71153 -OEChem-04252413273D 41 42 0 0 0 0 0 0 0999 V2000 6.3274 -0.8501 -0.4500 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -1.8984 0.9768 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -2.1537 -1.1561 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -0.6428 -1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 0.2497 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 0.5375 0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0184 0.0235 0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7706 -1.0953 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 0.7315 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -0.7154 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 1.4200 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 -0.0744 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 -0.3577 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 0.7638 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7071 0.6553 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -0.3012 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 2.0638 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -0.0755 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 2.2895 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.2199 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -1.2186 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 -0.5714 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 1.4878 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -0.0955 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 -1.5917 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -1.0733 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.6787 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 2.3512 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.6952 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 -0.8493 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -1.2221 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.7378 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 1.4724 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 1.0850 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -1.3187 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 2.9236 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 0.0138 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 3.2985 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 1.4161 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 -1.0270 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2667 -1.5663 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 71153 > 0.8 > 1 58 18 12 88 20 70 15 2 93 86 37 49 76 32 51 78 61 19 29 28 53 77 94 27 44 66 52 38 33 21 63 55 68 85 54 65 90 60 40 4 16 82 69 92 23 5 22 25 67 81 59 17 91 24 6 80 42 84 56 45 87 48 64 9 75 79 74 89 41 43 10 39 14 83 36 7 26 73 57 46 13 47 50 35 11 31 71 34 72 3 30 62 8 > 29 1 -0.34 10 0.27 11 0.37 12 0.37 13 0.27 14 0.1 15 0.3 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 1.16 22 0.69 3 -0.34 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.37 5 -0.81 6 -0.84 7 -0.73 8 -0.8 9 0.27 > 7.2 > 7 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 1 8 donor 6 14 16 17 18 19 20 rings 6 5 6 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000115F100000001 > 50.7841 > 35.577 > 10 15 13830125100775373059 10591671 39 15574434319682149231 106641 1 17346591981428587986 10670039 82 16226041146297855133 10693767 8 18334568006225495914 10763959 59 16660644055310744013 10912923 1 17632027411221885345 12166972 35 17989207048922954312 12236239 1 18060704991953508129 125118 31 9439136355448805831 12555020 224 18334859424615394843 12596602 18 16271928181815066210 12670543 26 17676202447109783505 12788726 201 13840258174346560133 13533116 47 18344149198110476520 13544592 145 17894636975807223848 13668630 136 18130792239236585023 14251740 57 16844462539746743830 14251752 14 16081081563177237667 14251757 52 13984665871101538086 14347332 77 18339359665309379173 146900 427 8790885168292983796 14931854 50 17604156909372713994 15048467 5 11097855194558528813 15183329 4 18114180817875232131 17834072 8 17676207978890536771 17857418 61 17989205958254084967 190975 80 12966835871748021933 200 152 18272092681813953744 20028762 73 18202282481212293710 20157964 124 18335985362939501120 20281389 69 8214150651180908695 20645477 70 18409736145102464260 21315764 119 15647055928382712034 21344244 78 17846771893899139856 21521239 73 18408599292992502987 21637258 2 17918266550588387777 22061861 79 18259983786469873215 221357 26 18186800270686756460 2215653 11 18113341907424508730 22956985 138 16842503158080375014 2303208 19 17458357363766125169 23035841 295 17632579379719084983 23081809 10 18059866077587866353 23402539 116 18272934904169771697 23522609 53 17701569361817122281 23536379 177 18273217500048375145 23559900 14 18041005085021008184 23569914 152 17178238956882258711 29717793 49 18411702080071600581 3004659 81 18343022190196867318 3014965 18 17676481713998888666 4340502 62 13183022912631385492 465052 167 18202288012918277710 5283156 175 18131353008301050953 59682541 35 12679168436643636655 59682541 52 18187362108243472491 59755656 215 17313099739753291259 6025842 7 18338523036282901516 7495541 125 17060336366403825465 8988823 20 17774999120321851704 > 405.14 17.6 1.81 1.18 21.31 0.22 -0.01 -7.16 6.28 -3.23 0.24 1.06 -0.36 -0.25 > 839.629 > 231.8 > 2 5 10 $$$$