PC-Compounds ::= { { id { id cid 45269893 }, 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 }, element { s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 5, 6, 7, 17, 18, 10, 16, 11, 11, 27, 9, 10, 12, 11, 23, 24, 13, 14, 25, 15, 26, 15, 28, 29, 18, 19, 30, 31, 32, 20, 21, 33, 22, 34, 22, 35, 36 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -43777, 10, -4 }, { 38866, 10, -4 }, { 14864, 10, -4 }, { -19661, 10, -4 }, { -5, 10, 0 }, { -51794, 10, -4 }, { -31821, 10, -4 }, { 236, 10, -4 }, { -11455, 10, -4 }, { 12844, 10, -4 }, { -21013, 10, -4 }, { -1649, 10, -4 }, { 23569, 10, -4 }, { 9076, 10, -4 }, { 21685, 10, -4 }, { 19374, 10, -4 }, { -33405, 10, -4 }, { 31513, 10, -4 }, { 11766, 10, -4 }, { 36046, 10, -4 }, { 16298, 10, -4 }, { 28438, 10, -4 }, { -8108, 10, -4 }, { -17034, 10, -4 }, { -11423, 10, -4 }, { 33489, 10, -4 }, { -31573, 10, -4 }, { 7611, 10, -4 }, { 3004, 10, -3 }, { -39918, 10, -4 }, { -27151, 10, -4 }, { -27337, 10, -4 }, { 2262, 10, -4 }, { 45498, 10, -4 }, { 10365, 10, -4 }, { 31965, 10, -4 } }, y { { 997, 10, -3 }, { 1054, 10, -3 }, { -1804, 10, -4 }, { -6092, 10, -4 }, { 2709, 10, -4 }, { 16228, 10, -4 }, { 305, 10, -4 }, { -1955, 10, -3 }, { -131, 10, -2 }, { -13591, 10, -4 }, { -6198, 10, -4 }, { -31622, 10, -4 }, { -19702, 10, -4 }, { -37735, 10, -4 }, { -31776, 10, -4 }, { 8967, 10, -4 }, { 22552, 10, -4 }, { 1506, 10, -3 }, { 13718, 10, -4 }, { 25904, 10, -4 }, { 24561, 10, -4 }, { 30656, 10, -4 }, { -5817, 10, -4 }, { -20793, 10, -4 }, { -36367, 10, -4 }, { -1527, 10, -3 }, { 471, 10, -4 }, { -47138, 10, -4 }, { -36549, 10, -4 }, { 30181, 10, -4 }, { 18285, 10, -4 }, { 27015, 10, -4 }, { 9175, 10, -4 }, { 30646, 10, -4 }, { 28272, 10, -4 }, { 39102, 10, -4 } }, z { { -1134, 10, -4 }, { -17066, 10, -4 }, { -11078, 10, -4 }, { 10405, 10, -4 }, { 976, 10, -3 }, { -1147, 10, -3 }, { -8578, 10, -4 }, { -4313, 10, -4 }, { -11272, 10, -4 }, { -4546, 10, -4 }, { -1775, 10, -4 }, { 2415, 10, -4 }, { 1948, 10, -4 }, { 891, 10, -3 }, { 8677, 10, -4 }, { -3644, 10, -4 }, { 5911, 10, -4 }, { -6815, 10, -4 }, { 7038, 10, -4 }, { 696, 10, -4 }, { 14551, 10, -4 }, { 1138, 10, -3 }, { -18746, 10, -4 }, { -16764, 10, -4 }, { 2669, 10, -4 }, { 178, 10, -3 }, { -18859, 10, -4 }, { 14144, 10, -4 }, { 13713, 10, -4 }, { 10245, 10, -4 }, { 13754, 10, -4 }, { -1992, 10, -4 }, { 9622, 10, -4 }, { -1775, 10, -4 }, { 22856, 10, -4 }, { 17226, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2C38500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 49695, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18195519514387274699", "10165383 225 18261125096397757316", "10498660 4 18341888641122530445", "1100329 8 18410851045556481130", "11578080 2 12983255806367085086", "11582403 64 16770102757333350480", "12730499 353 18410018749703163745", "12788726 201 17471845278630154690", "13004483 165 17400347954354505250", "13134695 92 17977649932064063935", "13140716 1 18335413590870319138", "13294875 104 18271794753276169224", "13464514 151 18342744061057585870", "13533116 47 18337390432105890469", "13583140 156 18262519166221908071", "13878862 14 18046605847383004429", "13965767 371 18042664234982070572", "146900 427 