PC-Compounds ::= { { id { id cid 2734230 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 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, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 16, 17, 16, 19, 20, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 15, 43, 44, 18, 45, 46, 47, 19, 48, 49, 50, 51, 52, 53, 54, 55 }, order { 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, 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, 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, 55 }, conformers { { x { { 59408, 10, -4 }, { 62181, 10, -4 }, { -8294, 10, -4 }, { -19684, 10, -4 }, { 5197, 10, -4 }, { -33466, 10, -4 }, { 16624, 10, -4 }, { -4483, 10, -3 }, { 30279, 10, -4 }, { -58414, 10, -4 }, { 41581, 10, -4 }, { -70204, 10, -4 }, { 55142, 10, -4 }, { -84056, 10, -4 }, { -95745, 10, -4 }, { 56629, 10, -4 }, { 66862, 10, -4 }, { -109292, 10, -4 }, { 68618, 10, -4 }, { 61464, 10, -4 }, { -10192, 10, -4 }, { -8017, 10, -4 }, { -17776, 10, -4 }, { -1979, 10, -3 }, { 7027, 10, -4 }, { 4957, 10, -4 }, { -35418, 10, -4 }, { -33341, 10, -4 }, { 14489, 10, -4 }, { 17071, 10, -4 }, { -4478, 10, -3 }, { -43213, 10, -4 }, { 29717, 10, -4 }, { 32438, 10, -4 }, { -59869, 10, -4 }, { -58459, 10, -4 }, { 39313, 10, -4 }, { 42133, 10, -4 }, { -68614, 10, -4 }, { -70168, 10, -4 }, { 5481, 10, -3 }, { 62777, 10, -4 }, { -83962, 10, -4 }, { -85831, 10, -4 }, { -94242, 10, -4 }, { -95804, 10, -4 }, { 50975, 10, -4 }, { 69894, 10, -4 }, { -109719, 10, -4 }, { -111285, 10, -4 }, { -117254, 10, -4 }, { 73595, 10, -4 }, { 56678, 10, -4 }, { 55608, 10, -4 }, { 71576, 10, -4 } }, y { { 3431, 10, -4 }, { -17959, 10, -4 }, { 11072, 10, -4 }, { 2095, 10, -4 }, { 6422, 10, -4 }, { 6428, 10, -4 }, { 15211, 10, -4 }, { -2698, 10, -4 }, { 11438, 10, -4 }, { 2512, 10, -4 }, { 20699, 10, -4 }, { -6092, 10, -4 }, { 16697, 10, -4 }, { -148, 10, -3 }, { -10476, 10, -4 }, { -7975, 10, -4 }, { 694, 10, -4 }, { -5209, 10, -4 }, { -1285, 10, -3 }, { -31963, 10, -4 }, { 21418, 10, -4 }, { 1097, 10, -3 }, { -8222, 10, -4 }, { 203, 10, -3 }, { -3995, 10, -4 }, { 6747, 10, -4 }, { 16683, 10, -4 }, { 668, 10, -3 }, { 25682, 10, -4 }, { 14583, 10, -4 }, { -3283, 10, -4 }, { -12854, 10, -4 }, { 11569, 10, -4 }, { 1123, 10, -4 }, { 12759, 10, -4 }, { 3009, 10, -4 }, { 30986, 10, -4 }, { 20595, 10, -4 }, { -1637, 10, -3 }, { -6533, 10, -4 }, { 16774, 10, -4 }, { 2395, 10, -3 }, { -606, 10, -4 }, { 8629, 10, -4 }, { -20487, 10, -4 }, { -11592, 10, -4 }, { -8944, 10, -4 }, { 8874, 10, -4 }, { -4291, 10, -4 }, { 4633, 10, -4 }, { -12017, 10, -4 }, { -19677, 10, -4 }, { -37529, 10, -4 }, { -33192, 10, -4 }, { -35778, 10, -4 } }, z { { -1008, 10, -4 }, { -458, 10, -4 }, { 212, 10, -3 }, { -2769, 10, -4 }, { -3435, 10, -4 }, { 2313, 10, -4 }, { 1704, 10, -4 }, { -2377, 10, -4 }, { -4119, 10, -4 }, { 2386, 10, -4 }, { 448, 10, -4 }, { -2257, 10, -4 }, { -5347, 10, -4 }, { 2394, 10, -4 }, { -1682, 10, -4 }, { -7405, 10, -4 }, { 10208, 10, -4 }, { 2784, 10, -4 }, { 10555, 10, -4 }, { -4058, 10, -4 }, { -98, 10, -3 }, { 13083, 10, -4 }, { 437, 10, -4 }, { -13739, 10, -4 }, { -54, 10, -3 }, { -14394, 10, -4 }, { -1063, 10, -4 }, { 13281, 10, -4 }, { -781, 10, -4 }, { 12647, 10, -4 }, { -13326, 10, -4 }, { 1423, 10, -4 }, { -15072, 10, -4 }, { -1137, 10, -4 }, { -1251, 10, -4 }, { 13344, 10, -4 }, { -2586, 10, -4 }, { 11399, 10, -4 }, { 1248, 10, -4 }, { -13221, 10, -4 }, { -16305, 10, -4 }, { -23, 10, -2 }, { 