70655412 -OEChem-05042418573D 48 50 0 0 0 0 0 0 0999 V2000 -3.3563 1.8978 -1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 1.7551 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.3171 1.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -0.2477 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4047 -0.7832 -1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 2.3919 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 2.0253 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 0.0153 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 -1.0061 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -2.1848 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 -1.1111 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.0677 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 1.1584 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -2.1323 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 1.1800 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 2.5280 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 1.3401 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.8374 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.1854 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5931 -0.9510 -1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 -3.3883 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.9832 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -0.8628 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -2.0993 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 -0.2516 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -2.6785 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 -1.9860 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 2.6430 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 3.2824 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 0.7026 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -1.1950 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 0.9433 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 -2.9690 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 0.7892 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 3.1854 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 0.2092 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 2.5839 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 0.0769 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 -1.5372 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 -1.3463 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -3.6108 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -4.2762 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -3.2222 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -0.8224 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -2.6209 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 0.7065 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0449 -3.6414 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6486 -2.3946 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 25 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 70655412 > 0.8 > 1 64 72 15 19 59 4 76 61 27 31 48 8 73 66 38 41 62 39 60 33 63 49 77 13 26 18 67 10 36 52 11 74 29 20 24 16 69 23 5 47 37 3 7 78 75 25 65 30 28 44 21 45 9 42 14 68 17 35 34 46 58 56 70 51 22 2 53 43 54 50 57 32 71 55 40 6 12 > 40 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 22 0.54 23 0.12 24 -0.15 25 0.16 26 -0.15 27 0.16 3 -0.73 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 0.44 7 -0.14 8 0.09 9 -0.14 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 23 24 25 26 27 rings 6 7 15 16 17 18 19 rings 6 8 9 10 11 12 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04361DB400000001 > 79.7983 > 40.597 > 10 15 11239998970933443927 10369192 42 13190342349375047609 10391435 84 18335976575499509498 10554248 39 13768193983492248520 10693767 8 18187640276717818938 10917259 69 17916583121937863569 10930396 42 12751235918566705167 11135609 201 9439402415555425333 11135609 99 18412825803057895390 11273773 46 18408603682902948403 11475781 23 13262686920306089106 117089 54 18045512056282810603 11763389 116 18131355172459427030 11809386 21 18342741762960419465 12633257 1 15769491027601874897 12760667 363 18272370889074627225 1361 4 18265338476474078266 13690498 29 17967532346551200373 13782708 43 18131351869886817416 14211702 104 18200603497202709534 14931854 50 18114172034899525595 14951699 99 10375870796737253554 15064986 266 18260556623855260849 15183329 4 18040151799467719674 15510800 12 18130517365635417926 15519825 34 14476664365447822885 15530120 55 17097507628707835071 15803439 3 16008749117123717507 16126227 98 10881403115201225781 18603816 31 17917135174904419791 19958102 18 18187365441117001882 20028762 73 18342458093893925262 2026 5 18271803493208472231 20567600 247 18410573955651215154 21033650 10 17095799911166937437 21196832 93 18262246628755804922 21307412 95 18335411418671740047 21315764 119 17894342294465253327 21344244 78 14476684169484119409 21637258 2 18201997728906152904 22393880 68 17895183411812144249 229767 8 17974860767755588203 23379529 103 18117844515384056035 23389318 12 18335146397772366596 23522609 53 17985019026339726152 23559900 14 18190171477297655245 25025965 108 17845356778678053719 25269216 80 15647339689015305899 270888 7 7997975673906124993 2748736 6 8214149525113577975 2838139 119 7925622272680545874 3004659 81 18260261962463424552 32027 91 18200027490627446427 3504750 166 18050853209134745048 373842 8 18269838623238627518 406291 66 18273209807282244703 42767 28 17967247624410233827 439807 62 18410296921496673575 474113 269 17775273972817318077 484985 159 18343027679708235345 5104073 3 17561369486574740640 5470011 282 18041284347899313388 5718773 13 18272647943775668230 59682541 52 15574986227163850938 6431902 208 18343304738593882518 6691757 9 17630335134463672545 7808743 9 8286198336328533545 7970288 3 18412825823889172827 96874 4 18412821365834646830 999808 66 18272938219114189374 > 528.97 22.83 3.48 1.43 12.57 0.94 -0.06 23 8.98 -0.3 -0.89 -1.47 -0.03 0.25 > 1141.783 > 290 > 2 5 10 $$$$