22200187 -OEChem-04262415473D 60 62 0 0 0 0 0 0 0999 V2000 3.0178 -1.1234 -0.1919 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 -0.5403 2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1366 -1.0829 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -1.1188 -1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 3.3449 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -3.0499 -0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 3.3362 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -2.0989 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.1015 -0.9333 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -0.5536 0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.9396 -0.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -0.3338 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 0.8481 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -1.2199 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -0.0030 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 0.9161 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -0.5314 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 0.0998 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9793 -0.4939 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5441 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 1.2795 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1543 0.0479 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 0.4503 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -0.8792 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1107 -0.2254 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4423 -0.9151 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 0.9592 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 2.7124 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 -2.0138 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 4.7707 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -4.2197 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 5.2765 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -5.2241 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 0.5371 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -0.9190 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 1.1482 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 1.7646 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -2.1470 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.5039 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 0.6180 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -0.8485 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 1.8343 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.2009 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 1.9396 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3130 0.5752 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 0.0464 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7367 -1.3334 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 1.9367 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 1.0556 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0311 0.3016 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 5.2108 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 5.0434 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -4.6516 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 -3.9450 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 6.3647 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 4.9952 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 4.8269 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -6.1325 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -5.4923 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 -4.7977 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 22200187 > 1.2 > 1 20 22 25 19 24 8 12 6 31 27 18 23 9 17 32 28 30 5 26 15 16 21 7 14 4 11 2 10 29 13 3 > 35 1 -0.08 10 -0.66 11 -0.49 12 0.27 13 0.27 14 0.3 15 0.3 16 0.33 17 0.71 18 0.57 19 0.05 2 -0.57 20 0.1 21 -0.09 22 -0.15 23 -0.18 24 -0.05 25 -0.15 26 -0.01 27 0.18 28 0.81 29 0.81 3 -0.28 30 0.28 31 0.28 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.81 > 13.2 > 10 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 1 20 21 23 24 rings 5 3 19 22 25 26 rings 6 9 10 12 13 14 15 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0152BF7B00000001 > 70.415 > 50.748 > 10162869 55 18271232945937036013 10411042 1 18267303128492646270 10533779 47 18335432240567742075 11505856 67 16389601579927367884 117089 54 18123758548165876230 12342043 65 18187643566208937700 13533116 47 18410013247195910160 13673619 4 17968097482452753054 13782708 43 18187365402557436543 13785724 45 18340495452568105854 14347424 109 18412823603216981800 15131766 46 17911793884587533645 15183329 4 16845301591957676841 15348495 7 17969225714906814505 15419008 47 17676479549704948861 15840311 113 17703506705737179240 19301679 30 18268145345720092626 20505436 4 17630885113668087388 21130935 74 18339644538212031963 21315759 40 17846777421395214451 21792934 111 18186796994576314669 21859007 373 17168685515450013501 22033318 11 17986133853952151289 255183 451 18340494357462299846 3383291 50 17240766216506751067 397830 11 17679307622956089561 4144715 1 18114185254677143097 57816373 69 18409732841735368999 68570916 9 18198902699123041423 86090 222 17676209052685732818 9831232 110 18261116291646741351 9962374 69 18411409639817023902 > 626.95 24.68 5.37 1.38 48.43 2.7 -0.21 -16.4 -5.15 -17.22 2.21 0.84 -0.03 1.7 > 1307.416 > 357.6 > 2 5 10 $$$$