PC-Compounds ::= { { id { id cid 60159790 }, 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 }, element { s, s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 5, 8, 13, 14, 26, 27, 20, 28, 22, 29, 9, 11, 10, 30, 31, 12, 32, 33, 14, 34, 35, 15, 16, 17, 18, 19, 20, 36, 21, 37, 23, 38, 24, 39, 25, 40, 22, 22, 41, 27, 42, 27, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -25239, 10, -4 }, { -6363, 10, -4 }, { -55666, 10, -4 }, { -18232, 10, -4 }, { -34452, 10, -4 }, { 52244, 10, -4 }, { 56973, 10, -4 }, { -13841, 10, -4 }, { -1854, 10, -4 }, { 9736, 10, -4 }, { -19113, 10, -4 }, { 22343, 10, -4 }, { -3437, 10, -3 }, { -10057, 10, -4 }, { 31623, 10, -4 }, { 24711, 10, -4 }, { -45781, 10, -4 }, { -30155, 10, -4 }, { -3886, 10, -4 }, { 4327, 10, -3 }, { 36359, 10, -4 }, { 45638, 10, -4 }, { -52976, 10, -4 }, { -37348, 10, -4 }, { 3978, 10, -4 }, { 3519, 10, -4 }, { -48759, 10, -4 }, { 49063, 10, -4 }, { 58634, 10, -4 }, { -4152, 10, -4 }, { 1162, 10, -4 }, { 6938, 10, -4 }, { 11876, 10, -4 }, { -20669, 10, -4 }, { -28887, 10, -4 }, { 29217, 10, -4 }, { 17532, 10, -4 }, { -49238, 10, -4 }, { -21305, 10, -4 }, { -4925, 10, -4 }, { 37528, 10, -4 }, { -61856, 10, -4 }, { -34069, 10, -4 }, { 9687, 10, -4 }, { 8516, 10, -4 }, { 5728, 10, -3 }, { 39985, 10, -4 }, { 48554, 10, -4 }, { 50829, 10, -4 }, { 59387, 10, -4 }, { 68165, 10, -4 } }, y { { 498, 10, -4 }, { -39846, 10, -4 }, { 2968, 10, -3 }, { 10387, 10, -4 }, { -8665, 10, -4 }, { -3394, 10, -4 }, { 23123, 10, -4 }, { -8454, 10, -4 }, { -128, 10, -3 }, { -2751, 10, -4 }, { -18133, 10, -4 }, { 4115, 10, -4 }, { 9257, 10, -4 }, { -3, 10, 0 }, { -2845, 10, -4 }, { 17426, 10, -4 }, { 3523, 10, -4 }, { 21891, 10, -4 }, { -34453, 10, -4 }, { 3506, 10, -4 }, { 23775, 10, -4 }, { 16815, 10, -4 }, { 10422, 10, -4 }, { 28788, 10, -4 }, { -46104, 10, -4 }, { -50111, 10, -4 }, { 23055, 10, -4 }, { -16956, 10, -4 }, { 36731, 10, -4 }, { 9313, 10, -4 }, { -4976, 10, -4 }, { 1192, 10, -4 }, { -13372, 10, -4 }, { -1308, 10, -3 }, { -21905, 10, -4 }, { -13153, 10, -4 }, { 22946, 10, -4 }, { -631, 10, -3 }, { 26557, 10, -4 }, { -2961, 10, -3 }, { 34119, 10, -4 }, { 5959, 10, -4 }, { 38624, 10, -4 }, { -51279, 10, -4 }, { -58573, 10, -4 }, { -20896, 10, -4 }, { -17701, 10, -4 }, { -23128, 10, -4 }, { 43142, 10, -4 }, { 37715, 10, -4 }, { 40152, 10, -4 } }, z { { 17161, 10, -4 }, { 9628, 10, -4 }, { -24118, 10, -4 }, { 25147, 10, -4 }, { 23625, 10, -4 }, { -11698, 10, -4 }, { -4838, 10, -4 }, { 7816, 10, -4 }, { 2779, 10, -4 }, { 12598, 10, -4 }, { -2134, 10, -4 }, { 7942, 10, -4 }, { 4769, 10, -4 }, { -3886, 10, -4 }, { 196, 10, -4 }, { 11378, 10, -4 }, { -843, 10, -4 }, { 623, 10, -4 }, { -15368, 10, -4 }, { -4116, 10, -4 }, { 7067, 10, -4 }, { -681, 10, -4 }, { -10601, 10, -4 }, { -9135, 10, -4 }, { -13041, 10, -4 }, { 13, 10, -3 }, { -14746, 10, -4 }, { -14762, 10, -4 }, { -894, 10, -4 }, { 1224, 10, -4 }, { -7095, 10, -4 }, { 22448, 10, -4 }, { 14336, 10, -4 }, { -11745, 10, -4 }, { 1101, 10, -4 }, { -2183, 10, -4 }, { 1739, 10, -3 }, { 2213, 10, -4 }, { 4851, 10, -4 }, { -24994, 10, -4 }, { 10108, 10, -4 }, { -14977, 10, -4 }, { -12368, 10, -4 }, { -2064, 10, -3 }, { 4631, 10, -4 }, { -20834, 10, -4 }, { -20847, 10, -4 }, { -5727, 10, -4 }, { -5132, 10, -4 }, { 9989, 10, -4 }, { -5061, 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 "0395F72E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725358, 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 { 35546, 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 { "105312 117 18333730213014265583", "10556698 54 17106762956992549197", "10675989 125 18269838606105496824", "11285246 1 17626070373434619319", "12788726 201 17976519921736661259", "133893 2 17912935972130513667", "13911987 19 18343300388346029793", "13944108 23 17831574275843371093", "14114206 34 17691667301493642542", "14251757 5 18126287673420628394", "15463212 79 18263917903340641234", "15475509 35 10662091321927304381", "167882 2 18194398892593792603", "19315092 285 13829568636903343998", "20101258 96 17616258417050655610", "20642791 268 11964257102982508465", "20775438 99 17197657753593782741", "21033648 144 18260833678825366369", "21033648 29 18412537738720962985", "21344244 246 18057320578746169967", "21859007 373 18189042132621403884", "23559900 14 17836062496083501635", "24893989 43 15256853721872825877", "2838139 119 17968645017895629957", "3298306 158 18339083670531817566", "376196 1 18115019706544884577", "4015057 19 17418100931690370712", "4017518 198 18058713721047210866", "4173938 306 18059839681029919752", "44249763 50 18195519531593303496", "44802255 64 18262810665298684574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56877, 10, -2 }, { 1251, 10, -2 }, { 601, 10, -2 }, { 182, 10, -2 }, { 705, 10, -2 }, { 728, 10, -2 }, { -28, 10, -2 }, { -1588, 10, -2 }, { 549, 10, -2 }, { 51, 10, -2 }, { 206, 10, -2 }, { -183, 10, -2 }, { -15, 10, -2 }, { 275, 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 { 118006, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 54, 111, 26, 53, 48, 41, 137, 144, 133, 64, 170, 10, 46, 95, 108, 31, 82, 143, 72, 50, 115, 171, 37, 25, 122, 146, 165, 96, 4, 123, 75, 112, 63, 135, 162, 131, 15, 179, 42, 66, 116, 117, 8, 101, 60, 152, 172, 21, 158, 13, 73, 178, 126, 127, 7, 121, 34, 67, 14, 61, 113, 120, 99, 88, 47, 159, 157, 106, 114, 74, 177, 151, 87, 69, 68, 92, 150, 164, 109, 24, 40, 129, 85, 167, 55, 104, 45, 51, 81, 97, 153, 17, 90, 98, 138, 105, 11, 132, 136, 176, 38, 168, 174, 155, 83, 20, 79, 84, 169, 9, 103, 141, 161, 43, 3, 33, 163, 125, 173, 22, 65, 5, 29, 57, 49, 107, 124, 156, 94, 35, 128, 39, 147, 154, 100, 175, 110, 89, 77, 86, 71, 58, 70, 36, 44, 134, 160, 76, 6, 52, 91, 80, 62, 27, 16, 12, 18, 19, 28, 32, 130, 142, 2, 118, 78, 149, 93, 166, 59, 56, 145, 102, 140, 139, 23, 148, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 0.14", "11 0.54", "12 -0.14", "13 -0.01", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.08", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.19", "28 0.28", "29 0.28", "3 -0.19", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.65", "6 -0.36", "7 -0.36", "8 -0.85", "9 0.36" } }, { 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 { 9, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 2 14 19 25 26 rings", "6 12 15 16 20 21 22 rings", "6 13 17 18 23 24 27 rings" } } }, count { heavy-atom 29, 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 1 } } }