PC-Compounds ::= { { id { id cid 70542152 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14 }, aid2 { 7, 12, 13, 4, 5, 7, 15, 6, 16, 17, 8, 18, 19, 9, 20, 21, 10, 13, 22, 23, 24, 25, 26, 11, 27, 14, 28, 14, 29, 30 }, order { single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 15, 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 }, conformers { { x { { -11023, 10, -4 }, { 37985, 10, -4 }, { 3334, 10, -4 }, { -6392, 10, -4 }, { 14048, 10, -4 }, { -1716, 10, -3 }, { -3975, 10, -4 }, { 25382, 10, -4 }, { -26797, 10, -4 }, { -3111, 10, -4 }, { -9921, 10, -4 }, { -1751, 10, -3 }, { 32423, 10, -4 }, { -17282, 10, -4 }, { 8373, 10, -4 }, { -11362, 10, -4 }, { -575, 10, -4 }, { 93, 10, -2 }, { 18502, 10, -4 }, { -12309, 10, -4 }, { -23036, 10, -4 }, { 21435, 10, -4 }, { 3251, 10, -3 }, { -32131, 10, -4 }, { -34198, 10, -4 }, { -21452, 10, -4 }, { 2644, 10, -4 }, { -9494, 10, -4 }, { -23103, 10, -4 }, { -2267, 10, -3 } }, y { { -8245, 10, -4 }, { 1977, 10, -4 }, { 8931, 10, -4 }, { 2077, 10, -3 }, { 8835, 10, -4 }, { 22602, 10, -4 }, { -4364, 10, -4 }, { -1315, 10, -4 }, { 34006, 10, -4 }, { -11708, 10, -4 }, { -23815, 10, -4 }, { -20067, 10, -4 }, { 54, 10, -3 }, { -28146, 10, -4 }, { 10929, 10, -4 }, { 1958, 10, -3 }, { 30058, 10, -4 }, { 6935, 10, -4 }, { 18856, 10, -4 }, { 24392, 10, -4 }, { 13413, 10, -4 }, { -1152, 10, -3 }, { -263, 10, -4 }, { 3231, 10, -3 }, { 34867, 10, -4 }, { 43528, 10, -4 }, { -8272, 10, -4 }, { -29864, 10, -4 }, { -22992, 10, -4 }, { -37548, 10, -4 } }, z { { 11215, 10, -4 }, { -12193, 10, -4 }, { 1362, 10, -4 }, { 3628, 10, -4 }, { 12582, 10, -4 }, { -7147, 10, -4 }, { 353, 10, -4 }, { 10646, 10, -4 }, { -4248, 10, -4 }, { -11365, 10, -4 }, { -11973, 10, -4 }, { 10254, 10, -4 }, { -2112, 10, -4 }, { -1, 10, -1 }, { -8185, 10, -4 }, { 1335, 10, -3 }, { 4278, 10, -4 }, { 22296, 10, -4 }, { 13235, 10, -4 }, { -16815, 10, -4 }, { -8189, 10, -4 }, { 1123, 10, -3 }, { 18907, 10, -4 }, { 5157, 10, -4 }, { -12264, 10, -4 }, { -3499, 10, -4 }, { -19892, 10, -4 }, { -20981, 10, -4 }, { 19079, 10, -4 }, { -125, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434634800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 210631, 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 { 25372, 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 { "1 1 17690260626319882512", "12138202 97 18339366249414785076", "12326174 3 17110140067916758752", "12532896 13 18125413376861499648", "12759256 9 16896782057044898425", "14817 1 12733475926973440001", "15502708 8 18410011061189659108", "15906896 17 18334009467308144315", "16945 1 18337096934592487521", "20361792 2 18051690246209275254", "20645476 183 18190180092426784732", "20711985 344 18337096964699508466", "21524375 3 18048303462358609685", "23419403 2 17266987197200061263", "23552423 10 16830943309437751487", "23559900 14 18129655285318246866", "23598291 2 17766012966253983859", "2748010 2 18125737685436036574", "3250762 1 18055893601884857808", "4175511 376 17328310143130510583", "4175511 71 17976270350087696435", "458136 41 17907590120652506265", "53812653 217 18408882940789733042", "576247 118 18046630285023776626", "7364860 26 17114664575481660795", "81228 2 18264467633215959081", "81539 233 17759231908583499237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27815, 10, -2 }, { 421, 10, -2 }, { 373, 10, -2 }, { 13, 10, -1 }, { 435, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 216, 10, -2 }, { -86, 10, -2 }, { -477, 10, -2 }, { -55, 10, -2 }, { 33, 10, -2 }, { -33, 10, -2 }, { 52, 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 { 551963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 246, 177, 265, 55, 248, 204, 202, 47, 233, 259, 67, 201, 242, 256, 191, 215, 236, 59, 134, 179, 151, 214, 132, 164, 183, 239, 220, 186, 138, 253, 193, 222, 146, 148, 273, 82, 195, 136, 208, 235, 209, 49, 159, 25, 116, 243, 73, 118, 196, 182, 234, 260, 210, 100, 267, 244, 163, 93, 176, 162, 232, 7, 188, 155, 53, 228, 72, 61, 255, 85, 76, 199, 169, 95, 32, 137, 135, 153, 5, 223, 270, 113, 218, 181, 124, 241, 198, 264, 258, 251, 266, 172, 231, 257, 180, 81, 110, 101, 261, 252, 112, 225, 4, 143, 86, 60, 144, 65, 123, 41, 149, 240, 254, 269, 237, 50, 92, 63, 2, 189, 18, 190, 128, 104, 122, 206, 87, 119, 250, 271, 194, 121, 131, 203, 211, 71, 94, 216, 262, 111, 102, 145, 263, 34, 35, 230, 40, 157, 219, 51, 150, 187, 173, 11, 221, 212, 66, 120, 57, 272, 170, 37, 22, 245, 130, 168, 42, 142, 89, 166, 227, 274, 26, 70, 78, 226, 197, 229, 48, 224, 16, 98, 126, 84, 167, 147, 46, 106, 91, 247, 140, 200, 268, 27, 68, 161, 249, 184, 133, 105, 90, 158, 99, 96, 107, 10, 75, 29, 13, 31, 88, 217, 54, 69, 125, 117, 175, 33, 156, 52, 3, 64, 152, 213, 115, 129, 205, 154, 45, 21, 74, 127, 185, 114, 44, 8, 192, 97, 19, 165, 238, 160, 24, 14, 80, 178, 108, 171, 23, 58, 103, 174, 36, 56, 20, 62, 77, 139, 15, 43, 79, 12, 109, 83, 39, 141, 6, 28, 30, 207, 17, 38, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.62", "10 -0.15", "11 -0.15", "12 0.16", "13 0.36", "14 -0.15", "2 -0.56", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "7 0.17", "8 0.2" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 9 hydrophobe", "5 3 4 5 6 8 hydrophobe", "6 1 7 10 11 12 14 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }