PC-Compounds ::= { { id { id cid 60196289 }, 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 }, element { 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, h, h, h, h, 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, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 4, 9, 13, 18, 13, 20, 18, 20, 24, 24, 27, 55, 27, 10, 11, 13, 12, 16, 28, 14, 15, 29, 17, 21, 30, 31, 17, 32, 33, 20, 22, 34, 19, 35, 36, 37, 38, 19, 23, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 25, 26, 51, 52, 27, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 17, bottom 21, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 3, bottom 9, below 31, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 22, bottom 20, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 4, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 5, bottom 15, below 41, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -29984, 10, -4 }, { -15289, 10, -4 }, { -2353, 10, -4 }, { -29588, 10, -4 }, { 15954, 10, -4 }, { 24368, 10, -4 }, { 691, 10, -2 }, { 58917, 10, -4 }, { -19461, 10, -4 }, { -27093, 10, -4 }, { -12774, 10, -4 }, { -18437, 10, -4 }, { -9052, 10, -4 }, { -4433, 10, -4 }, { -4855, 10, -4 }, { -3343, 10, -3 }, { -12634, 10, -4 }, { -28452, 10, -4 }, { -38872, 10, -4 }, { 4654, 10, -4 }, { -26248, 10, -4 }, { 2352, 10, -4 }, { -30649, 10, -4 }, { 25163, 10, -4 }, { 36461, 10, -4 }, { 4768, 10, -3 }, { 58954, 10, -4 }, { -35574, 10, -4 }, { -20796, 10, -4 }, { -10088, 10, -4 }, { -1455, 10, -4 }, { -672, 10, -4 }, { 4306, 10, -4 }, { -12361, 10, -4 }, { -41671, 10, -4 }, { -26072, 10, -4 }, { -6235, 10, -4 }, { -20713, 10, -4 }, { -42071, 10, -4 }, { -47863, 10, -4 }, { 8358, 10, -4 }, { -35241, 10, -4 }, { -20081, 10, -4 }, { -29281, 10, -4 }, { 10679, 10, -4 }, { -4577, 10, -4 }, { 6446, 10, -4 }, { -23315, 10, -4 }, { -4059, 10, -3 }, { -29409, 10, -4 }, { 32261, 10, -4 }, { 40436, 10, -4 }, { 51695, 10, -4 }, { 43861, 10, -4 }, { 7632, 10, -3 } }, y { { 4318, 10, -4 }, { 15518, 10, -4 }, { 14418, 10, -4 }, { 18399, 10, -4 }, { 163, 10, -4 }, { 20235, 10, -4 }, { 5366, 10, -4 }, { -13674, 10, -4 }, { -3024, 10, -4 }, { -11791, 10, -4 }, { -11788, 10, -4 }, { -23397, 10, -4 }, { 6606, 10, -4 }, { -23225, 10, -4 }, { -277, 10, -3 }, { -3664, 10, -4 }, { -31756, 10, -4 }, { 19083, 10, -4 }, { 10164, 10, -4 }, { 6884, 10, -4 }, { -32636, 10, -4 }, { -10671, 10, -4 }, { 33721, 10, -4 }, { 81, 10, -2 }, { -557, 10, -4 }, { 7474, 10, -4 }, { -1496, 10, -4 }, { -16331, 10, -4 }, { -16467, 10, -4 }, { -1916, 10, -3 }, { 1106, 10, -4 }, { -29745, 10, -4 }, { -1942, 10, -3 }, { 3476, 10, -4 }, { -9438, 10, -4 }, { -2419, 10, -4 }, { -39697, 10, -4 }, { -3672, 10, -3 }, { 1484, 10, -3 }, { 9147, 10, -4 }, { 14077, 10, -4 }, { -36571, 10, -4 }, { -41148, 10, -4 }, { -2742, 10, -3 }, { -16584, 10, -4 }, { -17459, 10, -4 }, { -3855, 10, -4 }, { 40101, 10, -4 }, { 37162, 10, -4 }, { 35344, 10, -4 }, { -7616, 10, -4 }, { -627, 10, -3 }, { 14744, 10, -4 }, { 12883, 10, -4 }, { -579, 10, -4 } }, z { { 10496, 10, -4 }, { -11925, 10, -4 }, { 74, 10, -2 }, { 6649, 10, -4 }, { 11832, 10, -4 }, { 4204, 10, -4 }, { -16419, 10, -4 }, { -9344, 10, -4 }, { 3685, 10, -4 }, { -6766, 10, -4 }, { 14637, 10, -4 }, { -12341, 10, -4 }, { -2573, 10, -4 }, { 8656, 10, -4 }, { 24502, 10, -4 }, { -18298, 10, -4 }, { -901, 10, -4 }, { -7597, 10, -4 }, { -14587, 10, -4 }, { 17245, 10, -4 }, { -21765, 10, -4 }, { 35446, 10, -4 }, { -11343, 10, -4 }, { 5497, 10, -4 }, { 345, 10, -4 }, { -6126, 10, -4 }, { -10607, 10, -4 }, { -14, 10, -2 }, { 20547, 10, -4 }, { -18078, 10, -4 }, { -822, 10, -3 }, { 16616, 10, -4 }, { 3289, 10, -4 }, { 29562, 10, -4 }, { -22674, 10, -4 }, { -26357, 10, -4 }, { -4941, 10, -4 }, { 4627, 10, -4 }, { -23989, 10, -4 }, { -8388, 10, -4 }, { 24664, 10, -4 }, { -16909, 10, -4 }, { -24854, 10, -4 }, { -30893, 10, -4 }, { 31519, 10, -4 }, { 40528, 10, -4 }, { 42981, 10, -4 }, { -6269, 10, -4 }, { -8296, 10, -4 }, { -22103, 10, -4 }, { -6918, 10, -4 }, { 882, 10, -3 }, { 1021, 10, -4 }, { -14855, 10, -4 }, { -19379, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039685C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811874, 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 { 45865, 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 { "10165383 225 18129671803224481593", "10369192 42 15285658572841514726", "10730089 88 18270673285390740087", "10764073 3 17907623243651413883", "107951 10 17676780768503627674", "11315181 36 15913333468775815488", "11578080 2 15431427331900324391", "12363563 72 15482668005032505320", "12596602 18 11671771642933248534", "12892183 10 8430326765762117616", "13761468 95 17606960590914283972", "13994607 96 17022623087025977583", "14251740 79 18273495692994987862", "14713325 29 18187939382065872259", "14910302 57 18129652127599308332", "14950920 106 9799406690575964726", "14955137 171 18120940770630734275", "15183329 4 16588023494999303154", "15475509 8 18126551556961102647", "16752209 62 17980440630488631213", "16945 1 17836598138608208123", "17780758 139 10807938146126712068", "18393751 57 11386381356455249644", "20642791 178 17765419955971838891", "20693207 138 17988074616771494648", "20775530 9 17630038497925196566", "21344244 181 17129266979695703847", "21756936 100 17385447618104725296", "22393880 68 18341325674210253254", "22620623 9 18270107032602121743", "22907989 373 17896324803338631823", "23419403 2 17470770656601415387", "23526113 38 17201898513653385161", "23557571 272 17909521180607973121", "23559900 14 17917706921045834408", "2748010 2 16033754979852218049", "328310 18 17386012827442793516", "3729539 64 17986112915822928742", "4015057 19 17418083348089382656", "44062 13 18343584057945390846", "484985 159 17131288920938171702", "531348 171 18335425621901585126", "53794403 172 16602365240097709021", "57527573 199 14146180439697361509", "58260988 647 16055739027797484823", "633830 44 17313939698138942658", "7288768 16 16371013975018491352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50869, 10, -2 }, { 975, 10, -2 }, { 318, 10, -2 }, { 247, 10, -2 }, { 2357, 10, -2 }, { 6, 10, -1 }, { -158, 10, -2 }, { -207, 10, -2 }, { 83, 10, -1 }, { -381, 10, -2 }, { 134, 10, -2 }, { -2, 10, -1 }, { 112, 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 { 1076319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 274, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 270, 164, 18, 230, 243, 246, 62, 150, 171, 16, 135, 48, 180, 241, 115, 248, 82, 92, 165, 104, 229, 56, 71, 130, 29, 236, 139, 210, 183, 223, 188, 225, 23, 169, 77, 200, 136, 199, 233, 147, 51, 127, 201, 30, 231, 251, 44, 27, 9, 157, 208, 89, 191, 116, 232, 70, 4, 163, 264, 32, 189, 126, 218, 168, 72, 122, 7, 13, 85, 195, 217, 167, 170, 52, 140, 6, 43, 33, 10, 78, 106, 65, 80, 46, 145, 250, 73, 159, 186, 149, 160, 19, 158, 88, 2, 21, 105, 235, 14, 39, 42, 131, 111, 120, 234, 211, 93, 20, 214, 8, 213, 64, 185, 50, 193, 216, 12, 220, 206, 137, 155, 118, 125, 117, 212, 190, 148, 244, 34, 266, 28, 129, 128, 240, 181, 55, 37, 269, 151, 97, 197, 203, 221, 109, 54, 146, 67, 63, 133, 123, 75, 255, 3, 174, 205, 96, 187, 226, 53, 81, 95, 15, 36, 222, 107, 83, 204, 134, 100, 196, 60, 40, 219, 110, 24, 254, 66, 224, 84, 11, 22, 94, 61, 207, 192, 112, 59, 113, 5, 194, 68, 173, 79, 141, 31, 176, 261, 26, 178, 259, 152, 47, 58, 69, 38, 138, 25, 175, 57, 119, 142, 247, 91, 228, 124, 260, 17, 265, 179, 237, 257, 35, 102, 49, 99, 258, 154, 268, 249, 103, 76, 182, 267, 227, 162, 238, 202, 253, 166, 74, 132, 121, 245, 114, 87, 161, 144, 252, 184, 215, 143, 101, 242, 198, 41, 90, 177, 209, 153, 262, 45, 98, 256, 108, 239, 86, 156, 172, 263 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.28", "13 0.56", "18 0.56", "2 -0.56", "20 0.56", "24 0.66", "25 0.06", "26 0.06", "27 0.66", "3 -0.56", "4 -0.28", "5 -0.43", "55 0.5", "6 -0.57", "7 -0.65", "8 -0.57", "9 0.28" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 27 anion", "6 3 9 11 13 15 20 rings", "6 9 10 11 12 14 17 rings", "9 1 2 4 9 10 13 16 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 8, atom-chiral-def 4, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }