8067, 10, -4 }, { -14365, 10, -4 }, { -4961, 10, -4 }, { 13616, 10, -4 }, { -6159, 10, -4 }, { -6252, 10, -4 }, { -1013, 10, -4 }, { 5434, 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 "00F87E4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573489, 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 { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17775282790031871476", "10299344 5 18408324397388517070", "10595046 47 18408325462872917256", "106641 1 18272929449597865280", "10939801 23 18270118045320209950", "11315181 36 18411421718045528473", "11524674 6 16559032710095103895", "11646440 116 16272207488270772320", "11724838 91 18335138705264353972", "12166972 35 18040719198754539661", "12236239 1 18259987063129201205", "12596602 18 18272369724964326080", "12730499 353 16486979471338331366", "12838862 33 18272642434355858007", "13073987 5 18341894031163477360", "13177829 20 18343299284560169752", "13533116 47 18333449829128072586", "13631057 29 18413105065778035441", "13668630 136 16588027922208499051", "13914758 101 16732978696325129837", "13964095 4 7997970180648254100", "14211702 104 18336274465446196803", "14251732 16 18413388748310141160", "14251764 18 18408041831622027638", "14347332 77 18334574625233926109", "14394314 77 18410578353988162689", "14461889 52 18342736334759865994", "15183329 4 8358260349818841070", "15188451 53 18335417967441558492", "15338160 23 15841006464160840601", "15419008 47 17418092118001222720", "15716309 27 18410575093305793671", "15728490 51 18412542137352412430", "15927050 60 17409927359338645836", "17492 89 18194683657847761446", "1768 4 16199856367857365808", "17780758 139 17846504729969288513", "17857418 61 18334014986351714523", "18335252 114 10159702360840456835", "19377110 9 18412551980921459440", "20028762 73 18335983082586712762", "21130935 74 18341612548045615050", "21197605 99 18410013239213487890", "21223535 225 15502646067333027629", "22224240 67 16200433576674831277", "23081809 10 17749683912900928996", "23522609 53 18122940652752917865", "23559900 14 18262517138775908913", "2838139 119 7925632177128467835", "3004659 81 18113896100419674249", "32027 91 17695355767445717343", "335352 9 18413388749222718989", "34797466 226 17346606296417877180", "3663271 9 18342458097729268360", "397830 11 15912469359267150559", "4015057 19 17459201809734094165", "4325135 7 18409167714343641830", "439807 62 18408886243809624145", "5104073 3 17773886293852196610", "5283156 175 18261114071649172573", "559249 180 18410013239687286695", "57724786 102 14188992536713212962", "59682541 35 18060415854807629338", "5969126 39 17313377916332542157", "6431902 208 18334017211535560515", "67856867 119 18337114565439311517", "96874 4 18333725832005581915", "9953998 17 17703791423107495785", "999808 66 17822303435433854195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46567, 10, -2 }, { 2254, 10, -2 }, { 251, 10, -2 }, { 85, 10, -2 }, { 685, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -892, 10, -2 }, { 29, 10, -1 }, { -26, 10, -1 }, { 43, 10, -2 }, { 62, 10, -2 }, { -1, 10, -2 }, { -165, 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 { 98859, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 263, 10, 0 } } } } }, 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, 119, 90, 104, 218, 220, 110, 29, 246, 236, 166, 121, 178, 198, 72, 216, 103, 183, 117, 243, 252, 234, 245, 165, 145, 64, 176, 112, 238, 115, 227, 230, 163, 9, 99, 113, 223, 242, 135, 53, 70, 185, 118, 40, 179, 229, 204, 55, 28, 190, 173, 85, 83, 96, 175, 124, 222, 189, 52, 213, 184, 202, 177, 214, 114, 105, 187, 141, 26, 164, 89, 196, 212, 143, 254, 49, 11, 136, 7, 75, 210, 248, 168, 200, 211, 73, 74, 131, 61, 199, 161, 170, 150, 100, 249, 172, 116, 159, 71, 12, 79, 138, 154, 130, 69, 120, 140, 251, 191, 250, 128, 171, 87, 56, 209, 253, 86, 219, 194, 244, 41, 27, 152, 157, 3, 193, 91, 160, 181, 102, 65, 167, 207, 240, 14, 10, 215, 76, 155, 239, 134, 17, 97, 201, 37, 241, 16, 147, 23, 151, 146, 235, 25, 45, 144, 174, 13, 247, 58, 67, 225, 68, 15, 139, 98, 24, 149, 2, 232, 205, 108, 57, 78, 237, 186, 148, 62, 82, 84, 44, 81, 156, 5, 109, 6, 197, 192, 8, 35, 92, 47, 95, 20, 38, 18, 231, 101, 31, 111, 51, 4, 42, 228, 39, 88, 180, 226, 137, 66, 33, 203, 59, 153, 182, 43, 142, 107, 133, 60, 63, 224, 221, 48, 46, 233, 188, 162, 126, 32, 127, 54, 122, 80, 30, 22, 132, 34, 208, 21, 125, 123, 129, 206, 158, 195, 19, 169, 94, 106, 36, 217, 77, 50, 93 } } } } }, 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 -0.18", "10 0.34", "11 0.44", "12 0.36", "13 0.08", "14 0.57", "15 -0.11", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 0.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.36", "5 -0.57", "6 -0.49", "7 -0.57", "8 -0.62", "9 0.17" } }, { 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 { 6, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "5 2 7 9 11 15 rings", "6 13 16 17 19 20 21 rings", "6 8 12 18 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }