10451339 -OEChem-04242419493D 43 46 0 1 0 0 0 0 0999 V2000 1.1176 -0.5316 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.2503 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 2.1114 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.4232 2.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.0054 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 4.2487 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 -0.8128 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -2.6931 1.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.0473 -1.1987 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0560 3.5548 -2.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -2.0917 0.8180 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5653 -3.0538 -0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4407 -0.6347 0.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1506 -2.5123 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 0.3485 1.1715 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9305 0.2324 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -0.4682 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 1.8105 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.7750 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.6110 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -1.0304 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 0.6341 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -0.0567 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.5131 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 3.3813 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 -0.2076 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -2.4472 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -4.0676 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -2.0723 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -2.8125 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -2.9526 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 0.0946 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 1.9449 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 2.5070 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -1.1539 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 1.0593 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 1.3054 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -0.5574 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 0.5118 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 -1.1371 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 0.2509 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 2.8054 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 4.4376 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 21 2 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 10451339 > 0.8 > 1 11 9 12 6 10 5 3 7 2 13 4 8 > 35 1 -0.26 10 -0.8 11 -0.04 12 -0.04 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.43 20 -0.15 21 0.66 22 -0.15 23 0.09 24 0.06 25 0.78 26 0.42 27 0.1 28 0.1 29 0.36 3 -0.43 35 0.15 36 0.15 37 0.45 4 -0.53 41 0.06 42 0.37 43 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.68 9 -0.49 > 6.8 > 10 1 10 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 13 15 16 17 rings 6 16 17 19 20 22 23 rings 7 1 8 9 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 009F798B00000001 > 94.3757 > 51.757 > 10930396 42 18044626851228274248 1100329 8 18340202015543428034 11578080 2 17829050905357264605 12173636 292 17038665236464024556 12236239 1 18130504154247202731 13134695 92 18113894935977219445 13140716 1 18200881802409049371 13149001 5 18189913069983461042 133893 2 18118147924384707209 13911987 19 17968676959772931166 13965767 371 17120889507728243705 14787075 74 17917988399457649730 14955137 171 17984174536962907200 15439362 3 18263640843390487197 1601671 61 18268423547293153925 16945 1 16733279962315928850 17492 54 18335432295948232972 17980427 23 18131358487846410049 1813 80 18341060613991860916 20691752 17 18122928450765978526 2255824 54 18411135861827311103 23419403 2 14965224617202243795 23558518 356 17904748222154586838 23559900 14 18339356486795956787 283562 15 18191587441883256810 3060560 45 18336533993197534015 3380486 145 18049735022245594953 34934 24 18053108328525269777 350125 39 17974582590785232770 404807 78 16233641856251172725 46194498 28 18261661645904634989 474 4 18337665446439035705 5845 1 11160256885850093461 59554788 62 18051987917306991384 70251023 43 17759804745604669395 81228 2 17322139735426264432 9981440 41 17335321118985601824 9999458 23 18261946449006362911 > 479.04 6.98 3.81 1.64 3.36 3.4 -0.24 -2 1.37 -2.89 1.23 0.79 0.63 -1.06 > 1048.845 > 255.1 > 2 5 10 $$$$