PC-Compounds ::= { { id { id cid 70626316 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23 }, aid2 { 15, 20, 20, 24, 54, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 11, 31, 32, 14, 17, 12, 13, 33, 34, 18, 35, 36, 15, 37, 38, 16, 39, 40, 19, 20, 41, 42, 23, 43, 44, 21, 45, 46, 47, 48, 22, 49, 22, 24, 50, 51, 52, 53 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 52, 53, 54 }, conformers { { x { { 1551, 10, -4 }, { 451, 10, -4 }, { -64302, 10, -4 }, { -59502, 10, -4 }, { 335, 10, -4 }, { 10614, 10, -4 }, { -10114, 10, -4 }, { 21173, 10, -4 }, { -2043, 10, -3 }, { 39089, 10, -4 }, { 31634, 10, -4 }, { 24984, 10, -4 }, { 50084, 10, -4 }, { -17638, 10, -4 }, { 14397, 10, -4 }, { 64208, 10, -4 }, { -33021, 10, -4 }, { 42334, 10, -4 }, { -27438, 10, -4 }, { -4321, 10, -4 }, { -42822, 10, -4 }, { -40031, 10, -4 }, { 74717, 10, -4 }, { -55954, 10, -4 }, { 5508, 10, -4 }, { -4705, 10, -4 }, { 5536, 10, -4 }, { 15504, 10, -4 }, { -5296, 10, -4 }, { -14982, 10, -4 }, { 16328, 10, -4 }, { 26112, 10, -4 }, { 40011, 10, -4 }, { 40668, 10, -4 }, { 36392, 10, -4 }, { 26794, 10, -4 }, { 23421, 10, -4 }, { 23822, 10, -4 }, { 4908, 10, -3 }, { 48576, 10, -4 }, { 15519, 10, -4 }, { 15326, 10, -4 }, { 65209, 10, -4 }, { 65999, 10, -4 }, { -35157, 10, -4 }, { 47597, 10, -4 }, { 37953, 10, -4 }, { 49701, 10, -4 }, { -2541, 10, -3 }, { -47366, 10, -4 }, { 7416, 10, -3 }, { 73377, 10, -4 }, { 84744, 10, -4 }, { -73127, 10, -4 } }, y { { 21319, 10, -4 }, { 1587, 10, -3 }, { 4382, 10, -4 }, { -16879, 10, -4 }, { -16461, 10, -4 }, { -26214, 10, -4 }, { -12377, 10, -4 }, { -29962, 10, -4 }, { -3149, 10, -4 }, { 21973, 10, -4 }, { -39444, 10, -4 }, { 16359, 10, -4 }, { 11459, 10, -4 }, { 10356, 10, -4 }, { 27093, 10, -4 }, { 17129, 10, -4 }, { -8241, 10, -4 }, { -42928, 10, -4 }, { 18769, 10, -4 }, { 16045, 10, -4 }, { 172, 10, -4 }, { 13677, 10, -4 }, { 6184, 10, -4 }, { -5132, 10, -4 }, { -7652, 10, -4 }, { -21155, 10, -4 }, { -35269, 10, -4 }, { -21637, 10, -4 }, { -796, 10, -3 }, { -21452, 10, -4 }, { -34685, 10, -4 }, { -20868, 10, -4 }, { 26456, 10, -4 }, { 30047, 10, -4 }, { -34817, 10, -4 }, { -48657, 10, -4 }, { 8137, 10, -4 }, { 11987, 10, -4 }, { 6815, 10, -4 }, { 349, 10, -3 }, { 3503, 10, -3 }, { 31831, 10, -4 }, { 22102, 10, -4 }, { 24693, 10, -4 }, { -18782, 10, -4 }, { -33945, 10, -4 }, { -47848, 10, -4 }, { -49728, 10, -4 }, { 29321, 10, -4 }, { 2058, 10, -3 }, { 118, 10, -3 }, { -1349, 10, -4 }, { 10441, 10, -4 }, { 703, 10, -4 } }, z { { 3764, 10, -4 }, { -18576, 10, -4 }, { 10613, 10, -4 }, { 4164, 10, -4 }, { -1293, 10, -4 }, { -7054, 10, -4 }, { -11773, 10, -4 }, { 3357, 10, -4 }, { -6147, 10, -4 }, { 2315, 10, -4 }, { -2496, 10, -4 }, { 4039, 10, -4 }, { 4066, 10, -4 }, { -4054, 10, -4 }, { 1886, 10, -4 }, { 2584, 10, -4 }, { -297, 10, -3 }, { 7727, 10, -4 }, { 1214, 10, -4 }, { -7336, 10, -4 }, { 2296, 10, -4 }, { 4388, 10, -4 }, { 3686, 10, -4 }, { 56, 10, -2 }, { 264, 10, -3 }, { 7256, 10, -4 }, { -10588, 10, -4 }, { -15741, 10, -4 }, { -20564, 10, -4 }, { -15598, 10, -4 }, { 11989, 10, -4 }, { 7, 10, -1 }, { -7656, 10, -4 }, { 9573, 10, -4 }, { -11221, 10, -4 }, { -5941, 10, -4 }, { -3045, 10, -4 }, { 14032, 10, -4 }, { 13956, 10, -4 }, { -3325, 10, -4 }, { 9353, 10, -4 }, { -796, 10, -3 }, { -7133, 10, -4 }, { 1031, 10, -3 }, { -4587, 10, -4 }, { 11112, 10, -4 }, { 16469, 10, -4 }, { 3336, 10, -4 }, { 2863, 10, -4 }, { 8457, 10, -4 }, { 13406, 10, -4 }, { -4143, 10, -4 }, { 2624, 10, -4 }, { 1281, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435AC0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395878, 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 { 4573, 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 { "11036077 3 18412263977826508724", "11578080 2 17096906002836825639", "12592029 89 18340493351960034353", "13140716 1 18051977223271031805", "14022349 108 18341897359673448015", "14028597 1 17703525349435161921", "14114211 68 18189641422540816334", "14617045 38 18410858785276971668", "14866123 147 18198057186727816134", "15927050 60 18269836570254491286", "16719943 64 18337665434756972282", "16760501 71 18411417289676075834", "17859628 97 18339357578308278972", "20721686 56 18408606938029242666", "21360443 120 18335706057696533478", "21403212 168 18202846565152709365", "23559900 14 18121492458731518939", "3411729 13 18343027674453210719", "5104073 3 18269576987532385291", "5265222 85 18193563483491235124", "5385378 56 18412829079806647322", "57091435 65 18339074883682454982", "59755656 215 18410574011406824757" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1487, 10, -2 }, { 457, 10, -2 }, { 97, 10, -2 }, { 57, 10, -1 }, { 515, 10, -2 }, { 23, 10, -2 }, { -187, 10, -2 }, { -528, 10, -2 }, { 739, 10, -2 }, { -38, 10, -2 }, { -32, 10, -2 }, { 1, 10, -2 }, { -12, 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 { 936767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 49, 117, 100, 153, 129, 167, 36, 78, 156, 118, 168, 9, 120, 32, 135, 54, 160, 91, 29, 50, 40, 166, 43, 103, 96, 139, 74, 122, 27, 41, 123, 84, 131, 95, 16, 20, 5, 67, 23, 83, 114, 162, 19, 155, 159, 138, 11, 77, 72, 6, 31, 140, 133, 137, 150, 126, 47, 88, 94, 48, 90, 102, 2, 99, 104, 71, 24, 63, 147, 14, 86, 128, 165, 143, 145, 127, 17, 130, 55, 144, 121, 151, 65, 110, 109, 76, 149, 119, 33, 157, 25, 112, 111, 169, 82, 158, 89, 18, 115, 56, 66, 113, 57, 125, 59, 142, 146, 7, 141, 51, 69, 85, 44, 108, 61, 87, 75, 37, 164, 60, 136, 154, 52, 12, 116, 93, 132, 34, 53, 38, 46, 68, 73, 152, 124, 107, 148, 161, 79, 80, 35, 134, 105, 26, 42, 28, 62, 22, 45, 163, 97, 10, 21, 98, 3, 64, 101, 106, 39, 92, 4, 8, 13, 30, 58, 81, 70, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "14 0.09", "15 0.28", "17 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "21 0.09", "22 -0.15", "24 0.63", "3 -0.65", "4 -0.57", "45 0.15", "49 0.15", "50 0.15", "54 0.5", "7 0.14", "9 -0.14" } }, { 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 { 13, 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 { "9", "1 18 hydrophobe", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 10 12 13 16 hydrophobe", "5 5 6 7 8 11 hydrophobe", "6 9 14 17 19 21 22 rings" } } }, count { heavy-atom 24, 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 } } }