PC-Compounds ::= { { id { id cid 113608 }, 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 }, element { si, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17 }, aid2 { 3, 8, 9, 17, 14, 15, 14, 11, 23, 12, 24, 13, 25, 16, 29, 30, 31, 16, 12, 13, 18, 14, 19, 15, 20, 21, 16, 22, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 3, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 16, below 22, 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 }, conformers { { x { { -30531, 10, -4 }, { -9, 10, -3 }, { -18491, 10, -4 }, { 25729, 10, -4 }, { -2199, 10, -4 }, { 24042, 10, -4 }, { 28719, 10, -4 }, { -44048, 10, -4 }, { -25166, 10, -4 }, { 1028, 10, -3 }, { 17298, 10, -4 }, { 3052, 10, -4 }, { 22621, 10, -4 }, { -592, 10, -3 }, { 12637, 10, -4 }, { 16898, 10, -4 }, { -3483, 10, -3 }, { 17411, 10, -4 }, { 3145, 10, -4 }, { 32572, 10, -4 }, { -7528, 10, -4 }, { 11445, 10, -4 }, { 34708, 10, -4 }, { -11349, 10, -4 }, { 2879, 10, -3 }, { -26271, 10, -4 }, { -37827, 10, -4 }, { -43108, 10, -4 }, { 31461, 10, -4 }, { -48177, 10, -4 }, { -17262, 10, -4 } }, y { { -2962, 10, -4 }, { -5732, 10, -4 }, { 8317, 10, -4 }, { 26618, 10, -4 }, { 30688, 10, -4 }, { 1402, 10, -4 }, { -2497, 10, -3 }, { 1056, 10, -4 }, { -18063, 10, -4 }, { -2872, 10, -3 }, { 16702, 10, -4 }, { 18474, 10, -4 }, { 2731, 10, -4 }, { 684, 10, -3 }, { -7685, 10, -4 }, { -21529, 10, -4 }, { -3168, 10, -4 }, { 18357, 10, -4 }, { 19448, 10, -4 }, { 1392, 10, -4 }, { 7352, 10, -4 }, { -7325, 10, -4 }, { 25205, 10, -4 }, { 31505, 10, -4 }, { -6899, 10, -4 }, { -6396, 10, -4 }, { 6798, 10, -4 }, { -10061, 10, -4 }, { -34056, 10, -4 }, { 97, 10, -2 }, { -21652, 10, -4 } }, z { { -913, 10, -4 }, { -54, 10, -3 }, { -3685, 10, -4 }, { -1994, 10, -4 }, { 3728, 10, -4 }, { -13604, 10, -4 }, { 7496, 10, -4 }, { -9881, 10, -4 }, { -5649, 10, -4 }, { -5488, 10, -4 }, { 3807, 10, -4 }, { -1474, 10, -4 }, { 568, 10, -4 }, { 2905, 10, -4 }, { 554, 10, -3 }, { 1844, 10, -4 }, { 17339, 10, -4 }, { 14653, 10, -4 }, { -124, 10, -2 }, { 4955, 10, -4 }, { 1377, 10, -3 }, { 1644, 10, -3 }, { 1461, 10, -4 }, { 533, 10, -4 }, { -15347, 10, -4 }, { 23337, 10, -4 }, { 20709, 10, -4 }, { 19253, 10, -4 }, { 5015, 10, -4 }, { -8236, 10, -4 }, { -1273, 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 "0001BBC800000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 31939, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55907, 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 { "107287 299 18187660140361073563", "10967382 1 18411132571439211723", "10980938 120 18411419548575100665", "116883 192 18052532167247157941", "12553582 1 18268720423922523615", "12654215 9 18334849550010840485", "13140716 1 18267026244118381760", "13296908 3 17822298963839869171", "14178342 30 18198897188110061249", "14251717 144 18340198700060368309", "15001771 113 18195244412571455224", "15042514 8 17328303545860725754", "15279307 12 18129105700495954935", "15309172 13 18121786290023126745", "15375462 189 18338529585532794035", "15442244 35 18268426828927937881", "16945 1 18411984645727346361", "18186145 218 18197792182855415157", "193761 8 18266739069752094168", "19591789 44 18121785186400952930", "20645477 70 18335973234125703279", "21501502 16 18266181621456476745", "21524375 3 17909830169408931892", "2255824 54 18340492269375106933", "2334 1 18051414260021154472", "23402539 116 18199461250650338188", "23419403 2 17681233773758804612", "23526113 38 18113890555727600267", "23557571 272 17695908830974947862", "23598291 2 18060431217837139925", "257057 1 17975401422231971178", "2748010 2 18120948462130833456", "3060560 45 18265889340336645085", "33824 294 18337951328442562627", "458136 41 18191042285341221168", "7364860 26 18411693292304612914", "77492 1 17775571948720808145", "81228 2 17761771767336726777", "8272917 22 18412546514029315823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31524, 10, -2 }, { 574, 10, -2 }, { 305, 10, -2 }, { 104, 10, -2 }, { 492, 10, -2 }, { 5, 10, -2 }, { 15, 10, -2 }, { 87, 10, -2 }, { -15, 10, -2 }, { -278, 10, -2 }, { 8, 10, -2 }, { 65, 10, -2 }, { 14, 10, -2 }, { -24, 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 { 624234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 256, 263, 279, 259, 251, 269, 20, 188, 119, 255, 102, 254, 270, 128, 243, 238, 266, 240, 157, 232, 237, 228, 193, 247, 205, 88, 220, 83, 204, 186, 23, 219, 276, 50, 236, 217, 31, 214, 253, 222, 231, 275, 125, 89, 272, 142, 169, 96, 196, 84, 227, 78, 229, 257, 244, 138, 111, 122, 216, 47, 261, 208, 179, 210, 44, 177, 149, 171, 242, 283, 207, 10, 70, 239, 198, 250, 233, 195, 226, 158, 206, 52, 11, 212, 248, 33, 221, 192, 166, 230, 209, 159, 32, 134, 258, 121, 265, 140, 57, 120, 202, 264, 42, 24, 99, 129, 136, 170, 246, 162, 241, 76, 161, 137, 143, 286, 282, 201, 74, 106, 79, 112, 135, 235, 37, 30, 277, 191, 43, 155, 184, 173, 109, 274, 156, 224, 48, 197, 271, 218, 117, 26, 8, 36, 58, 268, 101, 278, 147, 273, 61, 108, 85, 27, 245, 75, 194, 82, 199, 73, 284, 203, 249, 180, 126, 98, 200, 13, 144, 81, 160, 223, 90, 285, 280, 35, 190, 178, 183, 63, 104, 114, 267, 64, 187, 49, 211, 39, 92, 91, 181, 93, 213, 132, 80, 252, 9, 176, 154, 19, 153, 165, 51, 225, 34, 66, 281, 25, 131, 60, 260, 12, 46, 71, 40, 45, 55, 65, 148, 110, 62, 172, 130, 69, 56, 141, 146, 150, 14, 72, 67, 105, 185, 175, 116, 15, 100, 127, 4, 54, 262, 145, 168, 107, 59, 17, 234, 18, 189, 174, 182, 151, 2, 97, 103, 118, 21, 133, 1, 94, 152, 3, 164, 113, 139, 16, 5, 38, 29, 167, 115, 163, 22, 124, 86, 123, 215, 28, 68, 6, 87, 41, 77, 95, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 0.97", "10 -0.57", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.34", "16 0.66", "17 -0.08", "2 -0.56", "23 0.4", "24 0.4", "25 0.4", "29 0.5", "3 -0.58", "30 0.4", "31 0.4", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.65", "8 -0.7", "9 -0.7" } }, { 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 { 42, 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 10 acceptor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 7 10 16 anion", "6 2 11 12 13 14 15 rings" } } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }