PC-Compounds ::= { { id { id cid 53534834 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 21, 24, 16, 10, 11, 16, 21, 31, 20, 23, 7, 21, 24, 9, 10, 13, 12, 16, 15, 12, 14, 26, 17, 27, 19, 20, 18, 28, 18, 29, 30, 22, 32, 33, 23, 34, 35, 25, 36, 37, 38 }, order { single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 41509, 10, -4 }, { 18405, 10, -4 }, { -27, 10, -1 }, { 21598, 10, -4 }, { -49522, 10, -4 }, { 4404, 10, -3 }, { 56525, 10, -4 }, { -5762, 10, -4 }, { 1, 10, -4 }, { -19484, 10, -4 }, { -21054, 10, -4 }, { -7717, 10, -4 }, { 1783, 10, -4 }, { -29779, 10, -4 }, { -25204, 10, -4 }, { 14097, 10, -4 }, { -4195, 10, -4 }, { -17706, 10, -4 }, { -27231, 10, -4 }, { -40955, 10, -4 }, { 35293, 10, -4 }, { -35815, 10, -4 }, { -46722, 10, -4 }, { 56583, 10, -4 }, { 68313, 10, -4 }, { -3442, 10, -4 }, { 12394, 10, -4 }, { -3577, 10, -3 }, { 1669, 10, -4 }, { -2245, 10, -3 }, { 16928, 10, -4 }, { -18641, 10, -4 }, { -43506, 10, -4 }, { -34034, 10, -4 }, { -5372, 10, -3 }, { 77068, 10, -4 }, { 66468, 10, -4 }, { 70804, 10, -4 } }, y { { 16538, 10, -4 }, { -12432, 10, -4 }, { -9034, 10, -4 }, { 2235, 10, -4 }, { 25157, 10, -4 }, { 1634, 10, -4 }, { 7205, 10, -4 }, { -19981, 10, -4 }, { -7679, 10, -4 }, { -20205, 10, -4 }, { 2638, 10, -4 }, { 3848, 10, -4 }, { -31835, 10, -4 }, { 14138, 10, -4 }, { -32429, 10, -4 }, { -6306, 10, -4 }, { -43921, 10, -4 }, { -44214, 10, -4 }, { 24995, 10, -4 }, { 14706, 10, -4 }, { 5676, 10, -4 }, { 35933, 10, -4 }, { 35525, 10, -4 }, { 15169, 10, -4 }, { 22639, 10, -4 }, { 13448, 10, -4 }, { -31987, 10, -4 }, { -32925, 10, -4 }, { -53056, 10, -4 }, { -53599, 10, -4 }, { 6699, 10, -4 }, { 251, 10, -2 }, { 6584, 10, -4 }, { 44501, 10, -4 }, { 43804, 10, -4 }, { 20646, 10, -4 }, { 33428, 10, -4 }, { 19693, 10, -4 } }, z { { -11735, 10, -4 }, { 16899, 10, -4 }, { -3092, 10, -4 }, { -1136, 10, -4 }, { 8741, 10, -4 }, { 8957, 10, -4 }, { 6811, 10, -4 }, { 46, 10, -4 }, { 3486, 10, -4 }, { -3218, 10, -4 }, { 284, 10, -4 }, { 3625, 10, -4 }, { -189, 10, -4 }, { 18, 10, -3 }, { -6635, 10, -4 }, { 7029, 10, -4 }, { -3643, 10, -4 }, { -687, 10, -3 }, { -8125, 10, -4 }, { 8351, 10, -4 }, { -4, 10, -4 }, { -8007, 10, -4 }, { 53, 10, -3 }, { -3664, 10, -4 }, { -8625, 10, -4 }, { 6373, 10, -4 }, { 2135, 10, -4 }, { -9205, 10, -4 }, { -3846, 10, -4 }, { -9584, 10, -4 }, { -8996, 10, -4 }, { -14789, 10, -4 }, { 151, 10, -2 }, { -14402, 10, -4 }, { 997, 10, -4 }, { -2361, 10, -4 }, { -8438, 10, -4 }, { -1887, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330E07200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753048, 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 { 45705, 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 { "10165383 225 18272944816853772289", "10411042 1 17691124155418262023", "105312 117 18342178864730955756", "10595046 47 18119810464150353148", "10871710 139 18337669814916686959", "10937287 8 18339923701757287373", "11049842 53 18270104709610936114", "11056379 131 18268152148584240870", "12107183 9 18263071129727958634", "12173636 292 18339631313205517231", "12390115 104 18272099279168479105", "12788726 201 18264476467974671899", "12895837 130 18189066446341875268", "13540713 5 18262217976944713994", "138480 1 17258778118775017879", "13911987 19 18340763737622044993", "13955234 65 17834124043977213227", "14114211 80 18270971133036536273", "14251764 75 18268156370094481465", "14294032 229 18341338868175674523", "14508225 48 17837762688462005015", "1454969 45 18410855469836603697", "14713325 29 18337113478838822827", "14790565 3 18340207384342413745", "15081414 286 17333088620797291415", "15163728 17 18341340980756499012", "15230672 131 18337678512917077726", "15439362 3 18268714901232637870", "15463212 79 18334850649627755722", "15842332 3 17970321854837739266", "16087824 20 18339357574773694767", "16126227 98 18341058483546501689", "16988056 13 16895101423441715764", "16992828 155 17894622656603323980", "17539 30 18127685148415581871", "18785283 64 17905325131062683731", "20101258 96 17975985584733540115", "21033650 10 18118144648110053108", "21120745 212 18048882084932381367", "21133410 127 17754182972785746572", "21426921 1 18267585895663656286", "21756936 100 18412821395709312476", "22907989 373 18192689323837569719", "23559900 14 17545317480872375505", "23929065 36 17983269780948908746", "24771750 20 18198356065012419462", "255183 313 18198926853739688859", "283562 15 18339636841472459839", "3388396 114 17399244538934189420", "350125 39 18411419548891891321", "3610482 184 17896620542814427572", "394222 165 18044650906406201571", "5219985 13 18337673014213960165", "5283173 99 18269838786916265928", "531348 171 18410580613251755798", "6034566 193 18335413539715541485", "6327066 14 18335416825207689557", "6700243 42 17551835759268808846", "77188 2 17403174193475665375", "7808743 9 18410009944572216624", "9981440 41 18337392639180946121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48756, 10, -2 }, { 1196, 10, -2 }, { 578, 10, -2 }, { 102, 10, -2 }, { 2066, 10, -2 }, { 417, 10, -2 }, { -8, 10, -2 }, { -1578, 10, -2 }, { 72, 10, -2 }, { -786, 10, -2 }, { 166, 10, -2 }, { 37, 10, -2 }, { -12, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1072308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 12, 19, 22, 25, 4, 10, 23, 18, 13, 27, 26, 15, 9, 11, 5, 21, 14, 24, 20, 16, 7, 2, 17, 3, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.31", "11 0.31", "12 -0.15", "13 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 0.44", "22 -0.15", "23 0.16", "24 0.2", "25 0.18", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.49", "5 -0.62", "6 -0.34", "7 -0.34", "9 0.09" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "5 1 6 7 21 24 rings", "6 3 8 9 10 11 12 rings", "6 5 14 19 20 22 23 rings", "6 8 10 13 15 17 18 rings" } } }, count { heavy-atom 25, 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 3 } } }