PC-Compounds ::= { { id { id cid 4053617 }, 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 }, element { s, 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, 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, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 26, 16, 24, 8, 9, 12, 32, 15, 16, 51, 18, 23, 24, 10, 11, 13, 33, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 46, 15, 47, 48, 49, 50, 17, 19, 20, 19, 21, 52, 22, 53, 22, 54, 27, 55, 56, 25, 26, 28, 29, 57, 58, 59, 30, 60, 31, 61, 31, 62, 63 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, 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, 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 }, conformers { { x { { 3506, 10, -3 }, { -1124, 10, -3 }, { 58377, 10, -4 }, { -5926, 10, -3 }, { -18203, 10, -4 }, { 35476, 10, -4 }, { -77855, 10, -4 }, { -58307, 10, -4 }, { -6431, 10, -3 }, { -72028, 10, -4 }, { -78063, 10, -4 }, { -46238, 10, -4 }, { -91859, 10, -4 }, { -42325, 10, -4 }, { -29411, 10, -4 }, { -9732, 10, -4 }, { 1271, 10, -4 }, { 23883, 10, -4 }, { 12931, 10, -4 }, { 193, 10, -4 }, { 2257, 10, -3 }, { 10756, 10, -4 }, { 33079, 10, -4 }, { 48912, 10, -4 }, { 527, 10, -2 }, { 47714, 10, -4 }, { 31463, 10, -4 }, { 62518, 10, -4 }, { 52521, 10, -4 }, { 67193, 10, -4 }, { 62214, 10, -4 }, { -66173, 10, -4 }, { -71425, 10, -4 }, { -50865, 10, -4 }, { -55354, 10, -4 }, { -64876, 10, -4 }, { -57013, 10, -4 }, { -71209, 10, -4 }, { -78831, 10, -4 }, { -85232, 10, -4 }, { -81515, 10, -4 }, { -38816, 10, -4 }, { -47805, 10, -4 }, { -95895, 10, -4 }, { -91654, 10, -4 }, { -9877, 10, -3 }, { -40462, 10, -4 }, { -50351, 10, -4 }, { -2705, 10, -3 }, { -30561, 10, -4 }, { -16303, 10, -4 }, { 13511, 10, -4 }, { -8794, 10, -4 }, { 9605, 10, -4 }, { 24657, 10, -4 }, { 41794, 10, -4 }, { 30169, 10, -4 }, { 40215, 10, -4 }, { 22706, 10, -4 }, { 66615, 10, -4 }, { 48739, 10, -4 }, { 74763, 10, -4 }, { 65868, 10, -4 } }, y { { 10846, 10, -4 }, { -19691, 10, -4 }, { -1899, 10, -3 }, { 5798, 10, -4 }, { 2303, 10, -4 }, { -15436, 10, -4 }, { 1656, 10, -4 }, { -6706, 10, -4 }, { 1762, 10, -3 }, { -10044, 10, -4 }, { 14407, 10, -4 }, { 8872, 10, -4 }, { -17, 10, -2 }, { -2958, 10, -4 }, { -401, 10, -4 }, { -7643, 10, -4 }, { -3291, 10, -4 }, { -6932, 10, -4 }, { -10936, 10, -4 }, { 8471, 10, -4 }, { 495, 10, -3 }, { 12544, 10, -4 }, { -29882, 10, -4 }, { -11287, 10, -4 }, { 2793, 10, -4 }, { 13416, 10, -4 }, { -36044, 10, -4 }, { 5138, 10, -4 }, { 26371, 10, -4 }, { 18075, 10, -4 }, { 28682, 10, -4 }, { 3992, 10, -4 }, { 3419, 10, -4 }, { -4975, 10, -4 }, { -15146, 10, -4 }, { 26162, 10, -4 }, { 19713, 10, -4 }, { -18901, 10, -4 }, { -12698, 10, -4 }, { 13282, 10, -4 }, { 22872, 10, -4 }, { 10953, 10, -4 }, { 17856, 10, -4 }, { 6541, 10, -4 }, { -10638, 10, -4 }, { -3574, 10, -4 }, { -11948, 10, -4 }, { -5255, 10, -4 }, { -9073, 10, -4 }, { 8273, 10, -4 }, { 12074, 10, -4 }, { -1964, 10, -3 }, { 14563, 10, -4 }, { 21679, 10, -4 }, { -32759, 10, -4 }, { -34529, 10, -4 }, { -46883, 10, -4 }, { -3413, 10, -3 }, { -31942, 10, -4 }, { -3044, 10, -4 }, { 34816, 10, -4 }, { 19863, 10, -4 }, { 38761, 10, -4 } }, z { { -21142, 10, -4 }, { 1753, 10, -3 }, { -576, 10, -3 }, { 5243, 10, -4 }, { 19859, 10, -4 }, { -3025, 10, -4 }, { -16867, 10, -4 }, { -3159, 10, -4 }, { -2668, 10, -4 }, { -8853, 10, -4 }, { -8357, 10, -4 }, { 12109, 10, -4 }, { -21948, 10, -4 }, { 20872, 10, -4 }, { 28573, 10, -4 }, { 14836, 10, -4 }, { 6378, 10, -4 }, { -2336, 10, -4 }, { 5592, 10, -4 }, { -899, 10, -4 }, { -9794, 10, -4 }, { -8994, 10, -4 }, { -2188, 10, -4 }, { -3909, 10, -4 }, { -1425, 10, -4 }, { -8992, 10, -4 }, { -1593, 10, -3 }, { 8308, 10, -4 }, { -6701, 10, -4 }, { 10582, 10, -4 }, { 3066, 10, -4 }, { 12656, 10, -4 }, { -25593, 10, -4 }, { -11007, 10, -4 }, { 3073, 10, -4 }, { 4158, 10, -4 }, { -10569, 10, -4 }, { -15267, 10, -4 }, { -653, 10, -4 }, { -119, 10, -4 }, { -14412, 10, -4 }, { 4326, 10, -4 }, { 18176, 10, -4 }, { -27925, 10, -4 }, { -28272, 10, -4 }, { -1366, 10, -3 }, { 14939, 10, -4 }, { 27979, 10, -4 }, { 34837, 10, -4 }, { 35161, 10, -4 }, { 17913, 10, -4 }, { 12049, 10, -4 }, { -893, 10, -4 }, { -14797, 10, -4 }, { 408, 10, -3 }, { 2602, 10, -4 }, { -1513, 10, -3 }, { -22225, 10, -4 }, { -21067, 10, -4 }, { 14184, 10, -4 }, { -12417, 10, -4 }, { 18161, 10, -4 }, { 4805, 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 "003DDA710000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 977749, 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 { 45689, 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 { "10162869 55 18131063832231921570", "10591671 39 15123797287935207800", "11475781 23 17603588521626308987", "12144603 126 17561371660909009521", "13008946 113 16444767166690997732", "13673619 4 13614238188123002371", "13782708 43 12463305647852057908", "13811026 1 17748829635827119881", "13878862 14 18408042918697204836", "14117953 113 18408611362267096100", "14347424 109 16805600421891784844", "15142383 8 16081087100002141724", "15183329 4 16950567658078990585", "15238133 3 15068631499550591689", "15301273 46 11600010934161824633", "15328829 1 17632576080161257468", "15419008 42 17894917295728343499", "15684393 108 18060413617641611751", "18335252 98 13326857742743800036", "20157964 124 18412550898895564800", "20511986 3 18411982494144254458", "20715895 44 17894354388523556752", "21033648 29 17241056482527135555", "21150785 3 17418093239150956425", "21223535 225 17604422987065794349", "21774942 28 17895469233469903397", "21792938 79 17914311714148142669", "21792965 78 16154246340082287970", "21859007 373 17167856461337323789", "23559900 14 18044688406404088790", "249057 25 17631744759640186394", "25269216 80 15841280319786536985", "2838139 119 16370723751836723013", "3633792 109 18412265000113179875", "397638 26 15574710305664710641", "404807 78 15051449470156668364", "44880568 143 18337390431816455101", "4756326 101 18189597483986803657", "5470011 282 18201434762700861831", "6004065 56 18338800129897234337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61513, 10, -2 }, { 247, 10, -1 }, { 278, 10, -2 }, { 211, 10, -2 }, { 4401, 10, -2 }, { 134, 10, -2 }, { 66, 10, -2 }, { -898, 10, -2 }, { -986, 10, -2 }, { -557, 10, -2 }, { -82, 10, -2 }, { 287, 10, -2 }, { 17, 10, -2 }, { 9, 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 { 1288943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3474, 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 { 14, 83, 72, 88, 91, 63, 39, 43, 74, 49, 18, 80, 70, 20, 104, 52, 68, 48, 87, 33, 31, 16, 66, 90, 76, 8, 81, 59, 54, 92, 102, 17, 77, 29, 40, 64, 73, 23, 6, 69, 97, 21, 85, 28, 67, 94, 55, 95, 65, 79, 24, 103, 60, 89, 42, 26, 36, 22, 93, 1, 96, 13, 41, 45, 51, 47, 58, 9, 4, 99, 25, 75, 10, 34, 101, 84, 50, 5, 38, 57, 100, 7, 35, 12, 61, 37, 11, 82, 44, 71, 15, 98, 19, 30, 53, 56, 2, 46, 62, 32, 3, 78, 86, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.2", "12 0.5", "15 0.3", "16 0.54", "17 0.09", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 0.3", "24 0.54", "25 0.09", "26 0.1", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.45", "4 -0.96", "5 -0.73", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "8 0.5", "9 0.5" } }, { 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 { 86, 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 4 cation", "1 4 donor", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 25 26 28 29 30 31 rings", "6 4 7 8 9 10 11 rings", "7 1 6 18 21 24 25 26 rings" } } }, count { heavy-atom 31, 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 } } }