PC-Compounds ::= { { id { id cid 24790380 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { br, cl, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 38, 15, 16, 17, 18, 10, 13, 18, 15, 17, 21, 16, 18, 22, 11, 14, 16, 12, 15, 45, 13, 17, 46, 19, 47, 20, 48, 49, 23, 24, 25, 26, 27, 50, 51, 30, 31, 28, 52, 29, 53, 33, 54, 34, 55, 36, 37, 32, 35, 32, 56, 39, 57, 40, 58, 59, 38, 60, 38, 61, 62, 63, 64, 42, 65, 43, 66, 41, 67, 41, 68, 44, 69, 44, 70, 71 }, order { single, single, double, double, double, 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, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 12, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 13, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 47, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 743, 10, -2 }, { 23189, 10, -4 }, { -9145, 10, -4 }, { 18103, 10, -4 }, { -38161, 10, -4 }, { 20812, 10, -4 }, { 6263, 10, -4 }, { -25889, 10, -4 }, { 23975, 10, -4 }, { 6177, 10, -4 }, { -8503, 10, -4 }, { -16006, 10, -4 }, { -5969, 10, -4 }, { 11707, 10, -4 }, { -14076, 10, -4 }, { 16605, 10, -4 }, { -28271, 10, -4 }, { 17666, 10, -4 }, { -10515, 10, -4 }, { 14577, 10, -4 }, { -34984, 10, -4 }, { 35751, 10, -4 }, { -8066, 10, -4 }, { -1715, 10, -3 }, { 4667, 10, -4 }, { 27147, 10, -4 }, { -45084, 10, -4 }, { -12252, 10, -4 }, { -21336, 10, -4 }, { 4417, 10, -3 }, { 38822, 10, -4 }, { -18887, 10, -4 }, { 7328, 10, -4 }, { 29808, 10, -4 }, { -963, 10, -3 }, { -57258, 10, -4 }, { -42297, 10, -4 }, { 19898, 10, -4 }, { 55659, 10, -4 }, { 5031, 10, -3 }, { 58728, 10, -4 }, { -66645, 10, -4 }, { -51682, 10, -4 }, { -63856, 10, -4 }, { -11557, 10, -4 }, { -18994, 10, -4 }, { -3578, 10, -4 }, { 20978, 10, -4 }, { 4822, 10, -4 }, { -29164, 10, -4 }, { -40089, 10, -4 }, { -3243, 10, -4 }, { -19137, 10, -4 }, { -5099, 10, -4 }, { 35049, 10, -4 }, { -26513, 10, -4 }, { 4227, 10, -3 }, { 32363, 10, -4 }, { -2222, 10, -3 }, { -471, 10, -4 }, { 39663, 10, -4 }, { -17347, 10, -4 }, { 159, 10, -4 }, { -9573, 10, -4 }, { -59577, 10, -4 }, { -32862, 10, -4 }, { 62149, 10, -4 }, { 52522, 10, -4 }, { -76126, 10, -4 }, { -49512, 10, -4 }, { -71165, 10, -4 } }, y { { -19518, 10, -4 }, { 70417, 10, -4 }, { 8741, 10, -4 }, { 14732, 10, -4 }, { -10496, 10, -4 }, { -26364, 10, -4 }, { -8298, 10, -4 }, { -1634, 10, -4 }, { -6424, 10, -4 }, { 5673, 10, -4 }, { 8474, 10, -4 }, { -1308, 10, -4 }, { -12865, 10, -4 }, { 1414, 10, -3 }, { 5243, 10, -4 }, { 5408, 10, -4 }, { -5013, 10, -4 }, { -15061, 10, -4 }, { -2675, 10, -3 }, { 28193, 10, -4 }, { -5226, 10, -4 }, { -9488, 10, -4 }, { -31514, 10, -4 }, { -34792, 10, -4 }, { 37964, 10, -4 }, { 3148, 10, -3 }, { 5563, 10, -4 }, { -44319, 10, -4 }, { -47597, 10, -4 }, { 781, 10, -4 }, { -22747, 10, -4 }, { -52361, 10, -4 }, { 51021, 10, -4 }, { 44536, 10, -4 }, { -49424, 10, -4 }, { 5542, 10, -4 }, { 15605, 10, -4 }, { 54307, 10, -4 }, { -2208, 10, -4 }, { -25738, 10, -4 }, { -15467, 10, -4 }, { 15563, 10, -4 }, { 25627, 10, -4 }, { 25604, 10, -4 }, { 1877, 10, -3 }, { 3748, 10, -4 }, { -12844, 10, -4 }, { 9755, 10, -4 }, { 14213, 10, -4 }, { -7181, 10, -4 }, { -14582, 10, -4 }, { -25301, 10, -4 }, { -31179, 10, -4 }, { 3567, 10, -3 }, { 24046, 10, -4 }, { -53853, 10, -4 }, { 11186, 10, -4 }, { -30999, 10, -4 }, { -62349, 10, -4 }, { 58544, 10, -4 }, { 46961, 10, -4 }, { -45817, 10, -4 }, { -46076, 10, -4 }, { -60373, 10, -4 }, { -223, 10, -3 }, { 15738, 10, -4 }, { 5904, 10, -4 }, { -36114, 10, -4 }, { 15543, 10, -4 }, { 33445, 10, -4 }, { 33406, 10, -4 } }, z { { -31602, 10, -4 }, { 42, 10, -2 }, { -16412, 10, -4 }, { -8512, 10, -4 }, { 14016, 10, -4 }, { 13006, 10, -4 }, { 13751, 10, -4 }, { -3824, 10, -4 }, { 47, 10, -3 }, { 10389, 10, -4 }, { 7899, 10, -4 }, { 17347, 10, -4 }, { 20317, 10, -4 }, { 21942, 10, -4 }, { -5791, 10, -4 }, { -717, 10, -4 }, { 9349, 10, -4 }, { 9535, 10, -4 }, { 16387, 10, -4 }, { 17522, 10, -4 }, { -1453, 10, -3 }, { -7039, 10, -4 }, { 3508, 10, -4 }, { 25655, 10, -4 }, { 18473, 10, -4 }, { 12446, 10, -4 }, { -17176, 10, -4 }, { -104, 10, -4 }, { 22042, 10, -4 }, { -11308, 10, -4 }, { -10093, 10, -4 }, { 9162, 10, -4 }, { 14351, 10, -4 }, { 8323, 10, -4 }, { -1387, 10, -3 }, { -10368, 10, -4 }, { -26447, 10, -4 }, { 9276, 10, -4 }, { -18631, 10, -4 }, { -17417, 10, -4 }, { -21686, 10, -4 }, { -1283, 10, -3 }, { -28908, 10, -4 }, { -221, 10, -2 }, { 9886, 10, -4 }, { 26597, 10, -4 }, { 31032, 10, -4 }, { 25911, 10, -4 }, { 30499, 10, -4 }, { -23619, 10, -4 }, { -11938, 10, -4 }, { -3988, 10, -4 }, { 35709, 10, -4 }, { 22638, 10, -4 }, { 11838, 10, -4 }, { 29254, 10, -4 }, { -8889, 10, -4 }, { -7282, 10, -4 }, { 6472, 10, -4 }, { 15204, 10, -4 }, { 443, 10, -3 }, { -20743, 10, -4 }, { -17471, 10, -4 }, { -14138, 10, -4 }, { -3137, 10, -4 }, { -31836, 10, -4 }, { -2183, 10, -3 }, { -19784, 10, -4 }, { -7533, 10, -4 }, { -36128, 10, -4 }, { -24019, 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 "017A456C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1476733, 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 { 61602, 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 { "10974685 15 17899401258464140478", "10985338 8 16372393780227501124", "11115154 58 17489019367189517297", "11285246 1 18271239405104203301", "11297750 10 18046930421538950018", "11421498 54 17908410360468339245", "11445158 3 17980238388726005019", "11578080 2 17837225023054499171", "11621639 336 17621890790525723137", "12633046 712 18196959839879101820", "12788726 201 18124604089591501314", "13911987 19 18264501589106380646", "14068700 675 13901897887053187054", "14415360 78 18409738361158305617", "15198563 99 17985271768523127988", "15297060 5 17895482406382468525", "15324884 4 18116161158275364665", "15484559 13 18267286652502675191", "15684973 49 17691968164337816626", "15775530 1 18121211249536092898", "15815584 197 17475456847994540616", "16114785 44 17766592078554079208", "19315958 150 17765170740880390907", "20775438 99 17841683465163890407", "21716022 299 17541653916228801359", "21857420 4 17111521673244780797", "27425 322 18194095591210144685", "3388396 114 18126577708700287830", "4058900 60 17898294905439096295", "44802255 64 17678201363423820046", "508180 173 18340763737405572585", "5265222 85 18113909247103883367", "613672 6 18343590642552021130", "9658208 31 18187358878739048929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 87489, 10, -2 }, { 1228, 10, -2 }, { 862, 10, -2 }, { 31, 10, -1 }, { 177, 10, -2 }, { 708, 10, -2 }, { -106, 10, -2 }, { -17, 10, -2 }, { -1692, 10, -2 }, { 295, 10, -2 }, { 455, 10, -2 }, { -71, 10, -2 }, { -44, 10, -2 }, { 729, 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 { 1940188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4789, 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, 17, 37, 7, 25, 46, 40, 13, 34, 36, 27, 35, 2, 18, 38, 4, 47, 41, 30, 45, 21, 24, 44, 42, 11, 3, 16, 20, 39, 12, 26, 28, 32, 5, 19, 10, 48, 14, 22, 6, 8, 29, 43, 33, 15, 23, 31, 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 { "61", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "14 0.14", "15 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.18", "20 -0.14", "21 0.44", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 0.18", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.11", "42 -0.15", "43 -0.15", "44 -0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 -0.42", "9 -0.24" } }, { 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 { 66, 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 { "12", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 10 11 12 13 rings", "5 7 9 10 16 18 rings", "5 8 11 12 15 17 rings", "6 19 23 24 28 29 32 rings", "6 20 25 26 33 34 38 rings", "6 22 30 31 39 40 41 rings", "6 27 36 37 42 43 44 rings" } } }, count { heavy-atom 44, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }