60193979 -OEChem-04262423093D 68 72 0 1 0 0 0 0 0999 V2000 1.8865 3.8375 2.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 2.4483 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -1.9886 -0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -2.6524 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 2.0100 0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 1.3552 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 4.7367 -1.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -0.4887 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.8104 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -1.7409 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -4.7175 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.6872 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -0.0570 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -1.4586 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -2.3302 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -3.2822 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 -5.6985 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -5.7393 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 1.2665 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 2.4469 0.7409 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1436 -0.7914 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 0.1174 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 3.0362 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 2.7907 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -2.1344 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -0.2528 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 4.1247 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.5189 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -1.5908 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 4.1902 -2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 6.1948 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -0.9898 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -1.4956 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 0.0973 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -1.5025 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -2.5303 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -4.8595 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 0.7429 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 0.5240 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -0.7323 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -1.7388 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -3.2343 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -1.6396 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -3.2360 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -2.7472 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -5.3499 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 -6.4917 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -6.5575 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -5.4173 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 3.2033 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 2.2090 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 2.2617 2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 3.6803 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -2.8795 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 0.5195 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 4.0045 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 4.7131 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -3.5561 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 4.2070 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 4.6119 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 4.4263 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 3.1040 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 6.4867 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 6.6524 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 6.6227 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 -1.4812 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -0.5741 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -0.2133 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 59 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60193979 > 1 > 1 14 25 24 12 11 8 23 6 21 16 13 18 19 22 9 20 10 15 3 2 17 7 5 4 > 39 1 -0.68 11 -0.19 12 0.3 13 -0.18 14 0.27 15 0.27 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.57 25 -0.15 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.36 30 0.27 31 0.27 32 0.28 37 0.1 4 -0.81 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 51 0.27 54 0.15 55 0.15 58 0.15 59 0.4 6 0.03 7 -0.81 8 0.18 > 9.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 13 19 21 22 rings 6 21 22 25 26 28 29 rings 6 4 8 9 10 14 15 rings 6 5 8 12 13 19 20 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CBB00000001 > 90.3792 > 61.072 > 10258939 38 18121200229256757928 10290309 65 17978522935532685427 10411042 1 18268998755321296898 11045515 52 18338523048376635883 11135609 149 17982712367061269023 11297750 10 18341327894244368992 11763715 3 18118707610046679806 12107183 9 18129122146248407931 12160290 23 17833032340109500786 12293681 160 17697306322954533544 12403259 226 18270121347960305970 12788726 201 18260827073023136683 13140716 1 18201450159947628136 13690498 29 18194711261639633126 13911987 19 17906736903687195716 140371 6 17687748659262993889 14400156 350 17110427049732535597 15219462 58 14000611143615743953 15775530 1 18341038722438831432 15878777 1 13423691293483020339 17492 89 17910961571428285707 19319366 153 17548120144237937037 19427546 20 18337402552334788726 20739085 24 17691401232142194497 20775438 99 17910069738685245893 21033648 29 18121214278021572512 21049683 271 17981335796157298644 23559900 14 17836080453147327963 24771750 20 16602947491870125293 255183 451 18054234503199964095 3103668 31 18334292064083754767 3383291 50 17836652924716171074 3388396 114 17611502956890055796 3421961 26 17983018052504869779 394222 165 17175182296822940016 4017518 198 17474665053911021986 4409770 3 18337114441200919787 44802255 64 17754755835706997222 46194498 28 17326035756686059847 5309563 4 18270406125820394094 563151 97 17116357269897557912 6898599 12 18263657169214449980 > 621.01 9.95 9.41 1.48 0.11 14.04 0.21 -21.38 -2.35 -5.4 -4.6 0.17 1.64 3.15 > 1326.078 > 345.3 > 2 5 10 $$$$