54642461 -OEChem-04162407083D 62 65 0 1 0 0 0 0 0999 V2000 -8.1349 -1.7195 1.0491 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -0.4318 -1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -3.3334 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -0.0735 1.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6679 0.4894 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.1881 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.2290 -0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 0.0108 -0.5569 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -1.0162 0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -0.8906 0.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -0.2996 0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4194 0.8546 -1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1569 1.0924 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -1.1227 -0.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5603 1.7652 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 0.7381 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -2.4901 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -0.1429 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -0.0814 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 0.4208 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -0.0140 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 0.1318 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5161 0.3812 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 0.2133 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1014 0.1702 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4791 -0.4968 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8909 1.6495 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7898 0.3331 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 0.2901 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3234 0.3714 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8171 -0.1065 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2290 2.0398 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1922 1.1618 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1467 0.5225 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.8071 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.3024 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 1.7294 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 1.0028 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -1.2870 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 2.7104 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 2.0174 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 0.3306 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 1.7375 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -2.9548 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -2.4241 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.1120 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 -1.1790 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.2568 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -4.1980 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 1.0971 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -0.0117 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.1847 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 0.1125 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1646 2.3625 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4425 0.3964 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8281 0.3141 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5668 -0.7901 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5210 3.0283 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2339 1.4659 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2363 0.6189 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9312 -0.4132 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7714 1.3988 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54642461 > 1.2 > 1 66 59 62 15 10 76 52 77 38 13 31 33 24 22 32 36 30 34 72 50 11 9 14 7 21 56 75 64 53 51 18 25 43 71 61 19 67 48 44 27 69 12 42 54 20 39 41 63 65 8 49 16 57 47 40 70 2 73 26 28 23 79 46 35 74 6 5 17 4 58 37 55 68 3 78 45 80 60 29 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C71D00000001 > 85.7431 > 55.877 > 10165383 225 18343580742256868830 10299344 5 17385725803278638985 10580692 12 15769779044325116768 10674148 151 18040434408300102425 11408170 108 13984935196180128096 11409948 35 16343431592444341166 12089408 11 17385444327600282471 12098696 120 18131353003072673607 12144603 126 17458345238625029489 12664476 115 18272365369319595361 13383668 1 10737551827439427496 14150022 121 18261392192510568781 14251764 46 14634588276390072153 14937079 2 18339357573861331300 15061470 23 18186800275002985220 15247644 1 12396300348314668824 15274700 256 17458341940581386372 15301273 46 18272089383505592173 15347591 1 17388525026069103109 15510794 2 18410859841037560638 15773216 30 18129949949528588422 16087824 20 18412544288587994489 16728433 110 14273741767373480255 18335252 98 17894628141787450610 21057603 130 13912326810993416675 21362267 20 16153429480119984843 21362267 313 18115865209649087672 21895431 317 14707750833640998088 232437 2 16153707622191496568 3092352 35 17312821580807779554 3178227 256 18410291419258328544 335507 130 16081085978519922526 5028188 123 17704065235197945061 54039377 194 7925910379229381283 67123 10 16732702752801851477 9663363 56 18272931622218684553 > 644.05 42.09 1.68 1.24 11.45 1.02 -0.02 -12.62 -9.32 -2.38 0.27 1.78 0.02 1.17 > 1372.795 > 357.5 > 2 5 10 $$$$