13333, 10, -4 }, { -1491, 10, -4 }, { 2527, 10, -4 }, { -12589, 10, -4 }, { -16541, 10, -4 }, { 16456, 10, -4 }, { 13683, 10, -4 }, { -1573, 10, -4 }, { -382, 10, -4 }, { 17171, 10, -4 }, { 4046, 10, -4 }, { -13209, 10, -4 }, { -5714, 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 "0029B89600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 33391, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10066227 49 18409448059971209639", "11211813 74 8358253731127090695", "11315181 36 8430320148309161261", "11638347 137 18409732872474606159", "11719270 70 17918277541003887422", "12089408 11 18342741849898709285", "125118 31 10951779576723243651", "12838862 33 15410894038599508741", "13533116 47 18413951690079881360", "13617811 41 15430035444162522710", "14202775 3 18187369887780297379", "14216079 64 18333731312320106301", "14251757 52 9223229637324912078", "14251764 18 18060423517182421681", "14251764 46 18186518830222608897", "14428016 248 11386360427896988927", "14528608 73 8286189553705774240", "14537116 161 13479137887030005774", "14617042 71 10303802207557408138", "15152005 1 17906735805025608846", "15461852 350 13334742349902163281", "15510794 2 17676490592228851081", "155225 1 10087636010144933922", "15690457 1 18342173380437461543", "1754908 1 14549021009632536959", "1754911 235 10809344442989285379", "20165401 70 18342736282872748494", "20397935 70 17989209210224732398", "20554085 129 14836404718248146655", "20771845 140 16773795866462024646", "20771845 171 13551465930831648696", "21095086 128 18260828229228688123", "21150785 3 12901544642039203889", "21315763 28 18411138057062566669", "21360442 67 12685088176782587449", "21360443 126 13695591061572457945", "21362267 313 17632025148369907329", "22224240 67 13110967531076809837", "246663 6 17675924305449817665", "2835820 82 18337672992834640722", "28498 318 18334011697029264549", "33532 11 18410291419696366879", "33684 2 18343585166774641213", "34797466 226 16805324426997562100", "437795 160 14907891713971416325", "5283156 175 18344148094572757137", "5758199 1 11959733772486552477", "59520647 33 17345744330551776383", "59520757 100 15502949622272585147", "59682541 35 12391514205217544413", "59682541 52 14996282492704407664", "6438161 24 18410008844886047737", "8209 1 18340770429655287133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40163, 10, -2 }, { 3536, 10, -2 }, { 213, 10, -2 }, { 81, 10, -2 }, { 7731, 10, -2 }, { 119, 10, -2 }, { 8, 10, -2 }, { 1732, 10, -2 }, { 313, 10, -2 }, { -62, 10, -1 }, { -23, 10, -2 }, { -9, 10, -1 }, { 8, 10, -2 }, { -26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 759838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 40, 92, 2, 63, 102, 82, 43, 5, 6, 89, 101, 59, 13, 35, 14, 45, 31, 22, 54, 46, 104, 4, 78, 3, 51, 91, 15, 25, 85, 86, 83, 38, 23, 67, 10, 21, 32, 62, 17, 77, 98, 41, 71, 44, 27, 48, 19, 28, 105, 33, 24, 64, 61, 9, 72, 57, 20, 29, 97, 52, 8, 75, 70, 80, 49, 11, 53, 7, 88, 42, 69, 96, 76, 79, 47, 37, 95, 18, 30, 65, 84, 58, 34, 36, 55, 100, 81, 90, 26, 50, 16, 93, 68, 74, 73, 99, 87, 39, 56, 103, 12, 94, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.76", "13 0.51", "16 0.65", "17 0.2", "19 0.2", "2 -0.76", "20 0.51", "47 0.15", "48 0.15", "52 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 18 hydrophobe", "3 1 2 16 cation", "5 1 2 16 17 19 rings" } } }, count { heavy-atom 20, 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 } } }