65553 -OEChem-04262413183D 59 62 0 1 0 0 0 0 0999 V2000 -0.0679 1.7963 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 0.8550 2.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 -0.3521 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 1.9735 0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 0.2633 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3712 -1.1074 -0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9678 -1.1767 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9622 -0.0677 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5104 0.4055 -0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3728 -0.8662 -0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0854 1.4730 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3163 1.2902 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -2.2701 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -0.4540 0.7987 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8114 -2.4454 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -2.1847 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -1.9964 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.6750 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -0.7963 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -0.1307 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.5691 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 1.5086 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 0.3685 1.1666 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4476 0.1775 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 1.4923 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 0.2573 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -1.1887 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -1.0471 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -0.8793 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 2.3627 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 1.3851 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 2.1039 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -3.2239 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -2.2889 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -0.1785 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -2.8136 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -3.2548 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -2.3091 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -3.0297 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 1.9129 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 2.5537 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -2.4037 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -2.3956 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -0.7092 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 -1.7274 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 0.7312 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -0.1182 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 -1.0319 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 1.5384 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 0.5190 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -0.2101 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 1.3021 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 2.4511 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 0.0020 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 2.5989 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 2.2380 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 1.3552 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 1.5570 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7023 1.3464 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 23 1 0 0 0 0 2 58 1 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 65553 > 0.8 > 1 2 3 > 12 1 -0.68 11 0.28 14 0.06 2 -0.68 23 0.28 24 0.45 25 0.34 3 -0.57 4 -0.68 55 0.4 58 0.4 59 0.4 > 4.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 5 7 8 14 15 17 rings 6 5 6 7 8 11 12 rings 6 5 6 9 10 13 16 rings 6 9 10 18 19 22 23 rings > 25 > 9 > 0 > 0 > 0 > 0 > 1 > 4 > 0001001100000001 > 91.9386 > 55.935 > 10062212 137 18187927356083609443 10906281 52 18041859388423081756 11089746 13 17489305261275527104 11112241 14 17631434821445791105 11132069 177 18335423486395587878 11796584 16 14779265302107170857 11961588 58 13398617382052094770 12236239 1 17917709072613342295 12403814 3 17531245089025072887 12422481 6 18188203204468266792 12553582 1 18261969516948441277 12633257 1 17676488375493157755 12788726 201 17775016647761945440 13140716 1 18334580139650265258 13224815 77 18410294739590107246 13533116 47 18130230328607278607 13583140 156 17203325671420489131 13692114 37 17175725460253256821 14178342 30 18337955713287966035 14223421 5 18337388249824829782 14251764 30 14129350598011697329 14341114 328 18041273365973905546 14739800 52 17489294253284884922 14790565 3 17975991078514332484 15142383 8 15574703673580701437 15163728 17 15696896739251567257 15196674 1 18410299128825228419 15209294 21 18343866610779258681 15238133 3 18409739434409609765 15375358 24 18341899610057138423 15536298 74 18342465806842422254 15840311 113 18127702522355034961 1601671 61 18335713757602406140 16945 1 18412269440956428646 17349148 13 18261104188370171078 17980427 23 18189047763106777452 1813 80 16732988621598535398 19784866 240 14562803305986658232 20511986 3 18200860800155731775 20715895 44 18263078830177207829 20775530 9 15287014206121964826 21033648 29 18131068272484268802 21304253 335 18339090293724348397 21421861 104 17822284635802648426 21452121 103 18343301435985409170 21475661 188 17560790091576365848 21756936 100 17628343077397868216 21859007 373 17387680627489459621 22149856 69 18196961966806078067 22182313 1 17970060046188755053 22950370 63 8286199457409540571 23503953 91 18333735727483144137 23559900 14 18271822206744035670 2838139 119 16773796948682955001 296302 2 17060621117860093478 312423 11 11959469867619286300 335352 9 18337399235760517991 34797466 226 16630811002319951713 34934 24 18413390938516576335 350125 39 18339085883030221198 3680242 22 18260265200947939410 394222 165 17243880148936667948 4072396 5 18333443248779128522 4340502 62 18343586222402835273 46194498 28 11314314932143669474 474 4 18343302599989858346 495365 180 17774724169041702190 5104073 3 18187368773990226371 58807428 26 18187359917915894010 59755656 215 18341339903410810846 6004065 56 18198610211628598589 633830 44 18272374204420043524 653340 110 18194402178259981721 6786 2 13087259169441552398 7064713 232 18411696621205032330 9777508 108 17759522166584149005 > 491.01 10.88 2.35 1.52 5.07 0.68 -0.13 -4.16 4.67 0.48 0.05 -1.31 -0.46 -0.01 > 1038.502 > 271.9 > 2 5 10 $$$$