PC-Compounds ::= { { id { id cid 56460554 }, 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 }, element { cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 17, 11, 13, 9, 10, 12, 11, 14, 24, 7, 8, 11, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 15, 16, 14, 19, 20, 17, 34, 18, 35, 21, 21, 36, 22, 37, 23, 38, 24, 23, 39, 40 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, 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 }, conformers { { x { { 55128, 10, -4 }, { -4035, 10, -3 }, { 14686, 10, -4 }, { -32866, 10, -4 }, { 82041, 10, -4 }, { -13819, 10, -4 }, { -6836, 10, -4 }, { -6191, 10, -4 }, { 7868, 10, -4 }, { 8484, 10, -4 }, { -28479, 10, -4 }, { 28578, 10, -4 }, { -52688, 10, -4 }, { -46734, 10, -4 }, { 34488, 10, -4 }, { 36509, 10, -4 }, { 48328, 10, -4 }, { 50348, 10, -4 }, { -6663, 10, -3 }, { -55052, 10, -4 }, { 56259, 10, -4 }, { -74633, 10, -4 }, { -68941, 10, -4 }, { 70502, 10, -4 }, { -13113, 10, -4 }, { -11928, 10, -4 }, { -7487, 10, -4 }, { -6782, 10, -4 }, { -1083, 10, -3 }, { 8578, 10, -4 }, { 12476, 10, -4 }, { 13539, 10, -4 }, { 9273, 10, -4 }, { 28313, 10, -4 }, { 32265, 10, -4 }, { 56383, 10, -4 }, { -71144, 10, -4 }, { -50711, 10, -4 }, { -85449, 10, -4 }, { -75325, 10, -4 } }, y { { 26235, 10, -4 }, { -15552, 10, -4 }, { -4443, 10, -4 }, { 6067, 10, -4 }, { 2013, 10, -4 }, { -8457, 10, -4 }, { -10109, 10, -4 }, { 1841, 10, -4 }, { -1395, 10, -3 }, { -2116, 10, -4 }, { -4864, 10, -4 }, { -2944, 10, -4 }, { -4817, 10, -4 }, { 6239, 10, -4 }, { 9321, 10, -4 }, { -13723, 10, -4 }, { 10809, 10, -4 }, { -12235, 10, -4 }, { -6086, 10, -4 }, { 16368, 10, -4 }, { 3, 10, -3 }, { 4079, 10, -4 }, { 15168, 10, -4 }, { 1126, 10, -4 }, { -18116, 10, -4 }, { -17757, 10, -4 }, { -728, 10, -4 }, { 11736, 10, -4 }, { 2796, 10, -4 }, { -24087, 10, -4 }, { -14022, 10, -4 }, { 5846, 10, -4 }, { -11248, 10, -4 }, { 17788, 10, -4 }, { -23458, 10, -4 }, { -20752, 10, -4 }, { -14716, 10, -4 }, { 25074, 10, -4 }, { 3292, 10, -4 }, { 22976, 10, -4 } }, z { { 59, 10, -2 }, { 8415, 10, -4 }, { 802, 10, -4 }, { -3493, 10, -4 }, { -3829, 10, -4 }, { 3818, 10, -4 }, { -9761, 10, -4 }, { 12291, 10, -4 }, { -8049, 10, -4 }, { 13918, 10, -4 }, { 23, 10, -2 }, { -106, 10, -4 }, { 2954, 10, -4 }, { -3196, 10, -4 }, { 2929, 10, -4 }, { -4043, 10, -4 }, { 2027, 10, -4 }, { -4948, 10, -4 }, { 4035, 10, -4 }, { -8443, 10, -4 }, { -191, 10, -3 }, { -1239, 10, -4 }, { -7401, 10, -4 }, { -2971, 10, -4 }, { 903, 10, -3 }, { -15751, 10, -4 }, { -15437, 10, -4 }, { 7565, 10, -4 }, { 22185, 10, -4 }, { -3912, 10, -4 }, { -18006, 10, -4 }, { 19502, 10, -4 }, { 19953, 10, -4 }, { 5855, 10, -4 }, { -6328, 10, -4 }, { -8002, 10, -4 }, { 8832, 10, -4 }, { -13276, 10, -4 }, { -508, 10, -4 }, { -11445, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D850A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 626049, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35594, 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 18186519929639037937", "10066227 112 18413106169384319657", "10299344 5 13183021817393235868", "106641 1 13695595459344336581", "10670039 82 18060420171108032425", "10835480 77 18411418392949219219", "11315181 36 18344150289590988121", "11719270 70 18272084964496798486", "11991303 11 17489019461414788007", "12091667 2 18187367640836531171", "12236239 1 16732984207131952891", "12516196 113 9583517616088986551", "12838862 33 17846486033939712474", "13288520 33 11671778270194412147", "13533116 47 16486978337267148110", "13540713 4 16485262170671238666", "13540713 5 16485024435741690803", "13685833 64 9007062370123248268", "13911987 19 17561085825975918967", "13968360 50 17632579314577729854", "14123256 10 17203891855251740394", "14251764 18 13912324585825518034", "14251764 46 17704073992636377827", "14556957 393 16988577817595348673", "14849402 71 16298965258593614316", "14933364 13 18408323285144870765", "15131766 46 17974853080217458268", "15183329 4 18272933799592796721", "15461852 350 18342739654521724703", "15716309 27 8718822089903435641", "15849732 13 18412827992842123252", "18222031 100 14405185075206929578", "18335252 114 18201714068265900820", "18335252 98 18408891745953289907", "19377110 9 15285349605330717017", "20157964 124 18272934916890805414", "2026 5 14834744387957328460", "20281389 69 18260264144554834497", "21033648 29 18337663230684382160", "21150785 3 14620792712892120018", "21641784 216 17560817510394765649", "21792934 111 18343858928380719256", "21792961 116 18273219676995492098", "22224240 67 15068624898286169072", "23035841 295 13254795733558275495", "23522609 53 16701482146370481329", "23536379 177 18260548904960058619", "23559900 14 18341890813858439739", "23569914 2 17614790375887077917", "23569943 247 13397259416177170140", "23576562 1 17702932773077543621", "249057 3 17989488550497117220", "255183 451 17272588122940068126", "2838139 119 18411411821697177725", "2916195 48 18260545628427298481", "29717793 49 16917076555677712252", "3004659 81 18202845453088099562", "335352 9 18202569489002712228", "3383291 50 12823001063601743357", "34797466 226 18343306963534349239", "3545911 37 18408886239103193482", "3633792 109 17988932128524863330", "4073 2 17895198860925533546", "4325135 7 17203611475650082340", "5385378 56 16153703172404879707", "5758199 1 16515404070897153088", "59682541 35 14779274124117949213", "59755656 520 17821723970439993138" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48468, 10, -2 }, { 2254, 10, -2 }, { 174, 10, -2 }, { 99, 10, -2 }, { 87, 10, -2 }, { 7, 10, -1 }, { 12, 10, -2 }, { 747, 10, -2 }, { -296, 10, -2 }, { 59, 10, -2 }, { -4, 10, -2 }, { -3, 10, -1 }, { -4, 10, -2 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1037301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 52, 93, 60, 32, 79, 9, 80, 61, 36, 28, 27, 18, 67, 10, 40, 87, 88, 98, 64, 59, 65, 26, 53, 101, 82, 103, 74, 44, 69, 6, 94, 107, 39, 50, 70, 68, 86, 19, 91, 5, 57, 81, 63, 97, 42, 47, 78, 30, 38, 51, 54, 17, 105, 31, 41, 95, 49, 34, 4, 90, 16, 43, 75, 83, 15, 62, 84, 55, 3, 48, 23, 13, 2, 100, 35, 25, 104, 96, 76, 37, 73, 72, 85, 7, 106, 71, 21, 89, 12, 24, 58, 20, 77, 33, 102, 92, 56, 8, 29, 66, 46, 14, 45, 11, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.18", "10 0.37", "11 0.2", "12 0.1", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.07", "22 -0.15", "23 -0.15", "24 0.48", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.56", "6 0.18", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 2 4 11 13 14 rings", "6 12 15 16 17 18 21 rings", "6 13 14 19 20 22 23 rings", "6 3 6 7 8 9 10 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 } } }