PC-Compounds ::= { { id { id cid 6078282 }, 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, 40, 41, 42, 43, 44 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 21, 11, 22, 12, 23, 19, 24, 16, 40, 18, 41, 9, 10, 14, 15, 16, 17, 12, 25, 11, 26, 13, 13, 15, 27, 28, 18, 20, 29, 19, 20, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 27, right 15, rtop 28, rbottom 8, parity opposite, type planar } }, 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, 40, 41, 42, 43, 44 }, conformers { { x { { 55467, 10, -4 }, { 44345, 10, -4 }, { 38981, 10, -4 }, { -64892, 10, -4 }, { -24566, 10, -4 }, { -51825, 10, -4 }, { 14461, 10, -4 }, { -23715, 10, -4 }, { 19838, 10, -4 }, { 22542, 10, -4 }, { 36377, 10, -4 }, { 33673, 10, -4 }, { 41943, 10, -4 }, { -154, 10, -4 }, { -9262, 10, -4 }, { -30925, 10, -4 }, { -3034, 10, -3 }, { -44759, 10, -4 }, { -51385, 10, -4 }, { -44175, 10, -4 }, { 60511, 10, -4 }, { 48905, 10, -4 }, { 29832, 10, -4 }, { -70877, 10, -4 }, { 13218, 10, -4 }, { 18281, 10, -4 }, { -3638, 10, -4 }, { -6323, 10, -4 }, { -24862, 10, -4 }, { -48642, 10, -4 }, { 70188, 10, -4 }, { 62129, 10, -4 }, { 53896, 10, -4 }, { 54873, 10, -4 }, { 55192, 10, -4 }, { 40428, 10, -4 }, { 24391, 10, -4 }, { 2315, 10, -3 }, { 3578, 10, -3 }, { -31212, 10, -4 }, { -61227, 10, -4 }, { -69611, 10, -4 }, { -67326, 10, -4 }, { -81637, 10, -4 } }, y { { -1416, 10, -4 }, { 2389, 10, -3 }, { -23675, 10, -4 }, { 1358, 10, -4 }, { 6634, 10, -4 }, { 95, 10, -2 }, { 3116, 10, -4 }, { -2965, 10, -4 }, { -9626, 10, -4 }, { 14368, 10, -4 }, { 1284, 10, -3 }, { -11156, 10, -4 }, { 77, 10, -4 }, { 4719, 10, -4 }, { -4617, 10, -4 }, { 2596, 10, -4 }, { -7053, 10, -4 }, { 407, 10, -3 }, { -19, 10, -4 }, { -5582, 10, -4 }, { -8003, 10, -4 }, { 28635, 10, -4 }, { -34615, 10, -4 }, { -3074, 10, -4 }, { -1817, 10, -3 }, { 24351, 10, -4 }, { 14291, 10, -4 }, { -14196, 10, -4 }, { -11414, 10, -4 }, { -898, 10, -3 }, { -3536, 10, -4 }, { -18609, 10, -4 }, { -6804, 10, -4 }, { 20985, 10, -4 }, { 37418, 10, -4 }, { 31559, 10, -4 }, { -3523, 10, -3 }, { -34411, 10, -4 }, { -43774, 10, -4 }, { 1021, 10, -3 }, { 9718, 10, -4 }, { -13861, 10, -4 }, { 2717, 10, -4 }, { -1226, 10, -4 } }, z { { 436, 10, -4 }, { -1254, 10, -4 }, { 332, 10, -4 }, { -3554, 10, -4 }, { 21523, 10, -4 }, { 19454, 10, -4 }, { -2244, 10, -4 }, { -428, 10, -4 }, { -1407, 10, -4 }, { -22, 10, -2 }, { -1293, 10, -4 }, { -498, 10, -4 }, { -44, 10, -3 }, { -3226, 10, -4 }, { 362, 10, -4 }, { 1014, 10, -3 }, { -12001, 10, -4 }, { 9133, 10, -4 }, { -2441, 10, -4 }, { -13008, 10, -4 }, { 1203, 10, -3 }, { -13907, 10, -4 }, { 208, 10, -4 }, { -15718, 10, -4 }, { -1791, 10, -4 }, { -2844, 10, -4 }, { -7055, 10, -4 }, { 4551, 10, -4 }, { -20325, 10, -4 }, { -22287, 10, -4 }, { 14497, 10, -4 }, { 9912, 10, -4 }, { 20681, 10, -4 }, { -18973, 10, -4 }, { -12209, 10, -4 }, { -20185, 10, -4 }, { -9278, 10, -4 }, { 8886, 10, -4 }, { 1028, 10, -4 }, { 27665, 10, -4 }, { 16959, 10, -4 }, { -17144, 10, -4 }, { -24309, 10, -4 }, { -14873, 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 "005CBF4A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1119773, 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 { 40611, 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 18048311147142357274", "10595046 47 18343018913326549325", "10912923 1 17988648480347351243", "11059845 2 16194817043436642066", "11315181 36 18131068264252938787", "12107183 9 17623580747958775051", "12236239 1 17917993853955345386", "12596602 18 17346875637663389114", "12616971 3 18413392042286215584", "12788726 201 17346606261783494619", "13167823 11 18130788949507972375", "13533116 47 18343861104546957891", "13631057 29 17981605176242938103", "13914758 101 18336260134036739069", "14386348 63 17168148931235022827", "14528608 73 18130509737841941628", "15183329 4 18413672417630031445", "15250474 111 18130213943629272679", "1577012 14 18131079242189860657", "17818456 19 17414728565807697096", "17844677 252 18187083927649207165", "17857418 61 18201995517319489063", "18335252 98 18262522623781448691", "18681886 176 16558751252060936552", "19377110 9 17703517631843576395", "19427546 62 18189617310166894702", "19489759 90 16702583827151679055", "20157964 124 18408039624003393887", "20511986 3 17988066829578828377", "20612939 158 18409168826814063612", "20645477 70 18260824874057759998", "21033648 29 17458333165461696757", "21033650 10 16557934271681396882", "21065198 48 17988645147046813915", "22224240 67 18342447159133653442", "2297311 6 15482400828339734377", "23081809 10 18060140934177910801", "23402539 116 17131830950522241817", "23557571 272 14692573204182721691", "23559900 14 18336824285710305664", "239999 70 17530966895524656376", "2838139 119 18120654622814560317", "29717793 49 17917715699315331196", "3004659 81 17988646255153748638", "335352 9 18410013243961506142", "34797466 226 15123509254538076872", "3633792 109 18338507552967659687", "4073 2 18114183094424520987", "42630746 31 18412544302100416614", "474 4 18410859892914316962", "5104073 3 18335983189838803522", "542803 24 18060425728679174429", "573450 72 17489304149264216635", "5758199 1 18272646875325791850", "6025842 7 18409448098683626142", "67856867 119 17845644962387593409", "8272917 22 18411141329494947430", "90127 26 17895194364200080877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 1696, 10, -2 }, { 228, 10, -2 }, { 136, 10, -2 }, { 1232, 10, -2 }, { 63, 10, -2 }, { 4, 10, -1 }, { -15, 10, -1 }, { -148, 10, -2 }, { -558, 10, -2 }, { -51, 10, -2 }, { 194, 10, -2 }, { -33, 10, -2 }, { -186, 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 { 977384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2571, 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 { 5, 1, 4, 7, 9, 3, 8, 2, 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 { "32", "1 -0.36", "10 -0.15", "11 0.08", "12 0.08", "13 0.08", "14 -0.18", "15 -0.18", "16 0.08", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.36", "40 0.45", "41 0.45", "5 -0.53", "6 -0.53", "7 0.03", "8 0.03", "9 -0.15" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 10 11 12 13 rings", "6 8 16 17 18 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }