PC-Compounds ::= { { id { id cid 8321746 }, 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 { cl, o, o, n, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 14, 15, 8, 10, 13, 26, 14, 16, 17, 18, 19, 20, 15, 46, 47, 9, 27, 28, 11, 15, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 36, 37, 18, 38, 39, 19, 40, 41, 42, 43, 44, 45, 21, 22, 23, 24, 48, 25, 49, 25, 50, 51 }, order { 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, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 8, top 11, bottom 15, below 29, 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 }, conformers { { x { { -52469, 10, -4 }, { 17521, 10, -4 }, { 48303, 10, -4 }, { 32684, 10, -4 }, { -2152, 10, -4 }, { -27857, 10, -4 }, { 56942, 10, -4 }, { 30203, 10, -4 }, { 43444, 10, -4 }, { 41478, 10, -4 }, { 53245, 10, -4 }, { 54883, 10, -4 }, { 19791, 10, -4 }, { 11695, 10, -4 }, { 49637, 10, -4 }, { -10789, 10, -4 }, { -9428, 10, -4 }, { -20751, 10, -4 }, { -19409, 10, -4 }, { -40282, 10, -4 }, { -52499, 10, -4 }, { -4105, 10, -3 }, { -64733, 10, -4 }, { -53284, 10, -4 }, { -65125, 10, -4 }, { 3769, 10, -3 }, { 24824, 10, -4 }, { 23926, 10, -4 }, { 41194, 10, -4 }, { 42806, 10, -4 }, { 36249, 10, -4 }, { 63067, 10, -4 }, { 49545, 10, -4 }, { 61112, 10, -4 }, { 60225, 10, -4 }, { 22236, 10, -4 }, { 14936, 10, -4 }, { -16081, 10, -4 }, { -4898, 10, -4 }, { -3017, 10, -4 }, { -14867, 10, -4 }, { -15492, 10, -4 }, { -2779, 10, -3 }, { -25581, 10, -4 }, { -14017, 10, -4 }, { 58003, 10, -4 }, { 61628, 10, -4 }, { -31947, 10, -4 }, { -74051, 10, -4 }, { -53591, 10, -4 }, { -74649, 10, -4 } }, y { { -19759, 10, -4 }, { -13758, 10, -4 }, { -2783, 10, -4 }, { -6179, 10, -4 }, { -14172, 10, -4 }, { -2626, 10, -4 }, { 18138, 10, -4 }, { 7855, 10, -4 }, { 14751, 10, -4 }, { -6363, 10, -4 }, { 14153, 10, -4 }, { -4, 10, -4 }, { -13576, 10, -4 }, { -1385, 10, -3 }, { 9026, 10, -4 }, { -14427, 10, -4 }, { -14494, 10, -4 }, { -2859, 10, -4 }, { -2945, 10, -4 }, { 3803, 10, -4 }, { -292, 10, -3 }, { 17595, 10, -4 }, { 3761, 10, -4 }, { 24275, 10, -4 }, { 17358, 10, -4 }, { -11309, 10, -4 }, { 13213, 10, -4 }, { 7578, 10, -4 }, { 25315, 10, -4 }, { -16824, 10, -4 }, { -944, 10, -4 }, { 18053, 10, -4 }, { 20635, 10, -4 }, { 284, 10, -4 }, { -6216, 10, -4 }, { -23808, 10, -4 }, { -8171, 10, -4 }, { -24033, 10, -4 }, { -13975, 10, -4 }, { -14539, 10, -4 }, { -2403, 10, -3 }, { 6675, 10, -4 }, { -3984, 10, -4 }, { -4209, 10, -4 }, { 6564, 10, -4 }, { 27815, 10, -4 }, { 15411, 10, -4 }, { 23223, 10, -4 }, { -1482, 10, -4 }, { 34865, 10, -4 }, { 22562, 10, -4 } }, z { { -5733, 10, -4 }, { -13586, 10, -4 }, { -16155, 10, -4 }, { 7681, 10, -4 }, { -1267, 10, -4 }, { 206, 10, -4 }, { -20291, 10, -4 }, { 2606, 10, -4 }, { -589, 10, -4 }, { 19941, 10, -4 }, { 11137, 10, -4 }, { 16616, 10, -4 }, { 10005, 10, -4 }, { -2713, 10, -4 }, { -13037, 10, -4 }, { -13042, 10, -4 }, { 11432, 10, -4 }, { -12682, 10, -4 }, { 12226, 10, -4 }, { 659, 10, -4 }, { -1877, 10, -4 }, { 376, 10, -3 }, { -1339, 10, -4 }, { 4295, 10, -4 }, { 1746, 10, -4 }, { 294, 10, -4 }, { 10518, 10, -4 }, { -6326, 10, -4 }, { -2595, 10, -4 }, { 22891, 10, -4 }, { 27899, 10, -4 }, { 8214, 10, -4 }, { 19185, 10, -4 }, { 2563, 10, -3 }, { 9324, 10, -4 }, { 13006, 10, -4 }, { 18119, 10, -4 }, { -12978, 10, -4 }, { -22255, 10, -4 }, { 20226, 10, -4 }, { 11611, 10, -4 }, { -14038, 10, -4 }, { -21017, 10, -4 }, { 21203, 10, -4 }, { 13154, 10, -4 }, { -17416, 10, -4 }, { -28867, 10, -4 }, { 5738, 10, -4 }, { -3299, 10, -4 }, { 6685, 10, -4 }, { 2161, 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 "007EFAD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756779, 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 { 45671, 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 { "10 15 18334863805967034801", "10378564 45 17561089055849328606", "10498660 4 17704353286128275250", "10591671 39 18201723985387091591", "10670039 82 17845947229628271976", "10692045 39 17895750691060900114", "12596602 18 16805046224633047553", "12633257 1 17022902388796897408", "13533116 47 16371002967164952698", "13673619 4 15575546935361167266", "14251764 30 13254504401789941349", "14341114 176 15719390638216125588", "14341114 328 18260266335125078101", "14347332 77 11743845737713586811", "14528608 73 18343301470271067053", "15183329 4 13110963136770844957", "15238133 3 18408318891789122064", "15348495 7 15647060373462847177", "15961568 22 18409735028116387165", "17980427 23 17894918455706863951", "1813 80 9655571907276250914", "19377110 9 18040723580301195395", "19784866 140 14620799288577045795", "1979834 28 14996286877138023546", "20567600 234 17385444336538344113", "20567600 247 11383831550066530941", "21637258 2 9439399099824523849", "22061861 79 15267345119347278509", "22122407 14 18187655746626042816", "221357 26 15267346219127782674", "23081809 10 18113614607930902027", "23559900 14 17772470084622498311", "23569914 152 14759870810811324429", "23569943 247 12750974191195501085", "2838139 119 18342727503700554073", "3472631 163 18059849623452104032", "34797466 226 17203325649977125913", "394071 54 16443069421852151302", "397830 11 14852182765925631721", "4325135 7 18341043091121606095", "465052 167 11891338608018533931", "5104073 3 16805325539124696272", "5718773 13 12324828829415226009", "57724786 102 17967816063732681756", "59682541 52 15338843027781133500", "960060 61 12463563006645131666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4847, 10, -1 }, { 1775, 10, -2 }, { 215, 10, -2 }, { 163, 10, -2 }, { 423, 10, -2 }, { 46, 10, -2 }, { 18, 10, -2 }, { 946, 10, -2 }, { 34, 10, -2 }, { 167, 10, -2 }, { 15, 10, -2 }, { -3, 10, 0 }, { -8, 10, -2 }, { -149, 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 { 999814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2764, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 17, 162, 63, 119, 184, 75, 225, 124, 123, 33, 136, 140, 111, 96, 8, 156, 110, 131, 68, 187, 88, 202, 186, 16, 40, 94, 127, 28, 113, 172, 3, 189, 205, 235, 212, 14, 234, 62, 23, 11, 66, 151, 206, 10, 20, 163, 13, 4, 114, 102, 50, 228, 72, 129, 126, 42, 56, 226, 132, 210, 164, 219, 35, 179, 45, 165, 145, 64, 214, 177, 233, 183, 91, 93, 143, 198, 30, 192, 170, 161, 147, 230, 117, 79, 116, 176, 153, 171, 182, 95, 104, 224, 41, 76, 146, 142, 81, 173, 6, 106, 188, 191, 148, 118, 213, 69, 74, 181, 100, 108, 139, 120, 109, 232, 29, 7, 36, 18, 5, 194, 231, 180, 77, 19, 84, 85, 137, 154, 15, 190, 112, 196, 209, 134, 37, 204, 121, 70, 220, 82, 32, 67, 125, 221, 141, 46, 218, 208, 38, 97, 223, 87, 105, 98, 229, 115, 166, 222, 152, 211, 158, 122, 169, 199, 135, 60, 103, 73, 52, 51, 130, 92, 197, 149, 83, 44, 39, 133, 185, 167, 22, 12, 155, 193, 207, 128, 53, 144, 150, 58, 101, 57, 107, 21, 195, 175, 215, 65, 200, 217, 89, 168, 26, 31, 47, 25, 71, 236, 157, 49, 159, 178, 174, 61, 80, 160, 99, 55, 9, 34, 78, 201, 203, 59, 43, 54, 86, 138, 216, 90, 2, 27, 227, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.5", "13 0.56", "14 0.57", "15 0.57", "16 0.3", "17 0.3", "18 0.37", "19 0.37", "2 -0.57", "20 0.1", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.45", "3 -0.57", "4 -0.96", "46 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 -0.84", "7 -0.8", "8 0.5", "9 0.06" } }, { 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 { 74, 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 6 cation", "1 7 donor", "6 20 21 22 23 24 25 rings", "6 4 8 9 10 11 12 rings", "6 5 6 16 17 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }