PC-Compounds ::= { { id { id cid 24761366 }, 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 { cl, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 13, 11, 14, 17, 26, 38, 26, 8, 12, 17, 11, 13, 10, 11, 15, 14, 16, 18, 19, 14, 20, 27, 21, 28, 25, 22, 29, 23, 30, 21, 31, 32, 24, 33, 24, 34, 26, 35, 36, 37 }, order { single, double, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 { { -197, 10, -3 }, { 16597, 10, -4 }, { 24138, 10, -4 }, { -11142, 10, -4 }, { -53015, 10, -4 }, { -64831, 10, -4 }, { -3454, 10, -4 }, { 7983, 10, -4 }, { 30831, 10, -4 }, { 3279, 10, -3 }, { 18329, 10, -4 }, { -16397, 10, -4 }, { 992, 10, -3 }, { 22397, 10, -4 }, { 40797, 10, -4 }, { 44722, 10, -4 }, { -3139, 10, -4 }, { -27959, 10, -4 }, { -17193, 10, -4 }, { 52666, 10, -4 }, { 54626, 10, -4 }, { -40318, 10, -4 }, { -2955, 10, -3 }, { -41114, 10, -4 }, { 8287, 10, -4 }, { -54001, 10, -4 }, { 39514, 10, -4 }, { 46494, 10, -4 }, { -27665, 10, -4 }, { -8408, 10, -4 }, { 60387, 10, -4 }, { 63873, 10, -4 }, { -49201, 10, -4 }, { -29724, 10, -4 }, { 4978, 10, -4 }, { 11349, 10, -4 }, { 16785, 10, -4 }, { -61759, 10, -4 } }, y { { 8648, 10, -4 }, { -16968, 10, -4 }, { 2163, 10, -3 }, { -34456, 10, -4 }, { 24, 10, -1 }, { 8548, 10, -4 }, { -12421, 10, -4 }, { -4937, 10, -4 }, { -295, 10, -4 }, { 9765, 10, -4 }, { -8126, 10, -4 }, { -6003, 10, -4 }, { 4732, 10, -4 }, { 1278, 10, -3 }, { -3026, 10, -4 }, { 171, 10, -2 }, { -26616, 10, -4 }, { -11637, 10, -4 }, { 5765, 10, -4 }, { 4306, 10, -4 }, { 14351, 10, -4 }, { -5502, 10, -4 }, { 11901, 10, -4 }, { 6267, 10, -4 }, { -32464, 10, -4 }, { 12656, 10, -4 }, { -10809, 10, -4 }, { 24985, 10, -4 }, { -20608, 10, -4 }, { 10311, 10, -4 }, { 2178, 10, -4 }, { 20049, 10, -4 }, { -10009, 10, -4 }, { 21028, 10, -4 }, { -41839, 10, -4 }, { -25763, 10, -4 }, { -34546, 10, -4 }, { 28227, 10, -4 } }, z { { -2431, 10, -3 }, { 15241, 10, -4 }, { -21047, 10, -4 }, { 1252, 10, -4 }, { 13081, 10, -4 }, { 1323, 10, -4 }, { -2765, 10, -4 }, { -3268, 10, -4 }, { 6749, 10, -4 }, { -2717, 10, -4 }, { 6924, 10, -4 }, { -611, 10, -4 }, { -12333, 10, -4 }, { -12748, 10, -4 }, { 162, 10, -2 }, { -2736, 10, -4 }, { -3945, 10, -4 }, { -6009, 10, -4 }, { 6835, 10, -4 }, { 16149, 10, -4 }, { 6697, 10, -4 }, { -3962, 10, -4 }, { 8882, 10, -4 }, { 3484, 10, -4 }, { -11989, 10, -4 }, { 5621, 10, -4 }, { 23675, 10, -4 }, { -10001, 10, -4 }, { -12127, 10, -4 }, { 11333, 10, -4 }, { 23486, 10, -4 }, { 6672, 10, -4 }, { -8311, 10, -4 }, { 14772, 10, -4 }, { -16565, 10, -4 }, { -2006, 10, -3 }, { -5449, 10, -4 }, { 14468, 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 "0179D41600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109698, 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 { 45753, 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 12180140812101084449", "10688039 33 16153702102947908596", "11640471 11 18337682987391330261", "12107183 9 18338226090765308762", "12236239 1 18334852852803404114", "12403259 118 18259991487573263553", "12422481 6 17823130147027378461", "12633257 1 16950286229945967857", "12730499 353 14908180871642721653", "12788726 201 17687196691161854422", "13140716 1 17750234888537834416", "13540713 5 17752767106940355734", "13583140 156 17059493101457708914", "13782708 43 14201390594967259616", "13965767 371 18262236625238493029", "14294032 229 18058738047525411839", "14739800 52 17774994635985383921", "14840074 17 17894633677467526036", "15209294 21 18341325660687047896", "15238133 3 18272647983179928184", "15475509 8 18261970574481035228", "17980427 23 18335137635379667253", "1813 80 11458426833968046147", "19377110 9 18411149035130234051", "19784866 140 10303816488164651441", "20261772 1 17968085456908262268", "20511986 3 18336248103659100837", "20715895 44 17972873667066011661", "20739085 24 18189057490928237910", "21033648 29 17845924247347370594", "212916 134 18201714072291238672", "21756936 100 17988064699770915296", "22182313 1 17824243918215407902", "23184049 59 17967812764548841494", "23559900 14 17988378013276868652", "23569917 315 18410572898916421231", "23598288 3 17975704097152002310", "25147074 1 17824545403302221710", "2838139 119 17060327509580062873", "3472631 163 17989485246918810417", "351380 3 8862941676105411209", "4340502 62 18343024380698799047", "44802255 64 16628843010009584828", "474 4 18335989679597833531", "5104073 3 17824529993471338440", "513202 73 17387955496996138890", "59755656 520 18272362088264813678", "7064713 232 18410849984192682440", "86090 222 15069186649864854568", "9981440 41 18341617031553901747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50261, 10, -2 }, { 1152, 10, -2 }, { 276, 10, -2 }, { 167, 10, -2 }, { 637, 10, -2 }, { 24, 10, -1 }, { -62, 10, -2 }, { -875, 10, -2 }, { 52, 10, -1 }, { 76, 10, -2 }, { -41, 10, -2 }, { -119, 10, -2 }, { -52, 10, -2 }, { -146, 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 { 1104223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 9, 5, 4, 10, 3, 2, 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 { "35", "1 -0.14", "10 0.09", "11 0.47", "12 0.12", "13 0.15", "14 0.47", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 0.06", "26 0.63", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.29", "8 0.12", "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 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 26 anion", "6 12 18 19 22 23 24 rings", "6 8 9 10 11 13 14 rings", "6 9 10 15 16 20 21 rings" } } }, count { heavy-atom 26, 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 } } }