54070256 -OEChem-04262414523D 56 59 0 1 0 0 0 0 0999 V2000 -2.0649 -0.4483 -1.3910 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 0.6805 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 1.0285 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 2.5078 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -0.4011 1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.8801 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4739 2.4891 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 2.3558 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 0.3578 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 2.0991 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 1.8873 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 2.8880 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 0.9504 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -1.9629 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -1.7350 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 2.5285 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 0.5908 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 1.3800 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -3.2593 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -2.8458 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -4.3410 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -4.1392 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4992 0.1206 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.1584 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 -0.3572 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9356 -1.2059 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 -1.0954 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8221 0.1971 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 -1.2796 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 0.0132 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4441 -0.7252 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 2.2510 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 3.5839 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 2.1874 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 3.4520 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 2.0303 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 3.7837 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 0.3323 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 3.1465 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.3137 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -3.4244 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 -2.6995 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -5.3527 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -4.9926 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3526 0.8067 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 -0.0322 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 -1.0349 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -0.0779 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7194 -1.6636 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3124 -1.0725 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 -1.8961 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 -1.5303 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 0.7765 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 -1.8540 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9525 0.4453 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 -0.8682 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 54070256 > 1 > 2 78 32 76 11 29 66 45 91 83 75 27 41 4 61 14 64 79 74 26 22 65 42 58 47 39 38 52 68 53 90 54 40 15 25 43 30 89 86 3 49 18 70 94 55 6 82 63 62 13 19 77 7 21 67 71 80 34 96 23 84 24 5 98 50 33 81 35 97 31 17 69 37 16 57 8 28 51 44 1 85 56 99 73 59 9 93 46 20 100 92 48 72 12 88 36 87 10 60 95 > 43 1 -0.08 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.42 25 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.18 7 0.14 8 0.06 9 0.2 > 10 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 9 14 15 rings 6 10 12 13 16 17 18 rings 6 14 15 19 20 21 22 rings 6 25 27 28 29 30 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03390BF000000002 > 73.7375 > 35.595 > 10119406 146 18409167714470755543 10369192 42 13623531238250856088 10391435 84 18341888624485467256 10940486 97 18260269676567891620 11200772 48 18409445860667814063 11578080 2 16768160019572601769 11756154 5 18410571820925881753 11756154 67 18261394476910131437 12643181 29 18409448073124786074 14674994 50 17561073752406443791 14856354 85 16298397837468687841 14950920 106 15410613761486364930 15183329 4 17967814925371338104 15347590 135 11671778286646808237 15439362 3 17761772867677497101 15510800 12 17846232042068475902 16628084 112 18118959183471715515 17492 89 18121502620391623544 18603816 31 17702930471053571230 19319366 153 17458903708986116658 19958102 18 18266743472451807852 20721686 146 16010144282275240533 20721686 56 18129953265279796182 21133665 82 18269275669078941750 23559900 14 18272363205262831136 23576562 1 17749397017369666012 249057 3 18333732411985228212 3383291 50 18343300379550379571 340366 18 18259990387529301965 395649 100 18409733968176797326 4015057 19 17416948655899656097 4017518 198 18343017757516916174 4073 2 18342176670772553770 44062 13 18337113461742849346 4440575 13 18188478087478073266 44802255 64 17749385915100134463 484989 97 18335699512050518379 5085150 59 18272360958683561998 513202 73 18117568542424521227 58260988 521 18261691320070806451 6009941 240 18411136922984946294 6138700 20 18342455933435204293 6431902 208 18341895247135627062 > 619.23 20.06 4.39 1.35 38.36 3.46 0.03 3.9 6.14 -6.35 -0.42 -0.26 0.4 1.83 > 1320.208 > 345.2 > 2 5 10 $$$$