58975213 -OEChem-03282415373D 61 65 0 0 0 0 0 0 0999 V2000 2.1780 -2.5831 -0.0611 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5918 3.4795 1.6813 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -3.4746 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -3.2147 -1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -0.3036 -2.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 1.4706 -0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -1.2405 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 -1.4863 -0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 1.1863 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 2.8983 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 1.7765 -2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 3.5366 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 3.2697 -2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 0.5123 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 0.4130 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -0.5179 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -0.6946 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 1.1616 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -1.0928 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -2.1166 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 0.7751 3.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -0.3351 3.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -1.8233 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -2.0453 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -1.4588 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.6808 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -1.3877 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -1.0069 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -1.2152 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 0.0368 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 -0.0287 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 1.2654 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 1.1340 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6939 2.4282 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 2.3625 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 0.1102 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0723 1.6353 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 3.3785 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 3.0808 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 1.2568 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 1.6261 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 4.6165 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 3.1300 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 3.6527 -3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 3.8155 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -0.7893 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 2.0193 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -1.9377 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 1.3465 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -0.6151 4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.8658 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -2.2541 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.2365 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -1.6047 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -2.0993 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4662 -2.0809 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 -1.1414 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9084 -0.9796 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8938 1.3317 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6510 1.0835 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6354 3.3848 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 35 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 55 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 M END > 58975213 > 1 > 2 18 101 38 77 16 76 89 75 60 46 61 103 37 51 81 92 41 48 11 29 100 21 57 63 105 17 49 34 64 90 12 20 15 4 96 95 78 67 74 44 62 104 5 36 99 106 9 98 102 40 28 70 58 50 85 26 65 56 43 82 72 87 97 73 39 30 33 83 35 54 88 27 47 84 53 22 8 68 3 93 19 31 14 24 94 79 59 10 86 69 7 25 23 66 80 52 1 6 55 91 32 71 42 13 45 > 45 1 1.29 10 0.37 14 0.08 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.54 29 0.44 3 -0.65 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 58 0.15 59 0.15 6 -0.82 60 0.15 61 0.15 7 0.32 8 -0.73 9 0.37 > 8.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 7 14 15 16 17 rings 6 15 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 6 6 9 10 11 12 13 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0383E3ED00000002 > 90.2973 > 50.857 > 10556698 54 16701745942988033777 10674148 151 18340774840671259196 11115154 58 17560524976647413238 11399510 152 15791996866702156597 11720765 8 15051738608061857842 1200032 147 18113906004804136956 12342043 65 14708587522606873130 12422481 6 18338505336669875125 12717326 69 12830072043584055593 12975358 362 17912380740919937953 1361 4 12108374524831456505 13627167 48 17060345136747864057 13726171 33 18044383953062408576 14211702 104 12757436008310282395 14951699 99 18412270510983423511 16096371 109 17313928728877430267 19304144 158 15623377017776234370 20691028 202 18129940067198359257 21223535 225 17203030984987167592 21458453 9 15574713620878284121 21599406 157 14189277319015493405 23569914 152 15408946708157626557 3418910 222 18341617058172589501 376196 1 15693740290519179954 394071 54 17966970530104843367 4066623 53 16774087276040858896 437795 139 8286199431877068477 50009960 94 8430036391470634709 5223283 242 16056334889583770594 > 684.31 21.18 3.99 3.56 38.65 2.1 -2.85 21.03 -4.55 -3.07 1.24 -3.8 0.2 -5.66 > 1483.301 > 378.7 > 2 5 10 $$$$