PC-Compounds ::= { { id { id cid 71150908 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 16, 34, 16, 4, 7, 8, 17, 5, 6, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23, 13, 24, 14, 25, 26, 27, 28, 29, 30, 31, 15, 32, 15, 33, 16 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 42934, 10, -4 }, { 44693, 10, -4 }, { -26357, 10, -4 }, { -19633, 10, -4 }, { -4819, 10, -4 }, { -26355, 10, -4 }, { -22931, 10, -4 }, { -23523, 10, -4 }, { 2054, 10, -4 }, { 2257, 10, -4 }, { -41429, 10, -4 }, { -19794, 10, -4 }, { 16001, 10, -4 }, { 16205, 10, -4 }, { 23077, 10, -4 }, { 3762, 10, -3 }, { -37224, 10, -4 }, { -12501, 10, -4 }, { -29178, 10, -4 }, { -24777, 10, -4 }, { -13051, 10, -4 }, { -25862, 10, -4 }, { -29693, 10, -4 }, { -33, 10, -2 }, { -2954, 10, -4 }, { -46213, 10, -4 }, { -44623, 10, -4 }, { -45295, 10, -4 }, { -8898, 10, -4 }, { -23425, 10, -4 }, { -22307, 10, -4 }, { 21168, 10, -4 }, { 21315, 10, -4 }, { 52742, 10, -4 } }, y { { 213, 10, -4 }, { 388, 10, -4 }, { -13215, 10, -4 }, { 553, 10, -4 }, { 511, 10, -4 }, { 12355, 10, -4 }, { -21049, 10, -4 }, { -21804, 10, -4 }, { 601, 10, -4 }, { 374, 10, -4 }, { 1342, 10, -3 }, { 25997, 10, -4 }, { 557, 10, -4 }, { 331, 10, -4 }, { 423, 10, -4 }, { 345, 10, -4 }, { -11957, 10, -4 }, { -24382, 10, -4 }, { -30028, 10, -4 }, { -15061, 10, -4 }, { -24969, 10, -4 }, { -16286, 10, -4 }, { -30857, 10, -4 }, { 767, 10, -4 }, { 333, 10, -4 }, { 5353, 10, -4 }, { 22688, 10, -4 }, { 13518, 10, -4 }, { 25741, 10, -4 }, { 31792, 10, -4 }, { 31437, 10, -4 }, { 638, 10, -4 }, { 227, 10, -4 }, { 16, 10, -3 } }, z { { -12082, 10, -4 }, { 10579, 10, -4 }, { 42, 10, -4 }, { -3, 10, -3 }, { 88, 10, -4 }, { -191, 10, -4 }, { 12752, 10, -4 }, { -12369, 10, -4 }, { 12226, 10, -4 }, { -11932, 10, -4 }, { -321, 10, -4 }, { -67, 10, -4 }, { 12345, 10, -4 }, { -11815, 10, -4 }, { 323, 10, -4 }, { 451, 10, -4 }, { 349, 10, -4 }, { 12874, 10, -4 }, { 13468, 10, -4 }, { 21739, 10, -4 }, { -12837, 10, -4 }, { -21536, 10, -4 }, { -12251, 10, -4 }, { 21687, 10, -4 }, { -21475, 10, -4 }, { -5929, 10, -4 }, { -5224, 10, -4 }, { 9917, 10, -4 }, { 647, 10, -4 }, { 8492, 10, -4 }, { -9237, 10, -4 }, { 21906, 10, -4 }, { -21401, 10, -4 }, { -11886, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DAD3C00000001" }, { 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 { 478662, 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 { 30504, 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 { "10680689 15 18271812349672875558", "11543360 7 18339653346957315068", "12138202 97 18272645706445756319", "12236239 1 17603304847768663649", "124424 183 17775282729612120458", "12500047 106 18342732992489143959", "13296908 3 17703793630599450810", "13538477 17 18040155119577471161", "13581323 91 18334860498077318921", "13583140 156 17988627606848679282", "13760787 19 18411419497278268150", "13760787 5 15936410044309767934", "14289901 80 18341607178998495186", "15279307 12 17894345545143950083", "15309172 13 16008750190780923472", "15375358 24 17632857503566243860", "15653759 3 18201999953825280290", "15669948 3 18408879629364711843", "16945 1 18271226245540277025", "18175812 5 17917425453794024356", "18186145 218 17274832367567875982", "18534176 82 18201719539858647813", "19026448 4 18201721764957467336", "19026448 5 18187081767628355156", "19422 9 17894351094568561642", "200 152 16370728166757174347", "20279233 1 17632579344446762678", "20281475 54 17603581937605033202", "20524608 308 18272366464931407583", "20645476 183 17894631431573896913", "20645477 56 18341614784916435009", "20645477 70 16343423900047143812", "21061003 4 17060348460435372123", "21339142 149 18334293184278902155", "21524375 3 18193834834907749217", "22094290 60 18412548738321280094", "23402539 116 18341321220171171973", "23419403 2 14618225452353045999", "23493267 7 18060141985927966298", "23526113 38 17489027033215068447", "23557571 272 18271817842530001764", "23559900 14 18131070399294945926", "23598288 3 18190759694095104383", "25 1 17201923622502013721", "2748010 2 16701157828931331760", "4175511 318 18272931600664492917", "633830 44 17313395504518783614", "69090 78 18339359665435538133", "77492 1 17676204675754743944", "81228 2 18339918320743384441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 719, 10, -2 }, { 197, 10, -2 }, { 131, 10, -2 }, { 603, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 7, 10, -2 }, { -312, 10, -2 }, { 2, 10, -2 }, { 46, 10, -2 }, { 42, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 652626, 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 { 1843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 3 } } } } }, 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 { "19", "1 -0.65", "10 -0.15", "11 0.14", "12 0.14", "13 -0.15", "14 -0.15", "15 0.09", "16 0.63", "2 -0.57", "24 0.15", "25 0.15", "3 0.14", "32 0.15", "33 0.15", "34 0.5", "4 -0.17", "5 0.03", "6 -0.28", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 1 2 16 anion", "3 3 7 8 hydrophobe", "3 6 11 12 hydrophobe", "6 5 9 10 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }