PC-Compound ::= { id { id cid 54702899 }, 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 }, element { cl, cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 16, 21, 12, 31, 10, 20, 10, 13, 14, 20, 32, 33, 9, 10, 12, 11, 22, 23, 16, 17, 15, 20, 24, 25, 15, 26, 27, 18, 19, 28, 21, 29, 21, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -23701, 10, -4 }, { -4875, 10, -3 }, { 4807, 10, -4 }, { 6701, 10, -4 }, { 2378, 10, -3 }, { 24895, 10, -4 }, { 44984, 10, -4 }, { 4379, 10, -4 }, { -9407, 10, -4 }, { 12003, 10, -4 }, { -19291, 10, -4 }, { 10375, 10, -4 }, { 33025, 10, -4 }, { 30419, 10, -4 }, { 23702, 10, -4 }, { -26185, 10, -4 }, { -21512, 10, -4 }, { -35297, 10, -4 }, { -30622, 10, -4 }, { 33211, 10, -4 }, { -37516, 10, -4 }, { -13114, 10, -4 }, { -8776, 10, -4 }, { 28861, 10, -4 }, { 43134, 10, -4 }, { 40465, 10, -4 }, { 28334, 10, -4 }, { -16364, 10, -4 }, { -40681, 10, -4 }, { -3227, 10, -3 }, { 11057, 10, -4 }, { 52594, 10, -4 }, { 46432, 10, -4 } }, y { { 3446, 10, -4 }, { 21279, 10, -4 }, { -34495, 10, -4 }, { 5011, 10, -4 }, { 22855, 10, -4 }, { -933, 10, -4 }, { 27942, 10, -4 }, { -14832, 10, -4 }, { -16442, 10, -4 }, { -2654, 10, -4 }, { -6879, 10, -4 }, { -23085, 10, -4 }, { 10491, 10, -4 }, { -9804, 10, -4 }, { -20533, 10, -4 }, { 2422, 10, -4 }, { -7473, 10, -4 }, { 11129, 10, -4 }, { 1237, 10, -4 }, { 20778, 10, -4 }, { 10538, 10, -4 }, { -26603, 10, -4 }, { -15975, 10, -4 }, { 15237, 10, -4 }, { 7003, 10, -4 }, { -7707, 10, -4 }, { -27307, 10, -4 }, { -14715, 10, -4 }, { 18391, 10, -4 }, { 644, 10, -4 }, { -38717, 10, -4 }, { 26224, 10, -4 }, { 35286, 10, -4 } }, z { { -28427, 10, -4 }, { 15744, 10, -4 }, { 10178, 10, -4 }, { -16788, 10, -4 }, { 11073, 10, -4 }, { -355, 10, -3 }, { 3785, 10, -4 }, { -3922, 10, -4 }, { -9642, 10, -4 }, { -8737, 10, -4 }, { -3592, 10, -4 }, { 4888, 10, -4 }, { -7585, 10, -4 }, { 5468, 10, -4 }, { 9717, 10, -4 }, { -11374, 10, -4 }, { 10167, 10, -4 }, { -5397, 10, -4 }, { 16144, 10, -4 }, { 3487, 10, -4 }, { 8362, 10, -4 }, { -7684, 10, -4 }, { -2055, 10, -3 }, { -16532, 10, -4 }, { -9996, 10, -4 }, { 8974, 10, -4 }, { 16809, 10, -4 }, { 16416, 10, -4 }, { -11451, 10, -4 }, { 26872, 10, -4 }, { 16305, 10, -4 }, { -2707, 10, -4 }, { 10635, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B33300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524276, 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 { 30447, 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 { "10042902 136 12035720982221802704", "10165383 225 18042711471005700110", "10366900 7 17895483514072398163", "10382601 240 18040991852411132200", "10498660 4 15840980058585664513", "11640471 11 18059565867625972831", "12390115 104 18119256297009848732", "12549972 3 16808402874628887589", "12633257 1 18041842800979972803", "12788726 201 17702929470590390007", "12824470 246 12540705816455509221", "12892183 10 18188789279232634609", "13134695 92 17830718873081857726", "13140716 1 18333726914384761346", "13464514 151 18270967955192500048", "14142880 1 18267020733975982165", "14178342 30 17895765121950430763", "14251764 38 17270302534233673200", "14251764 75 18271824435632609497", "15238133 3 18050302374582140248", "15342168 16 18343025467362493733", "15475509 8 18057335990064163118", "16945 1 18118672240980603254", "17980427 23 17630015227749701178", "1813 80 17339572483716207566", "18186145 218 18410013256165646630", "19049666 15 16881313668252290503", "20510252 161 17254267346853047410", "21033648 29 17313380072727864605", "21041028 32 17761775061883039330", "21503847 285 18201167546340411776", "21731228 192 18260833751602173546", "21756936 100 18128541646762331696", "21864079 5 18202850950071569625", "22122407 14 18054525620974275897", "22182937 141 18196377145892344928", "23559900 14 16443904929934836783", "2748010 2 17749660818814318806", "283562 15 17832978730591969146", "2838139 119 17488456572139884976", "392239 28 17978804720137191747", "469060 322 17752762713046711519", "474 4 18341608200710127195", "495365 180 17970884735696779871", "5262128 65 10375870779378029479", "5895379 119 16914269364304383344", "633830 44 18343867723186377044", "7615 1 17987495092180484847", "81228 2 17538852781587027014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40834, 10, -2 }, { 805, 10, -2 }, { 299, 10, -2 }, { 188, 10, -2 }, { 234, 10, -2 }, { 1, 10, -2 }, { 98, 10, -2 }, { 691, 10, -2 }, { -265, 10, -2 }, { -303, 10, -2 }, { -134, 10, -2 }, { 186, 10, -2 }, { 16, 10, -2 }, { -86, 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 { 855133, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 153, 163, 113, 72, 166, 121, 40, 85, 119, 62, 104, 154, 71, 92, 37, 110, 158, 146, 105, 88, 122, 16, 120, 165, 100, 87, 39, 159, 49, 149, 136, 164, 15, 89, 43, 141, 68, 117, 142, 96, 56, 81, 152, 101, 76, 42, 54, 145, 130, 150, 97, 118, 66, 95, 155, 67, 36, 59, 124, 132, 114, 14, 139, 12, 33, 50, 58, 25, 123, 8, 74, 156, 151, 127, 148, 69, 46, 47, 126, 31, 55, 116, 28, 143, 83, 161, 157, 162, 144, 84, 135, 18, 108, 52, 167, 82, 26, 7, 147, 51, 21, 112, 79, 9, 111, 115, 34, 138, 73, 98, 78, 41, 29, 64, 93, 4, 13, 99, 129, 103, 22, 65, 23, 134, 45, 106, 6, 44, 38, 80, 137, 30, 61, 60, 94, 102, 91, 20, 11, 107, 17, 140, 32, 75, 90, 27, 131, 63, 125, 3, 128, 5, 109, 77, 35, 19, 10, 48, 70, 2, 133, 24, 53, 57, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.18", "10 0.62", "11 -0.14", "12 0.08", "13 0.36", "14 -0.04", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.57", "21 0.18", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.37", "33 0.37", "4 -0.57", "5 -0.57", "6 -0.47", "7 -0.8", "8 -0.12", "9 0.28" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 11 16 17 18 19 21 rings", "6 6 8 10 12 14 15 rings" } } }, count { heavy-atom 21, 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 9 } }