1378975 -OEChem-06201305513D 48 49 0 0 0 0 0 0 0999 V2000 3.2755 -1.2400 -0.9804 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -1.2399 0.9805 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -2.2124 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -1.3349 -2.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -2.2124 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -1.3346 2.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 2.0254 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 2.0254 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 2.8066 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 2.8066 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -1.2394 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -1.2394 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -1.2394 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -1.2395 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 0.3791 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 0.3792 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -1.2395 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.2396 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -1.2397 -2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 -1.2397 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -1.2397 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -1.2397 -2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 0.5834 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 0.5834 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 1.9404 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 1.9404 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 3.2500 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3936 3.2499 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 1.1038 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 0.5394 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 1.1040 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 0.5393 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -1.2244 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -1.2247 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -1.2360 -3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 -1.2361 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -1.2356 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -1.2357 -3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -0.1794 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 0.4806 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -0.1795 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 0.4807 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 3.1882 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0154 3.3897 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 4.0933 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4844 3.1881 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 3.3894 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1106 4.0932 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 1378975 > 1 > 1 87 44 31 51 104 95 82 72 78 10 114 105 101 115 55 49 84 111 102 107 59 18 39 25 106 86 117 8 71 66 76 92 60 21 64 30 58 2 88 47 108 100 93 99 112 11 103 83 110 94 80 90 85 45 20 109 17 96 53 116 63 34 97 35 38 15 12 41 14 57 65 7 40 28 69 74 79 73 54 5 37 91 50 16 113 24 52 48 6 98 62 75 23 26 33 56 32 36 43 42 77 81 3 89 61 68 19 70 29 46 67 13 4 22 9 27 > 32 1 1.2 10 -0.57 13 -0.01 14 -0.01 15 0.11 16 0.11 17 -0.15 18 -0.15 19 -0.15 2 1.2 20 -0.15 21 -0.15 22 -0.15 23 0.06 24 0.06 25 0.66 26 0.66 27 0.28 28 0.28 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.65 6 -0.65 7 -0.43 8 -0.43 9 -0.57 > 10 > 8 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 6 11 12 13 18 19 22 rings 6 11 12 14 17 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00150A9F00000001 > 55.363 > 40.662 > 10554248 39 17131280064852257374 10674148 151 16806471123500497094 11578080 2 18410852161593596775 11961588 58 18342171134148421203 12633257 1 16951123023331079444 13140716 1 15359919488616854439 13257819 101 18343303677625788124 13911987 19 16917072165762238911 14251764 30 9583526412329467984 14739800 52 18187356589310698561 14767858 380 15985107405086271950 15238133 3 17895204333035375068 15475509 35 11025806396218400228 17492 54 16702302351505276247 19438510 23 18408038494459033449 20775438 99 13613365188337827284 21033648 29 18114192950909975250 21421861 104 14490478608201948462 21475661 188 18334015020722392220 23559900 14 17895773811160264190 23569914 2 17906407221892468917 24180151 46 15647323100717964873 2838139 119 18413102866259303980 312425 54 17458059374545228866 33382 64 8574423236006143671 3459 39 17530959151598733173 3472631 163 18408602527065661093 3680242 22 14707213248830495654 392239 28 17022893601520611772 474 4 17844259630357429442 5104073 3 17240481403280278283 5372103 7 18272930526849497804 > 536.97 16.99 3.48 2.25 0 3.59 0 24.82 0 0 0 0 -1.49 3.94 > 1103.361 > 308.1 > 2 5 10 $$$$