20868742 -OEChem-04162406433D 54 58 0 0 0 0 0 0 0999 V2000 1.9695 -5.7882 -1.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 1.1374 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 3.3959 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 -0.3355 1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 2.9580 -0.9623 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 2.6933 -0.9509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.5842 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 1.7494 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.9638 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.9577 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -0.0927 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -1.5184 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 1.5384 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 0.4106 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 2.6891 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -2.6584 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 1.3486 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 2.4827 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 0.9305 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -3.4303 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.9438 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 1.7387 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9931 -0.4577 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 -0.2294 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 1.1587 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -1.0377 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -4.4876 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -4.0010 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -4.7730 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 0.4030 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7188 -0.8500 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 4.4637 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.8348 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -1.8460 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -1.3172 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -0.4552 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 3.5749 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -3.2194 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -2.3926 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 2.8223 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 -1.1223 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 1.7989 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 -2.1207 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -5.0888 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -4.2277 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 -1.8225 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5113 -0.2221 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9135 -0.9911 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 -0.6060 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 0.9213 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8904 0.3240 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 5.0649 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 4.0754 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 5.1009 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 38 1 0 0 0 0 21 28 2 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 20868742 > 0.8 > 1 10 13 9 17 15 11 2 12 18 16 5 4 7 8 14 6 3 > 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.36 30 0.28 31 0.14 32 0.28 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 27 28 29 rings 6 19 22 23 24 25 26 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013E6E8600000001 > 142.3104 > 52.09 > 10050765 1 18264205804274566141 10906281 52 17967829257714342729 11014199 57 17836083373117680832 11135926 11 18410283736295098493 11181472 205 18340769231692240577 11421498 54 18059580165683313481 11445158 3 17533216612332315501 11488393 25 18337965475775127586 11513181 2 18341608188553849479 11719270 70 18410005563768553465 11963148 33 18260821644554246467 12623949 98 18337677412893285663 12788726 201 17616520097034847210 1361 2 18336265746672765176 13692114 37 18195797686248636075 14028597 1 17703801296915647609 14040221 310 17193478639247246324 14705955 166 9869532352585237908 14790565 3 18265614462503872001 14863182 85 18334860519293640783 16728300 4 17534874461355623794 17909252 39 18196374723504825522 18365409 1 17836084842439777063 18681886 176 18335414729311225792 19311894 1 17117473823713400679 19319366 153 18201148936046690805 1979834 28 18341317916903445771 20028762 73 18410854395076609724 20771845 140 18343010125491432059 21133410 32 16304921205618443107 21197605 99 18189057650158773363 21344244 181 18270698566058601628 21344244 246 18268719325076002062 21521721 280 18267309909697848673 2260408 40 17701251417623877803 23559900 14 18120927314128755145 23929065 36 17260733566220644648 25019877 29 18336265768343008804 255183 313 18195500784007627432 255183 451 18054226531793007455 38695281 34 18411418457421532771 4017518 198 18341623663573815366 4280585 95 17615678540842565330 4461854 278 17977684313816014563 46194498 28 18265612074734177059 5265222 85 18264499558188106748 59755656 215 18259988158319319011 6669772 16 18341900722880813198 6700243 42 16692189881684397326 9658208 31 18054224607927396168 > 624.59 13.32 6.7 1.08 21.63 8.37 0.04 -6.47 0.69 -10.28 -2.71 -0.54 0.79 0.49 > 1388.504 > 337.8 > 2 5 10 $$$$