PC-Compounds ::= { { id { id cid 59242113 }, 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, o, o, n, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 22, 22, 22, 23, 23, 23 }, aid2 { 21, 13, 22, 20, 23, 8, 9, 12, 8, 21, 10, 21, 8, 10, 11, 15, 16, 14, 13, 24, 25, 26, 27, 17, 17, 28, 18, 29, 19, 30, 31, 20, 32, 20, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { -9952, 10, -4 }, { -34622, 10, -4 }, { 55908, 10, -4 }, { 5164, 10, -4 }, { -262, 10, -3 }, { -24889, 10, -4 }, { -17342, 10, -4 }, { -5229, 10, -4 }, { 18097, 10, -4 }, { -27163, 10, -4 }, { -19829, 10, -4 }, { 2952, 10, -4 }, { -32165, 10, -4 }, { -39419, 10, -4 }, { 28986, 10, -4 }, { 19916, 10, -4 }, { -4197, 10, -3 }, { 41692, 10, -4 }, { 32621, 10, -4 }, { 4351, 10, -3 }, { -12742, 10, -4 }, { -47495, 10, -4 }, { 66592, 10, -4 }, { -12299, 10, -4 }, { -7627, 10, -4 }, { 6448, 10, -4 }, { 8068, 10, -4 }, { -47253, 10, -4 }, { 28117, 10, -4 }, { 11587, 10, -4 }, { -5181, 10, -3 }, { 49714, 10, -4 }, { 33975, 10, -4 }, { -47706, 10, -4 }, { -49163, 10, -4 }, { -55455, 10, -4 }, { 7571, 10, -3 }, { 65109, 10, -4 }, { 68226, 10, -4 } }, y { { 45251, 10, -4 }, { -30215, 10, -4 }, { -6592, 10, -4 }, { -372, 10, -4 }, { 21036, 10, -4 }, { 24065, 10, -4 }, { 2075, 10, -4 }, { 7858, 10, -4 }, { -1944, 10, -4 }, { 10853, 10, -4 }, { -11724, 10, -4 }, { -5649, 10, -4 }, { -16869, 10, -4 }, { 5432, 10, -4 }, { -4822, 10, -4 }, { -624, 10, -4 }, { -8278, 10, -4 }, { -6384, 10, -4 }, { -2185, 10, -4 }, { -5065, 10, -4 }, { 28439, 10, -4 }, { -3476, 10, -3 }, { -9526, 10, -4 }, { -18723, 10, -4 }, { -5674, 10, -4 }, { -16005, 10, -4 }, { 567, 10, -4 }, { 11953, 10, -4 }, { -5817, 10, -4 }, { 1528, 10, -4 }, { -11534, 10, -4 }, { -8583, 10, -4 }, { -1166, 10, -4 }, { -45615, 10, -4 }, { -32893, 10, -4 }, { -30559, 10, -4 }, { -10415, 10, -4 }, { -19154, 10, -4 }, { -1356, 10, -4 } }, z { { -1637, 10, -4 }, { -297, 10, -4 }, { -11785, 10, -4 }, { 10329, 10, -4 }, { 4444, 10, -4 }, { -4249, 10, -4 }, { 1629, 10, -4 }, { 5319, 10, -4 }, { 4695, 10, -4 }, { -3244, 10, -4 }, { 2634, 10, -4 }, { 23856, 10, -4 }, { -1229, 10, -4 }, { -7037, 10, -4 }, { 12924, 10, -4 }, { -9072, 10, -4 }, { -6068, 10, -4 }, { 7387, 10, -4 }, { -1461, 10, -3 }, { -638, 10, -3 }, { -352, 10, -4 }, { -4461, 10, -4 }, { -2793, 10, -4 }, { 6147, 10, -4 }, { 2674, 10, -3 }, { 24714, 10, -4 }, { 313, 10, -2 }, { -10857, 10, -4 }, { 23698, 10, -4 }, { -15714, 10, -4 }, { -9268, 10, -4 }, { 1435, 10, -3 }, { -25343, 10, -4 }, { -3041, 10, -4 }, { -15124, 10, -4 }, { 1781, 10, -4 }, { -879, 10, -3 }, { 2213, 10, -4 }, { 4316, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0387F68100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1088112, 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 { 35694, 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 { "10411042 1 18266740358537649591", "11049842 53 17547273515720524474", "11056379 131 18339362946627288364", "11640471 11 17533503326610067320", "11796584 16 18127131879935909846", "12107183 9 17324918163197780778", "12173636 292 17905878193901416397", "12236239 1 17749107747100561202", "12363563 72 18340208612898037783", "12553582 1 18336537292333849771", "12714826 92 18060135418822795842", "12788726 201 18261670368392317321", "13009979 54 17679273335509583627", "13103583 49 14404910231760327271", "13540713 4 18120919862740187917", "13544653 18 17275106153936091218", "13583140 156 17916001492495828058", "14251757 5 18408602531265871501", "14386348 63 17632577145360418022", "14790565 3 18050846620676518337", "15842332 3 17679289785466058808", "15961568 22 18336819918631645960", "16752209 62 18191285123351325593", "17349148 13 17603586322798011760", "1813 80 18198911486072247163", "200 152 17894916230538984850", "20300324 65 18334862684353030516", "20775438 99 17112116998683590091", "20871999 31 18408038516023319559", "21033650 10 18047497547022885348", "21065201 7 18270956826858474298", "21307412 95 18271236210334494151", "2297311 6 18411985753860570319", "23379529 103 18270406121298307390", "23402539 116 18333452028182872670", "23557571 272 18130224857093315088", "23559900 14 18340759399519940048", "238078 22 18409448094135379473", "266924 1 17823409410058638298", "2838139 119 14923934665740120278", "335352 9 18410287031004597431", "4280585 95 18410283744289044212", "4921388 177 18129107735851517248", "495365 180 12901810740917249488", "531348 171 18121227485267150782", "57124632 79 9581872738615524215", "59755656 520 17770793307471893273", "621550 5 17989204884190612161", "6669772 16 17260193714121449108", "7495541 125 17775283885586051218", "7970288 3 18268146642136318615", "84936 182 7923986246665487439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44852, 10, -2 }, { 1098, 10, -2 }, { 364, 10, -2 }, { 13, 10, -1 }, { 1378, 10, -2 }, { 314, 10, -2 }, { 49, 10, -2 }, { -864, 10, -2 }, { -386, 10, -2 }, { -615, 10, -2 }, { -41, 10, -2 }, { 1, 10, 0 }, { -26, 10, -2 }, { -8, 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 { 968972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2497, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 21, 20, 24, 7, 12, 23, 15, 2, 19, 22, 17, 13, 1, 18, 10, 4, 8, 6, 11, 16, 5, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.31", "11 -0.15", "12 0.37", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.8", "22 0.28", "23 0.28", "24 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.62", "6 -0.62", "8 0.41", "9 0.1" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "3 4 5 8 cation", "3 5 6 21 cation", "6 5 6 7 8 10 21 rings", "6 7 10 11 13 14 17 rings", "6 9 15 16 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }