2136930 -OEChem-04262400113D 55 59 0 0 0 0 0 0 0999 V2000 -7.5111 -0.0815 0.6014 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 0.7797 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 3.0681 -0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -4.3108 -1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -0.2908 1.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 3.0632 -0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 2.9196 -0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 0.5325 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 1.7097 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 1.1316 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 2.0308 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -1.4883 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.0569 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 1.7997 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.2495 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 2.5578 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -2.6885 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 1.0955 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 2.2445 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 1.3087 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -2.9409 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -3.5353 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -0.0667 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 2.2074 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -4.0561 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -4.6506 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -4.9110 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -0.5349 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0276 1.7391 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 0.3680 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 -0.0351 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 4.1243 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -3.3961 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -1.7238 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -1.3317 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.6162 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -0.6341 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 3.4548 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 -2.2839 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -3.3439 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 -0.8040 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 3.2802 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -5.3163 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -5.7814 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 -1.6026 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8490 2.4417 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 0.4611 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 -1.0084 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.1933 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 4.6861 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 3.7222 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 4.8026 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.3906 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.3982 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -3.7470 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 32 1 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 29 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 2136930 > 0.8 > 1 18 39 33 40 16 10 3 28 31 38 5 35 26 2 12 21 27 36 11 25 4 6 20 32 15 17 34 37 29 14 30 24 7 9 23 13 22 8 19 > 44 1 -0.19 10 0.03 11 0.35 12 0.51 13 -0.05 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 33 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.45 7 -0.45 8 0.1 9 0.09 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 6 7 10 11 14 rings 6 17 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 5 8 9 10 11 13 rings 6 8 9 15 16 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B6200000001 > 153.718 > 57.166 > 10190206 1 18196358445520699806 10906281 52 17895493465659634689 11135926 11 18409441484581689813 11181472 205 18268431236382697721 11297010 23 18119230793125326429 11421498 54 18060143089803660017 11488393 25 18265627476154526770 11963148 33 18259980492368017211 12156800 1 17607840440281089599 12788726 201 17833818749027599722 1361 2 18408325518375156760 13692114 37 18266730462674426907 14040221 310 17409371020173570796 14289585 56 17822554067326934708 14659021 117 17548124993029082336 14790565 3 18337673134425552017 15274700 242 18045481252818522242 15444296 8 17113572726413457566 15927050 60 18341051921042019942 16728300 4 17461975719468781210 17909252 39 18123191203800729346 18681886 176 18336261323242020832 1979834 28 18268978817860816499 20028762 73 18410292519023352324 20642791 13 17764293334595049040 21197605 99 18261117421723936987 21344244 181 18130522872258043670 21344244 246 18267874878676308246 23559900 14 18048024174042563649 23929065 36 17477187797572964376 255183 313 18266157587267875360 38695281 34 18411982468279225531 4017518 198 18341905108507022822 4280585 95 17470437435669389778 4461854 278 18122083137321462163 46194498 28 18121215381643050899 5265222 85 18264782119823107308 59755656 215 18187932741787605656 6669772 16 18413114970046590350 6700243 42 16619284547006892030 9658208 31 18127968809794351552 > 639.3 12.35 6.71 1.23 14.28 7.68 -0.13 -9.98 1.29 -6.76 -2.43 -0.15 1.07 -1.08 > 1418.575 > 346.2 > 2 5 10 $$$$