PC-Compounds ::= { { id { id cid 637213 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 30 }, aid2 { 12, 14, 10, 38, 11, 39, 14, 16, 13, 40, 15, 41, 20, 47, 29, 30, 27, 51, 11, 12, 31, 13, 32, 15, 33, 14, 34, 35, 36, 37, 17, 18, 19, 42, 20, 43, 21, 22, 21, 44, 23, 45, 24, 46, 25, 26, 27, 48, 28, 49, 29, 29, 50, 52, 53, 54 }, order { 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, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 4, bottom 13, below 35, parity clockwise, type tetrahedral }, planar { left 22, ltop 19, lbottom 45, right 23, rtop 46, rbottom 24, parity opposite, type planar } }, 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 }, conformers { { x { { 24752, 10, -4 }, { 41493, 10, -4 }, { 63424, 10, -4 }, { 31288, 10, -4 }, { 55732, 10, -4 }, { 2786, 10, -4 }, { 17865, 10, -4 }, { -72649, 10, -4 }, { -52559, 10, -4 }, { 40203, 10, -4 }, { 50432, 10, -4 }, { 25963, 10, -4 }, { 47861, 10, -4 }, { 33156, 10, -4 }, { 15653, 10, -4 }, { 2147, 10, -3 }, { 8289, 10, -4 }, { 24733, 10, -4 }, { -1723, 10, -4 }, { 14722, 10, -4 }, { 1494, 10, -4 }, { -15513, 10, -4 }, { -19431, 10, -4 }, { -33409, 10, -4 }, { -36376, 10, -4 }, { -4331, 10, -3 }, { -49607, 10, -4 }, { -56541, 10, -4 }, { -5969, 10, -3 }, { -8051, 10, -3 }, { 42316, 10, -4 }, { 50449, 10, -4 }, { 23415, 10, -4 }, { 51031, 10, -4 }, { 30615, 10, -4 }, { 17307, 10, -4 }, { 15777, 10, -4 }, { 39563, 10, -4 }, { 64693, 10, -4 }, { 53049, 10, -4 }, { 2721, 10, -4 }, { 5965, 10, -4 }, { 35047, 10, -4 }, { -6268, 10, -4 }, { -2287, 10, -3 }, { -12103, 10, -4 }, { 9746, 10, -4 }, { -28531, 10, -4 }, { -413, 10, -2 }, { -64342, 10, -4 }, { -44357, 10, -4 }, { -76197, 10, -4 }, { -90543, 10, -4 }, { -81293, 10, -4 } }, y { { -11065, 10, -4 }, { -39789, 10, -4 }, { -22685, 10, -4 }, { 1107, 10, -3 }, { 5663, 10, -4 }, { -27133, 10, -4 }, { 54646, 10, -4 }, { -10658, 10, -4 }, { -28311, 10, -4 }, { -28446, 10, -4 }, { -17849, 10, -4 }, { -22934, 10, -4 }, { -4605, 10, -4 }, { -536, 10, -4 }, { -32929, 10, -4 }, { 19752, 10, -4 }, { 15364, 10, -4 }, { 32911, 10, -4 }, { 24219, 10, -4 }, { 41767, 10, -4 }, { 3742, 10, -3 }, { 19686, 10, -4 }, { 6762, 10, -4 }, { 2151, 10, -4 }, { -11011, 10, -4 }, { 11068, 10, -4 }, { -15375, 10, -4 }, { 6705, 10, -4 }, { -6518, 10, -4 }, { -9338, 10, -4 }, { -31784, 10, -4 }, { -16396, 10, -4 }, { -20497, 10, -4 }, { -5293, 10, -4 }, { 1859, 10, -4 }, { -35329, 10, -4 }, { -4221, 10, -3 }, { -3694, 10, -3 }, { -31156, 10, -4 }, { 6447, 10, -4 }, { -19043, 10, -4 }, { 5192, 10, -4 }, { 36279, 10, -4 }, { 44368, 10, -4 }, { 27666, 10, -4 }, { -1242, 10, -4 }, { 59353, 10, -4 }, { -17926, 10, -4 }, { 21372, 10, -4 }, { 1364, 10, -3 }, { -32951, 10, -4 }, { -15204, 10, -4 }, { -13136, 10, -4 }, { 118, 10, -3 } }, z { { 6077, 10, -4 }, { -9286, 10, -4 }, { -141, 10, -3 }, { 9503, 10, -4 }, { -3689, 10, -4 }, { 2214, 10, -4 }, { -4623, 10, -4 }, { -3828, 10, -4 }, { 3745, 10, -4 }, { -753, 10, -4 }, { -4851, 10, -4 }, { -1781, 10, -4 }, { 2339, 10, -4 }, { 141, 10, -3 }, { 3367, 10, -4 }, { 5585, 10, -4 }, { 4766, 10, -4 }, { 2452, 10, -4 }, { 774, 10, -4 }, { -1538, 10, -4 }, { -2377, 10, -4 }, { -111, 10, -4 }, { -1116, 10, -4 }, { -1819, 10, -4 }, { 1327, 10, -4 }, { -5613, 10, -4 }, { 66, 10, -3 }, { -628, 10, -3 }, { -3143, 10, -4 }, { 7999, 10, -4 }, { 948, 10, -3 }, { -15725, 10, -4 }, { -12186, 10, -4 }, { 12813, 10, -4 }, { -9024, 10, -4 }, { 13922, 10, -4 }, { -2419, 10, -4 }, { -18381, 10, -4 }, { -602, 10, -3 }, { -13003, 10, -4 }, { 7609, 10, -4 }, { 7712, 10, -4 }, { 3102, 10, -4 }, { -5514, 10, -4 }, { 375, 10, -4 }, { -1613, 10, -4 }, { -7176, 10, -4 }, { 431, 10, -3 }, { -8363, 10, -4 }, { -9305, 10, -4 }, { 6154, 10, -4 }, { 16172, 10, -4 }, { 5887, 10, -4 }, { 10926, 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 "0009B91D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1076464, 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 { 