54705674 -OEChem-05062420333D 43 47 0 0 0 0 0 0 0999 V2000 1.7324 -2.9835 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 1.7981 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 0.3883 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.3239 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 0.4394 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 0.4406 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 0.7554 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 0.7561 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 1.5072 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.5813 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 0.6461 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -1.8327 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -2.0671 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -0.8706 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 1.2737 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -3.2756 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 -2.0974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 2.6787 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -3.2888 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 1.1652 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 3.3057 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 2.5616 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -1.2449 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 1.3859 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.1601 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -0.1574 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 1.3876 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 -0.1788 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 1.3509 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 1.3521 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -0.1781 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 2.5023 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 1.6583 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -4.2228 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 -2.1299 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 3.2805 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -4.2406 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 0.5962 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -2.7913 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 4.3914 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 3.0681 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 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 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 54705674 > 0.6 > 1 2 > 25 1 -0.53 10 -0.12 11 0.56 12 -0.15 13 0.05 14 0.03 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.29 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.45 42 0.15 43 0.15 > 2.2 > 7 1 1 donor 1 2 acceptor 5 3 12 15 16 17 rings 6 12 14 15 18 19 21 rings 6 16 17 20 22 23 24 rings 6 3 10 11 12 13 14 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE0A00000001 > 58.9708 > 35.834 > 10319926 262 18270098211693942272 10411042 1 17762056940270599811 10493431 412 18411422770017084425 10498660 4 18411702088645834340 10615611 76 17531826756388136700 10616163 171 18409451422576953614 10670039 82 18335427889448944068 10967382 1 17257933694177390087 1100329 8 18338520862839681801 11135609 187 18264476309915482701 11370993 70 18339354146160196977 12107183 9 18118670034174281850 12173636 292 18338794520611456021 12236239 1 17822005463329074440 12390115 104 18271822180768912681 12403259 415 18059858419824512912 12403814 3 17458338645966411053 12553582 1 18193560193013328275 12788726 201 18117282668942077434 13140716 1 18048598419511995411 138480 1 17113819588190758147 13965767 371 17969214530558858796 14178342 30 18336536183831302250 14508225 48 17982439705821296615 14739800 52 18048869999749739008 14767858 380 18339905066738320117 14790565 3 18124323713894875033 15042514 8 18336832012900134355 15196674 1 18410573963734955238 15961568 22 17763175144160414192 16087824 20 18411698808567479319 16752209 62 18337955717925649246 16945 1 18410574019775310375 16988056 13 16027586693429514332 19591789 44 18122347865803070095 20510252 161 18343023327978014322 20739085 24 17760110435522449281 21033650 10 18190767356590729260 21065201 7 18342178899459874394 21236236 1 18340486763495889870 22122407 14 15647052698313845214 22149856 69 18048903822801857329 22182313 1 18270420329076359863 23227448 37 18412263968883640212 2334 1 17762055836663698279 23366157 5 18042687200494293482 23557571 272 18271820063265243548 23559900 14 18271534122197700364 2748010 2 18193848045963479143 283562 15 18337952419127275371 3091708 16 9198875459486809291 335352 9 18194401096238966006 350125 39 18338520841364507617 394222 165 17971192521611439299 469060 322 18192452946249316059 5048184 11 18337395941589095268 5104073 3 18192436260496660353 5265222 85 18269843189710983358 633830 44 17841430332924506437 7064713 232 18335415751618553796 7097593 13 17898547814556673482 7808743 9 18409449206796055984 84936 182 17840298926526634081 9709674 26 18343585139928814342 9862522 239 17822842079128227677 9981440 41 18335419049879170043 > 477.19 9.42 3.9 0.88 9 1.3 0 -5.78 0 -4.74 0 1.14 -0.16 0 > 1082.355 > 248.3 > 2 5 10 $$$$