18271258170591286403", "14955137 171 18267866069149887730", "15848702 68 18267294344524669541", "17868525 174 17830164710984717853", "17980427 23 17771307990540793206", "18785283 64 18259703376186278290", "19049666 15 17837501018011765574", "19784866 9 18335702719852771314", "20510252 161 17473258159894032890", "20671657 1 18340761551229671679", "21279426 13 18341906216486882524", "21524375 3 18342180024050443663", "22113638 7 16971679114340434057", "22393880 68 18343864437525774773", "23419403 2 17616493334792594400", "23558518 356 17980194506739232046", "23559900 14 17749960942976553399", "238 59 18343024384861832889", "23845131 108 18334573598926893443", "345986 75 16742259446247196251", "469060 322 17970617718334374831", "474 4 18410283701513541979", "495365 180 18261946367517872703", "5252454 2 18410015455120583869", "57124632 79 18338220618391501881", "57527295 17 18128826420627419478", "5895379 119 17058095389559644473", "5939293 188 18054789485898477183", "6442390 28 18264216983430586731", "7226269 152 18201161057262435096", "7471813 234 17984121683348433343", "7808743 9 17901958757097335660", "81228 2 17257659344135017138", "84936 182 18413384336935363257", "90316 7 16896236716774272282", "9981440 41 18265038314184087403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42087, 10, -2 }, { 793, 10, -2 }, { 462, 10, -2 }, { 127, 10, -2 }, { 1068, 10, -2 }, { 23, 10, -1 }, { -7, 10, -2 }, { -718, 10, -2 }, { -87, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { -31, 10, -2 }, { -26, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 880479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 24, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 72, 160, 178, 107, 106, 184, 228, 11, 112, 104, 126, 207, 138, 150, 143, 63, 171, 36, 198, 47, 181, 53, 153, 154, 119, 206, 140, 157, 85, 88, 204, 114, 187, 69, 174, 60, 142, 55, 212, 132, 59, 220, 116, 71, 18, 223, 93, 213, 197, 44, 173, 155, 62, 41, 166, 172, 226, 109, 74, 194, 31, 151, 70, 77, 191, 30, 23, 124, 13, 221, 17, 43, 169, 34, 149, 186, 122, 21, 92, 144, 97, 111, 141, 134, 48, 216, 117, 196, 1, 168, 26, 145, 14, 225, 190, 29, 35, 176, 211, 159, 158, 130, 12, 205, 19, 28, 39, 148, 115, 56, 50, 127, 199, 105, 73, 227, 118, 113, 64, 42, 27, 32, 129, 125, 79, 163, 80, 164, 52, 185, 24, 58, 54, 224, 219, 218, 96, 37, 83, 177, 103, 108, 82, 120, 7, 131, 5, 75, 203, 133, 20, 45, 78, 161, 95, 165, 38, 66, 175, 15, 170, 99, 215, 217, 123, 86, 6, 57, 222, 3, 146, 195, 214, 76, 8, 33, 100, 202, 162, 94, 179, 87, 101, 40, 46, 89, 51, 10, 110, 201, 200, 189, 49, 22, 156, 61, 65, 81, 102, 188, 152, 135, 192, 208, 84, 182, 128, 183, 9, 4, 121, 210, 167, 139, 91, 16, 180, 25, 147, 193, 98, 68, 137, 90, 209, 67, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.33", "10 0.08", "11 0.75", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.11", "18 0.19", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.42", "28 0.15", "29 0.15", "3 -0.17", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.79", "8 -0.14", "9 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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 16 18 19 20 21 22 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 2 } } }