20793639 -OEChem-04192400063D 41 43 0 0 0 0 0 0 0999 V2000 1.2377 -1.6991 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 0.3294 0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 1.5144 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -0.3395 1.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 0.5074 1.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 0.1010 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 0.1191 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.4222 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -0.5940 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -1.1011 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.0732 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 -0.3592 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 -1.3313 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 0.8431 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 2.4301 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.1413 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -0.5861 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 -0.6063 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5977 1.0351 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.1162 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 0.6714 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -1.4799 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 -0.9749 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 -1.9111 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 2.0197 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -2.2723 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 1.6072 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 3.2939 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 2.0618 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 2.8064 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 1.2842 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8143 -1.2409 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 0.3309 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 -1.0989 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 2.0184 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -1.8369 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 1.3773 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 -2.4617 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9500 -0.4863 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2356 -2.0550 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9678 -0.6906 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 20793639 > 0.6 > 1 6 8 10 4 2 9 3 7 5 > 32 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.06 16 0.1 17 -0.14 18 0.14 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.51 31 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.49 5 -0.46 6 0.12 7 0.45 8 0.39 9 0.63 > 3.2 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 3 7 8 9 rings 6 16 17 19 20 21 22 rings 6 6 10 11 12 13 14 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 013D492700000001 > 96.7332 > 35.524 > 10 15 13398622836945669926 106641 1 11527941270527400943 10693767 8 18411410692216165750 10835480 77 17750241460102028996 11315181 36 17346601876537333465 11524674 6 15769772460018777637 11796584 16 17060341812290370943 12236239 1 18272936020143531936 12516196 113 17989485225301263424 12670543 26 18113617871842185916 12838862 33 17967809484338591244 13288520 33 17775286062923551641 13533116 47 17604142632953851794 13540713 4 17680439032419873265 13540713 5 17826505570272555152 13668630 136 17846785091969207878 13685833 64 15913326918549866255 1420 363 15195569004591357006 14528608 73 18335421279029973394 14848160 23 16415478250931049411 14849402 71 9366762105909029574 14931854 50 18262223487851562511 15048467 5 12107787419412236916 15183329 4 18333729113402469231 15238133 3 11458430111118108062 15475509 35 16056879079600832134 15706992 2 12468644880516456471 15716309 27 14333408947539855535 17844677 252 15769779056545290074 17857418 61 18413109437938730570 18222031 100 18273213110211919224 18335252 98 16057163917763021966 18681886 176 18131061662508526907 19489759 90 16917072127228820217 200 152 18409169895923401184 20028762 73 18201719544497000718 20281389 69 12396293768344889390 21033648 29 13551763992951041540 21150785 3 18272088326864574636 21236236 1 18262805059934307609 21267235 1 18412828019334690955 21521239 73 18410570708165679579 21637258 2 17131828776799070909 21756936 100 11891335374404200801 221357 26 18186232931245064981 22224240 67 10375871879427929013 22956985 138 17057546737895477894 23035841 295 17989209248367786667 23198884 109 18187363238510662671 23402539 116 18409171004251680220 23522609 53 18055665925389311832 23559900 14 17846207925600346337 25147074 1 18043245739072709968 2838139 119 14562808888901272495 29717793 49 18341058449882186054 3004659 81 18409726274597711506 3009799 131 17676205784262611716 34797466 226 17060340772676306712 3663271 9 9151174251005851437 4325135 7 18408605838321799436 465052 167 15123791799135619788 5385378 56 8502386549869727141 559249 180 18131632271285247191 5718773 13 16199573819191624295 59682541 35 13901900125152965798 59755656 215 18261397711411057582 7226269 152 12251900399606176527 7495541 125 16630804430708753056 > 447.54 18.28 1.71 1.16 0.82 0.44 -0.01 -6.05 -8.86 -0.47 -0.08 -0.57 -0.22 -1.32 > 972.03 > 245.1 > 2 5 10 $$$$