68783 -OEChem-04182422263D 52 55 0 1 0 0 0 0 0999 V2000 -3.4802 -0.0253 -1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -0.2281 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -0.8474 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.3088 0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2876 0.8889 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1174 0.7572 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7685 -0.5326 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5223 0.1633 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5636 -1.5842 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 2.1025 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -1.7753 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 1.6750 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -0.6526 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4087 -0.4866 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 1.9466 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 0.5786 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -0.5889 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -1.9559 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.8688 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -2.0065 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 0.4821 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -1.8052 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 3.1372 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -0.8028 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 0.9191 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 0.6798 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -0.4238 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -1.5513 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -2.4699 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 2.9933 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 2.3476 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -2.0307 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -2.6421 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 1.9214 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 2.2412 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -0.6723 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.6415 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 0.3747 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -1.3660 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 2.9245 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -2.0470 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 -2.8250 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -0.9475 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -2.9084 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -2.0332 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 1.3317 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -1.5139 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -2.4933 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 -2.3381 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 3.1212 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 3.2699 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 4.0277 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 68783 > 0.6 > 1 3 2 > 18 1 -0.68 13 0.14 15 -0.29 16 -0.14 17 0.45 19 -0.14 2 -0.57 20 0.06 21 -0.14 22 0.06 23 0.14 24 0.49 3 -0.57 40 0.15 43 0.4 46 0.15 6 0.14 8 0.34 > 2.4 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 8 10 12 rings 6 13 16 18 20 21 24 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 19 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 00010CAF00000001 > 72.7614 > 40.692 > 10062212 137 18131625669377233253 10366900 7 17676206862035509762 10967382 1 18338516442811691696 12011746 2 18333730199849697782 12107183 9 17544754534633952690 12166972 35 18202565090233722704 12236239 1 17775288278525224771 12403259 226 18409721855135094341 12403259 415 17894623764857138549 12403260 363 18411980264908164161 12516196 113 18272368664286836112 12553582 1 18411128113864616666 12596602 18 17203608211554247482 12616971 3 18131632313580974421 12788726 201 17489045819449994833 12916754 54 18413106191001503001 13140716 1 18267870656010845226 13224815 77 18408320016627396257 13288520 33 18343022172695101949 13533116 47 18271524311569658624 13583140 156 17822297889628728970 13862211 1 18410290281909971530 13944108 23 16024478404244096869 14341114 176 18409453591397982785 15196674 1 18410573959534849048 15788980 27 18407759218246692908 17349148 13 18060700589258523774 17492 89 18341048536592011631 17844677 252 18411423903508687781 1813 80 18129394730404360260 18681886 176 18343297081479336810 19591789 44 18410009935749738051 200 152 18273493459664371152 20028762 73 18202278138800040367 20612939 158 18409729603250373429 20645477 70 18335980960729819992 21033648 29 17604136095401768733 21267235 1 18411708664573086838 21682296 61 18270972219758064678 21709351 56 18410568470619464229 221357 26 18408600353416713485 221490 88 18335708294593662762 22393880 68 18114447994868813069 23402539 116 18343579612110524045 23522609 53 18124065461616533673 23557571 272 13830142667102021498 23559900 14 18410847785095788408 25147074 1 18270981084243555160 3004659 81 18334852831286427928 312423 11 18341905094640919049 335352 9 18411420600546578973 3380486 145 17755883140210914835 34797466 226 16988285369973759856 350125 39 18410578361945211081 4214541 1 18410855430216637877 46194498 28 17458627860606246708 5104073 3 18411980234822437929 5281201 14 18259982682188855941 9709674 26 18334859449983914651 9981440 41 17544190940963464320 > 476.3 11.57 2.58 0.96 1.89 1.09 0.06 -3.8 -1.22 1.58 -0.12 -0.93 -0.12 -0.38 > 1029.757 > 260.5 > 2 5 10 $$$$