PC-Compounds ::= { { id { id cid 26895 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 8, 14, 15, 11, 5, 6, 7, 11, 9, 10, 19, 8, 20, 21, 12, 13, 22, 23, 24, 25, 26, 27, 28, 29, 16, 30, 17, 31, 32, 33, 34, 35, 36, 37, 18, 38, 18, 39 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 11, parity any, 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 }, conformers { { x { { -46868, 10, -4 }, { 30115, 10, -4 }, { 12067, 10, -4 }, { 5185, 10, -4 }, { 4048, 10, -4 }, { 16749, 10, -4 }, { -823, 10, -3 }, { 19153, 10, -4 }, { -6905, 10, -4 }, { 17204, 10, -4 }, { 8969, 10, -4 }, { -14917, 10, -4 }, { -12673, 10, -4 }, { 32788, 10, -4 }, { 27029, 10, -4 }, { -27012, 10, -4 }, { -24767, 10, -4 }, { -31937, 10, -4 }, { 1308, 10, -4 }, { 26207, 10, -4 }, { 1459, 10, -3 }, { 10015, 10, -4 }, { 21802, 10, -4 }, { -7744, 10, -4 }, { -4699, 10, -4 }, { -16735, 10, -4 }, { 21275, 10, -4 }, { 15605, 10, -4 }, { 24797, 10, -4 }, { -11562, 10, -4 }, { -7263, 10, -4 }, { 41395, 10, -4 }, { 35357, 10, -4 }, { 24193, 10, -4 }, { 28018, 10, -4 }, { 34287, 10, -4 }, { 17054, 10, -4 }, { -32499, 10, -4 }, { -28479, 10, -4 } }, y { { 19651, 10, -4 }, { 19615, 10, -4 }, { -19704, 10, -4 }, { -10229, 10, -4 }, { -22446, 10, -4 }, { -598, 10, -4 }, { -2525, 10, -4 }, { 11478, 10, -4 }, { -32548, 10, -4 }, { -30136, 10, -4 }, { -15534, 10, -4 }, { -1438, 10, -4 }, { 2785, 10, -4 }, { 30905, 10, -4 }, { 24386, 10, -4 }, { 5509, 10, -4 }, { 9734, 10, -4 }, { 11094, 10, -4 }, { -18616, 10, -4 }, { -6159, 10, -4 }, { 2532, 10, -4 }, { 17465, 10, -4 }, { 7927, 10, -4 }, { -40405, 10, -4 }, { -37436, 10, -4 }, { -27811, 10, -4 }, { -33997, 10, -4 }, { -38702, 10, -4 }, { -2389, 10, -3 }, { -5567, 10, -4 }, { 1917, 10, -4 }, { 36679, 10, -4 }, { 27363, 10, -4 }, { 37659, 10, -4 }, { 16463, 10, -4 }, { 32009, 10, -4 }, { 28876, 10, -4 }, { 6494, 10, -4 }, { 14045, 10, -4 } }, z { { 148, 10, -4 }, { -73, 10, -3 }, { 23548, 10, -4 }, { -253, 10, -4 }, { -10333, 10, -4 }, { -4766, 10, -4 }, { -145, 10, -4 }, { 4459, 10, -4 }, { -6419, 10, -4 }, { -12464, 10, -4 }, { 13165, 10, -4 }, { 11738, 10, -4 }, { -11942, 10, -4 }, { 8184, 10, -4 }, { -14212, 10, -4 }, { 11831, 10, -4 }, { -11849, 10, -4 }, { 38, 10, -4 }, { -2025, 10, -3 }, { -5163, 10, -4 }, { -15023, 10, -4 }, { 5426, 10, -4 }, { 14484, 10, -4 }, { -14013, 10, -4 }, { 3124, 10, -4 }, { -5657, 10, -4 }, { -307, 10, -3 }, { -19113, 10, -4 }, { -17253, 10, -4 }, { 21165, 10, -4 }, { -21294, 10, -4 }, { 4627, 10, -4 }, { 18231, 10, -4 }, { 8998, 10, -4 }, { -21693, 10, -4 }, { -1731, 10, -3 }, { -14922, 10, -4 }, { 21164, 10, -4 }, { -21111, 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 "0000690F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 540216, 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 { 20297, 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 { "11833330 49 17404855346416326974", "12173636 292 18126848424150711149", "12326174 3 18191023396011925274", "12633257 1 16443335507429141192", "12788726 201 17469884849450564668", "13134695 92 17537408770315434166", "13681431 1 18050855411877480438", "13911987 19 17834435278603737126", "13955234 65 18269845220497356243", "14115302 16 17202472296042035783", "14142880 1 18046332308756536021", "14178342 30 17096103458275228241", "14817 1 16098495340823292618", "14955137 171 18266737978983427554", "15906896 17 17901392512824337466", "16945 1 18197800820092598158", "17134986 127 18413393150345690652", "1813 80 17125938486698255766", "19765921 60 17988916803796857641", "19786989 88 18338224965304320845", "20723712 36 18197476460188996034", "21296965 12 18263364848701459204", "21330990 113 17553507050786378955", "21524375 3 18335699511227527024", "21731228 192 18115866467916574352", "2255824 54 18057043502200455415", "23419403 2 17398171153576065354", "23557571 272 17192356041821717420", "23558518 356 18118398682055730830", "23559900 14 18126284147779998911", "3060560 45 18198060283303992511", "31174 14 17823976732515600233", "3286 77 17316477302456741697", "350125 39 18269285727818742734", "394222 165 18335412469820389713", "474 4 18343580715964903665", "495365 180 18336825278396753917", "7364860 26 18268996379755242461", "81228 2 17542784660863365608", "84936 182 18131631149502932249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36234, 10, -2 }, { 568, 10, -2 }, { 388, 10, -2 }, { 161, 10, -2 }, { 509, 10, -2 }, { 84, 10, -2 }, { 49, 10, -2 }, { -628, 10, -2 }, { -1, 10, -1 }, { -376, 10, -2 }, { -68, 10, -2 }, { -45, 10, -2 }, { 48, 10, -2 }, { 9, 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 { 724977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 36, 22, 37, 23, 24, 35, 32, 27, 13, 30, 34, 5, 6, 8, 26, 29, 19, 17, 31, 16, 15, 3, 21, 28, 14, 33, 4, 7, 25, 12, 18, 20, 10, 11, 2 } } } } }, 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 -0.18", "11 0.36", "12 -0.15", "13 -0.15", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.81", "3 -0.56", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 0.34", "7 -0.14", "8 0.27" } }, { 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 { 5, 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 { "4", "1 2 cation", "1 3 acceptor", "3 5 9 10 hydrophobe", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }