PC-Compounds ::= { { id { id cid 44142144 }, 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 }, element { s, s, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 17, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25 }, aid2 { 16, 17, 18, 24, 11, 15, 16, 23, 18, 23, 8, 24, 25, 9, 24, 9, 11, 12, 17, 14, 16, 18, 14, 15, 19, 26, 20, 27, 21, 28, 22, 29, 22, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, double, double, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -32928, 10, -4 }, { -6239, 10, -4 }, { 11632, 10, -4 }, { -45665, 10, -4 }, { -3278, 10, -3 }, { 8366, 10, -4 }, { -9323, 10, -4 }, { 8437, 10, -4 }, { -2407, 10, -4 }, { -10922, 10, -4 }, { 3638, 10, -4 }, { -21301, 10, -4 }, { 24447, 10, -4 }, { 10984, 10, -4 }, { 24312, 10, -4 }, { -33804, 10, -4 }, { -15839, 10, -4 }, { -21181, 10, -4 }, { 36716, 10, -4 }, { 35639, 10, -4 }, { 48285, 10, -4 }, { 4773, 10, -3 }, { -44182, 10, -4 }, { -2484, 10, -4 }, { 18868, 10, -4 }, { 7197, 10, -4 }, { -10288, 10, -4 }, { 37301, 10, -4 }, { 35124, 10, -4 }, { 57834, 10, -4 }, { 56866, 10, -4 }, { -53355, 10, -4 }, { 14411, 10, -4 }, { 26052, 10, -4 }, { 23879, 10, -4 } }, y { { -26955, 10, -4 }, { 10809, 10, -4 }, { -7886, 10, -4 }, { -7349, 10, -4 }, { 9308, 10, -4 }, { 30397, 10, -4 }, { 24229, 10, -4 }, { 37701, 10, -4 }, { 33889, 10, -4 }, { -16551, 10, -4 }, { -15019, 10, -4 }, { -8195, 10, -4 }, { -16581, 10, -4 }, { -20549, 10, -4 }, { -8819, 10, -4 }, { -12884, 10, -4 }, { -27066, 10, -4 }, { 335, 10, -3 }, { -18687, 10, -4 }, { -2927, 10, -4 }, { -12883, 10, -4 }, { -5151, 10, -4 }, { 3654, 10, -4 }, { 22221, 10, -4 }, { 31943, 10, -4 }, { -26689, 10, -4 }, { -34855, 10, -4 }, { -24673, 10, -4 }, { 3069, 10, -4 }, { -14431, 10, -4 }, { -772, 10, -4 }, { 8628, 10, -4 }, { 35266, 10, -4 }, { 39394, 10, -4 }, { 22315, 10, -4 } }, z { { 11956, 10, -4 }, { -15136, 10, -4 }, { 10363, 10, -4 }, { -82, 10, -3 }, { -12835, 10, -4 }, { -1768, 10, -4 }, { 9155, 10, -4 }, { 9468, 10, -4 }, { 16109, 10, -4 }, { 3766, 10, -4 }, { 2009, 10, -4 }, { -1436, 10, -4 }, { -6085, 10, -4 }, { -8225, 10, -4 }, { 5459, 10, -4 }, { 2382, 10, -4 }, { 11192, 10, -4 }, { -9331, 10, -4 }, { -12618, 10, -4 }, { 11047, 10, -4 }, { -7238, 10, -4 }, { 4387, 10, -4 }, { -8412, 10, -4 }, { -1873, 10, -4 }, { -11516, 10, -4 }, { -16285, 10, -4 }, { 16247, 10, -4 }, { -21659, 10, -4 }, { 20057, 10, -4 }, { -12195, 10, -4 }, { 8329, 10, -4 }, { -11361, 10, -4 }, { -20922, 10, -4 }, { -7998, 10, -4 }, { -1278, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A18E4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478814, 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 { 45856, 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 { "10006869 2 17691125934108995241", "10498660 4 18193269685482569268", "1100329 8 18267597822888473529", "11112241 14 17127587011390334328", "11578080 2 13769654177920089548", "11646440 116 18339932532711104291", "12035758 1 18335979843985550211", "12166972 35 17821733806252191542", "12236239 1 16370727019521683174", "12422481 6 17976511104807100224", "12788726 201 18195802968736292832", "13140716 1 18115597092400904371", "13149001 5 18262501685224744895", "13402501 40 18339348739023062312", "140371 6 18340216210325542398", "14713325 29 18124894360788120630", "14787075 74 18335412474315621751", "14790565 3 17904483996009481085", "14955137 171 18342749528582978683", "15230672 131 17472697409687729396", "17357779 13 18272644615392200592", "20510252 161 18190739739281472975", "20600515 1 18260534607272191636", "20642791 239 17895490162607945900", "20715895 44 16594468646612764869", "20905425 154 17901960955793121175", "21033648 29 17774712113100515131", "23175994 123 18342179968521739195", "23402539 116 18338786845431629518", "23419403 2 17972578133853700319", "23557571 272 18339366258242427950", "23558518 356 17836088870812924086", "23559900 14 18335698385771775446", "3298306 158 17977389661499318180", "350125 39 18259985981736361605", "469060 322 17387438782033102633", "5312544 6 16825580390171575973", "81228 2 18195536882611423282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48643, 10, -2 }, { 791, 10, -2 }, { 422, 10, -2 }, { 14, 10, -1 }, { 189, 10, -2 }, { 415, 10, -2 }, { 3, 10, -2 }, { -454, 10, -2 }, { -99, 10, -2 }, { 3, 10, -1 }, { 114, 10, -2 }, { 9, 10, -2 }, { 37, 10, -2 }, { 127, 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 { 107169, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2646, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 62, 35, 46, 58, 47, 49, 51, 54, 36, 61, 60, 31, 63, 40, 52, 66, 37, 53, 55, 27, 26, 48, 59, 38, 64, 45, 3, 65, 41, 39, 19, 23, 16, 43, 22, 44, 2, 56, 5, 4, 42, 29, 24, 57, 50, 8, 6, 10, 9, 12, 34, 32, 7, 28, 13, 11, 20, 33, 30, 17, 18, 25, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "11 0.14", "14 -0.15", "15 0.14", "16 0.3", "17 -0.11", "18 0.41", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.47", "24 0.24", "25 0.26", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.62", "6 0.31", "7 -0.34", "8 -0.42" } }, { 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 { 3, 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 3 acceptor", "1 5 acceptor", "3 4 5 23 cation", "3 6 7 24 cation", "5 1 10 12 16 17 rings", "5 3 11 13 14 15 rings", "5 6 7 8 9 24 rings", "6 13 15 19 20 21 22 rings", "6 4 5 12 16 18 23 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 1 } } }