81263, 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 { "10316853 100 18336264638613440050", "10411042 1 18338797802119444090", "10580692 12 18411136932160709569", "11513181 2 17767128979109396390", "117089 54 18055925294443559278", "11719270 70 18194957676635094144", "12107183 9 18270410369833327249", "12166972 35 17894917295685704014", "13008946 62 16742018052285645925", "13383661 66 17487350235719444110", "13402501 40 18408321081573849667", "13533116 47 18271242833063001849", "1361 2 18410290358480534608", "13631057 29 18197216941628368936", "13692114 37 17548684636148076776", "13785724 45 18342185414656237333", "138480 1 18410572885819541712", "13955234 65 18198901603121066609", "13989917 61 18266741466724095219", "14866123 147 17909830929919330697", "15250474 111 17983283022660311719", "15320467 1 18410854369550087559", "15352361 1 18339359669319107116", "15361156 5 18042129911613021671", "15400415 2 17618221050240363453", "15803439 3 17103161382286275148", "15927050 60 17908425010675606886", "16067689 302 18050004695976749279", "17492 89 18338796835973523985", "1979834 28 18270667779385241152", "21033650 10 16806728369775283029", "21130935 74 18196937880650405099", "21197605 99 17831581242786389763", "23559900 14 18409720786326287737", "24771750 20 17971764521204274460", "3004659 81 18114178622851459920", "329604 57 18337392626470376918", "338550 245 18192427687261590229", "3421961 26 18412821412836765368", "3882209 13 17108993896086844275", "4144715 1 18187366588954886425", "46194498 28 17748824146041810445", "463206 1 18335709290714904002", "5265222 85 17398683783545447421", "5309563 4 18411416168140472117", "53794403 172 18191305081637030413", "5776283 40 18118696645649359028", "613672 6 18194373659465561444", "6443956 14 18408882927741839861", "7970288 3 18339359665230102086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56456, 10, -2 }, { 1658, 10, -2 }, { 58, 10, -1 }, { 76, 10, -2 }, { 2388, 10, -2 }, { 435, 10, -2 }, { -1, 10, -2 }, { -1414, 10, -2 }, { 53, 10, -2 }, { -714, 10, -2 }, { 58, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { 113, 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 { 1205439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3118, 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, 70, 119, 193, 186, 138, 35, 78, 225, 18, 126, 200, 131, 118, 17, 4, 214, 179, 233, 206, 147, 208, 166, 95, 112, 167, 222, 141, 21, 178, 199, 123, 205, 207, 13, 191, 231, 99, 76, 196, 174, 8, 83, 192, 181, 132, 9, 148, 73, 212, 89, 110, 130, 158, 127, 19, 230, 80, 187, 56, 10, 84, 140, 234, 185, 97, 23, 107, 71, 94, 217, 57, 6, 12, 111, 204, 90, 105, 201, 11, 133, 172, 120, 69, 151, 39, 20, 108, 209, 3, 14, 144, 218, 2, 117, 228, 106, 145, 139, 203, 38, 154, 211, 41, 67, 224, 221, 190, 189, 7, 47, 175, 135, 219, 142, 98, 220, 68, 155, 202, 198, 55, 149, 49, 5, 216, 114, 60, 61, 116, 156, 197, 34, 195, 15, 79, 93, 232, 134, 115, 92, 163, 159, 229, 169, 37, 51, 168, 227, 177, 170, 62, 223, 226, 157, 104, 32, 150, 22, 173, 103, 82, 27, 152, 102, 24, 88, 136, 50, 16, 52, 213, 182, 210, 109, 188, 101, 122, 81, 113, 96, 153, 164, 63, 66, 25, 72, 33, 26, 86, 171, 31, 29, 65, 75, 194, 36, 165, 121, 87, 77, 160, 137, 46, 54, 129, 48, 100, 85, 91, 45, 215, 161, 125, 28, 184, 30, 43, 124, 40, 128, 183, 59, 42, 53, 180, 58, 146, 74, 162, 176, 64, 143, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.08", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.68", "20 0.08", "21 -0.15", "22 -0.18", "23 -0.18", "24 0.03", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.68", "30 0.28", "38 0.4", "39 0.4", "4 -0.36", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.45", "6 -0.68", "7 -0.53", "8 -0.36", "9 -0.53" } }, { 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 { 72, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 1 10 11 12 13 14 rings", "6 16 17 18 19 20 21 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }