PC-Compounds ::= { { id { id cid 44142269 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 18, 26, 19, 27, 25, 56, 7, 8, 12, 6, 7, 9, 8, 10, 11, 13, 16, 17, 14, 34, 20, 21, 22, 23, 15, 35, 15, 25, 36, 18, 37, 24, 38, 19, 24, 28, 39, 29, 40, 30, 41, 31, 42, 43, 44, 45, 27, 46, 47, 48, 49, 32, 50, 32, 51, 33, 52, 33, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 43483, 10, -4 }, { 57283, 10, -4 }, { -56, 10, -2 }, { -19573, 10, -4 }, { 1743, 10, -4 }, { -618, 10, -3 }, { -6774, 10, -4 }, { -19512, 10, -4 }, { 16019, 10, -4 }, { -328, 10, -3 }, { -3662, 10, -4 }, { -31116, 10, -4 }, { -30131, 10, -4 }, { -13802, 10, -4 }, { -27013, 10, -4 }, { 23143, 10, -4 }, { 22743, 10, -4 }, { 37019, 10, -4 }, { 43721, 10, -4 }, { 2992, 10, -4 }, { -733, 10, -3 }, { -39528, 10, -4 }, { -34181, 10, -4 }, { 36604, 10, -4 }, { -10811, 10, -4 }, { 57572, 10, -4 }, { 62972, 10, -4 }, { 598, 10, -3 }, { -4342, 10, -4 }, { -5101, 10, -3 }, { -45663, 10, -4 }, { 2316, 10, -4 }, { -54078, 10, -4 }, { 7001, 10, -4 }, { -40479, 10, -4 }, { -35142, 10, -4 }, { 18062, 10, -4 }, { 17341, 10, -4 }, { 5849, 10, -4 }, { -12359, 10, -4 }, { -3725, 10, -3 }, { -27881, 10, -4 }, { 4175, 10, -3 }, { -3437, 10, -4 }, { -19786, 10, -4 }, { 62302, 10, -4 }, { 59438, 10, -4 }, { 73831, 10, -4 }, { 60733, 10, -4 }, { 11144, 10, -4 }, { -7163, 10, -4 }, { -57546, 10, -4 }, { -48073, 10, -4 }, { 4647, 10, -4 }, { -63018, 10, -4 }, { -3672, 10, -4 } }, y { { 8677, 10, -4 }, { -1519, 10, -4 }, { -59909, 10, -4 }, { -379, 10, -4 }, { -6367, 10, -4 }, { -18181, 10, -4 }, { 4412, 10, -4 }, { -14144, 10, -4 }, { -5125, 10, -4 }, { -31965, 10, -4 }, { 18594, 10, -4 }, { 7511, 10, -4 }, { -23239, 10, -4 }, { -41176, 10, -4 }, { -36856, 10, -4 }, { 1312, 10, -4 }, { -10399, 10, -4 }, { 2436, 10, -4 }, { -2604, 10, -4 }, { 24271, 10, -4 }, { 26541, 10, -4 }, { 6293, 10, -4 }, { 16598, 10, -4 }, { -9161, 10, -4 }, { -55793, 10, -4 }, { 6236, 10, -4 }, { 8157, 10, -4 }, { 37897, 10, -4 }, { 40167, 10, -4 }, { 14161, 10, -4 }, { 24466, 10, -4 }, { 45844, 10, -4 }, { 23245, 10, -4 }, { -35407, 10, -4 }, { -20057, 10, -4 }, { -44068, 10, -4 }, { 5288, 10, -4 }, { -15435, 10, -4 }, { 18279, 10, -4 }, { 22309, 10, -4 }, { -626, 10, -4 }, { 17585, 10, -4 }, { -1321, 10, -3 }, { -57969, 10, -4 }, { -61691, 10, -4 }, { 133, 10, -2 }, { -3924, 10, -4 }, { 6797, 10, -4 }, { 18182, 10, -4 }, { 42321, 10, -4 }, { 46348, 10, -4 }, { 13235, 10, -4 }, { 31512, 10, -4 }, { 56451, 10, -4 }, { 29369, 10, -4 }, { -69415, 10, -4 } }, z { { -16429, 10, -4 }, { 6736, 10, -4 }, { -10557, 10, -4 }, { 581, 10, -4 }, { 2158, 10, -4 }, { 178, 10, -3 }, { 1404, 10, -4 }, { 79, 10, -3 }, { 3118, 10, -4 }, { 2183, 10, -4 }, { 1408, 10, -4 }, { -343, 10, -4 }, { 185, 10, -4 }, { 1587, 10, -4 }, { 604, 10, -4 }, { -7002, 10, -4 }, { 14146, 10, -4 }, { -6081, 10, -4 }, { 5093, 10, -4 }, { 12274, 10, -4 }, { -9453, 10, -4 }, { -11402, 10, -4 }, { 9787, 10, -4 }, { 15141, 10, -4 }, { 2015, 10, -4 }, { -16166, 10, -4 }, { -2128, 10, -4 }, { 12279, 10, -4 }, { -9449, 10, -4 }, { -12331, 10, -4 }, { 8857, 10, -4 }, { 1416, 10, -4 }, { -22, 10, -2 }, { 2924, 10, -4 }, { -474, 10, -4 }, { 153, 10, -4 }, { -15762, 10, -4 }, { 2213, 10, -3 }, { 20885, 10, -4 }, { -18114, 10, -4 }, { -19474, 10, -4 }, { 1859, 10, -3 }, { 23811, 10, -4 }, { 9822, 10, -4 }, { 417, 10, -3 }, { -23059, 10, -4 }, { -1986, 10, -3 }, { -2014, 10, -4 }, { 1726, 10, -4 }, { 20747, 10, -4 }, { -17922, 10, -4 }, { -20956, 10, -4 }, { 16762, 10, -4 }, { 1417, 10, -4 }, { -2922, 10, -4 }, { -9869, 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 "02A18EBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1208258, 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 { 55958, 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 { "10010297 198 17692276048714801609", "10190108 129 17476119776507823881", "102385 1 17906733953213254013", "10290309 65 18192149300376921228", "10675989 125 18050006593238178263", "10906281 52 18271257031491691549", "10940486 97 18263646332379186517", "1100329 8 18410576218756601953", "11445158 3 17895773875948465717", "11578080 2 17318975671715562348", "12058002 1 17415595118515183257", "12788726 201 18339642209733303928", "13140716 1 18408878534053177705", "13690498 29 17977961390334296078", "13757389 114 18412272747833157958", "13911987 19 18262792969970381789", "14068700 675 18198612423499975831", "14114211 80 18341058428069862705", "14790565 3 18266744588711658321", "14840074 17 18042137487155214428", "15297060 5 18271532996125101632", "17492 54 18334571313808820517", "19319366 153 17677041356943446130", "19958102 18 18267594516158853134", "20101258 96 17974302202403866058", "20511986 3 17821996628143730576", "20600515 1 18270698513971127756", "20642791 239 18262529185901113904", "20775438 99 17476877666236468407", "20905425 154 17692540317566798605", "22311459 1 18266459991526020347", "22899556 105 17399541390436372070", "23559900 14 17907853251512522842", "23569917 315 18339637833489151103", "255183 451 17404875133527008318", "283562 15 18198340645889915704", "3178227 256 18337123306678460257", "350125 39 18336553828184656121", "3504750 166 18263059095535946674", "484989 97 18264762346342198591", "5171179 24 17981045524681728488", "5486654 2 18410294666454597228", "6700243 42 17695667239186004702", "70251023 43 17474947624546329155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65654, 10, -2 }, { 1035, 10, -2 }, { 68, 10, -1 }, { 126, 10, -2 }, { 996, 10, -2 }, { 773, 10, -2 }, { 7, 10, -2 }, { -514, 10, -2 }, { 226, 10, -2 }, { -546, 10, -2 }, { 25, 10, -2 }, { 71, 10, -2 }, { -49, 10, -2 }, { -55, 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 { 1491654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3427, 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 "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.36", "10 -0.15", "11 0.05", "12 -0.02", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.42", "26 0.28", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "7 -0.2", "8 -0.15", "9 0.05" } }, { 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 { 48, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "5 4 5 6 7 8 rings", "6 1 2 18 19 26 27 rings", "6 11 20 21 28 29 32 rings", "6 12 22 23 30 31 33 rings", "6 6 8 10 13 14 15 rings", "6 9 16 17 18 19 24 rings" } } }, count { heavy-atom 33, 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 1 } } }