PC-Compounds ::= { { id { id cid 10019039 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 15, 22, 24, 5, 13, 18, 5, 15, 17, 6, 7, 9, 11, 14, 8, 10, 25, 12, 16, 26, 10, 27, 28, 29, 30, 15, 31, 32, 13, 33, 34, 35, 36, 19, 37, 17, 20, 21, 19, 38, 39, 40, 23, 41, 22, 42, 23, 43, 44, 45, 46 }, order { 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, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 6, below 7, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 16, below 26, 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 }, conformers { { x { { 2614, 10, -4 }, { 46785, 10, -4 }, { -17958, 10, -4 }, { -1798, 10, -4 }, { -13938, 10, -4 }, { -23875, 10, -4 }, { -12112, 10, -4 }, { -238, 10, -4 }, { -21211, 10, -4 }, { -11346, 10, -4 }, { -1963, 10, -3 }, { -4239, 10, -4 }, { -8671, 10, -4 }, { -38286, 10, -4 }, { -4757, 10, -4 }, { 12218, 10, -4 }, { 11189, 10, -4 }, { -31815, 10, -4 }, { -41833, 10, -4 }, { 24844, 10, -4 }, { 22948, 10, -4 }, { 3546, 10, -3 }, { 36417, 10, -4 }, { 59233, 10, -4 }, { -21017, 10, -4 }, { 1761, 10, -4 }, { -30465, 10, -4 }, { -17041, 10, -4 }, { -1311, 10, -4 }, { -14165, 10, -4 }, { -21642, 10, -4 }, { -24318, 10, -4 }, { -1247, 10, -3 }, { 4071, 10, -4 }, { 205, 10, -4 }, { -13002, 10, -4 }, { -45971, 10, -4 }, { -32457, 10, -4 }, { -3503, 10, -3 }, { -52365, 10, -4 }, { 25682, 10, -4 }, { 22755, 10, -4 }, { 45798, 10, -4 }, { 67159, 10, -4 }, { 60419, 10, -4 }, { 6061, 10, -3 } }, y { { 30498, 10, -4 }, { 10154, 10, -4 }, { -7246, 10, -4 }, { 7575, 10, -4 }, { -558, 10, -4 }, { 9974, 10, -4 }, { -10297, 10, -4 }, { -19247, 10, -4 }, { 10261, 10, -4 }, { -1168, 10, -4 }, { 22786, 10, -4 }, { -27232, 10, -4 }, { -18126, 10, -4 }, { 6942, 10, -4 }, { 21138, 10, -4 }, { -11119, 10, -4 }, { 1958, 10, -4 }, { -12303, 10, -4 }, { -3236, 10, -4 }, { -16857, 10, -4 }, { 8997, 10, -4 }, { 3176, 10, -4 }, { -9711, 10, -4 }, { 364, 10, -3 }, { -16601, 10, -4 }, { -26107, 10, -4 }, { 8718, 10, -4 }, { 19835, 10, -4 }, { 291, 10, -3 }, { -6442, 10, -4 }, { 31784, 10, -4 }, { 23801, 10, -4 }, { -34023, 10, -4 }, { -33559, 10, -4 }, { -13614, 10, -4 }, { -24301, 10, -4 }, { 13254, 10, -4 }, { -22026, 10, -4 }, { -13889, 10, -4 }, { -5206, 10, -4 }, { -26943, 10, -4 }, { 19007, 10, -4 }, { -14795, 10, -4 }, { 10623, 10, -4 }, { -5282, 10, -4 }, { 1481, 10, -4 } }, z { { -738, 10, -3 }, { -4393, 10, -4 }, { -12987, 10, -4 }, { -2637, 10, -4 }, { -444, 10, -4 }, { 4793, 10, -4 }, { 11143, 10, -4 }, { 7586, 10, -4 }, { 20154, 10, -4 }, { 23356, 10, -4 }, { -2551, 10, -4 }, { -5052, 10, -4 }, { -16736, 10, -4 }, { 1771, 10, -4 }, { -4662, 10, -4 }, { 4475, 10, -4 }, { -814, 10, -4 }, { -12668, 10, -4 }, { -6156, 10, -4 }, { 662, 10, -3 }, { -3695, 10, -4 }, { -1472, 10, -4 }, { 3676, 10, -4 }, { -1926, 10, -4 }, { 12494, 10, -4 }, { 15905, 10, -4 }, { 2584, 10, -3 }, { 23479, 10, -4 }, { 24965, 10, -4 }, { 32527, 10, -4 }, { 3342, 10, -4 }, { -12409, 10, -4 }, { -2486, 10, -4 }, { -8409, 10, -4 }, { -21337, 10, -4 }, { -24712, 10, -4 }, { 6139, 10, -4 }, { -7627, 10, -4 }, { -23035, 10, -4 }, { -7921, 10, -4 }, { 10588, 10, -4 }, { -7859, 10, -4 }, { 561, 10, -3 }, { -4812, 10, -4 }, { -8167, 10, -4 }, { 8724, 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 "0098E0DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 926096, 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 { 48698, 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 { "10863032 1 18341887459816106659", "10871710 139 18409449163313555405", "10906281 52 18043835120576954829", "10948715 1 18192430771280262529", "10967382 1 18334858311944259456", "11315181 36 17704077322217201144", "11578080 2 17769898416929377401", "12011746 2 18334296470018716572", "12173636 292 17274256115557433225", "12236239 1 18344145878121615059", "12403814 3 18340764845728011665", "12592029 89 18268433442945549643", "13140716 1 18118135898460233512", "13224815 77 18334859385844241648", "13583140 156 15936407875367276744", "13994607 96 17822871873590172470", "14142880 1 18272379624537369929", "14787075 74 17822013159330493315", "14790565 3 18410017615173129053", "15183329 4 18261123963813495678", "15219462 58 17170693068182573842", "15309172 13 18339933614557656938", "16945 1 18115603555740589579", "17349148 13 17895181200235802578", "17492 54 18335406994106072679", "200 152 18410289224535347554", "20775438 99 15971264837372606967", "23198884 109 17418385683964614960", "23402539 116 18342450469661719670", "23419403 2 16117040094742319941", "23559900 14 17203601623348371026", "2748010 2 18045786684980514684", "296302 2 17312822666928050651", "34934 24 18334010575388763424", "4340502 62 16370725907314317561", "90525 40 18271241625549164823", "9709674 26 18261398780673109642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 738, 10, -2 }, { 25, 10, -1 }, { 146, 10, -2 }, { 949, 10, -2 }, { 27, 10, -2 }, { 58, 10, -2 }, { 13, 10, -1 }, { -1, 10, 0 }, { -48, 10, -2 }, { -59, 10, -2 }, { -104, 10, -2 }, { -22, 10, -2 }, { -93, 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 { 1076092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2428, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "11 0.06", "13 0.27", "14 -0.29", "15 0.57", "16 -0.14", "17 0.12", "18 0.41", "19 -0.29", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.28", "3 -0.81", "37 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.57", "6 0.14", "8 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 { 22, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "5 4 5 6 11 15 rings", "5 5 6 7 9 10 rings", "6 16 17 20 21 22 23 rings", "6 3 5 6 14 18 19 rings", "6 3 5 7 8 12 13 rings", "6 4 5 7 8 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }