69919565 -OEChem-04252421313D 41 43 0 0 0 0 0 0 0999 V2000 -3.9601 1.3660 0.1038 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4086 -0.4350 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.0485 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.4794 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 1.8305 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 2.2495 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -1.8090 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.0830 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -0.8292 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 0.1746 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 0.6316 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 0.5616 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -0.5581 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 1.9183 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 0.9979 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -2.6797 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -2.1909 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -1.0151 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -1.3814 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 1.5289 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 -0.9716 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 2.5640 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 3.2930 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -2.2335 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.6409 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -0.5011 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 1.2994 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.9267 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 1.7159 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 1.4606 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 3.0008 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -3.7414 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -2.8733 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -1.6974 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 -2.3139 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 1.8785 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 1.0075 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 2.4178 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 -1.1000 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -0.2274 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -1.9262 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 3 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M CHG 1 1 1 M END > 69919565 > 0.6 > 4 3 8 6 7 2 1 5 > 31 1 -0.21 10 0.03 11 -0.14 12 -0.18 13 -0.14 14 0.49 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 0.14 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 0.03 5 -0.15 6 0.21 7 -0.15 8 -0.18 9 -0.15 > 2 > 3 6 1 2 3 4 5 6 rings 6 10 11 13 15 18 19 rings 6 2 3 7 9 16 17 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042AE34D00000004 > 76.8762 > 15.254 > 10366900 7 17203324477245182921 10411042 1 18124592240246639279 10595046 47 18335984250758943924 10616163 171 18413108363854586871 10912923 1 18333731312757930408 11045515 52 18113332042143781685 11315181 36 18335420183776506440 11524674 6 16487258794114862559 11796584 16 18272089370874326590 12107183 9 17832139420919699970 12236239 1 18260548926682528948 12616971 3 17894631440026720288 12821665 9 18191312786929951684 13167823 11 18408039615529750530 13288520 33 18342738533440015375 13583140 156 17489295374566766738 13631057 29 18339642376994032587 14528608 73 18334300903026307412 15042514 8 18410858781113892859 15183329 4 18187640284642894174 15196674 1 18409730664328821962 15250474 111 18335690642363336338 15788980 27 18334861610653105834 17834072 33 18407761447878103476 17844677 252 18342744048046479640 17857418 61 18335697239569551274 18681886 176 18341609339836549986 18927931 339 18342462560285016079 19489759 90 17988921137281637849 200 152 18335701680085596314 20511986 3 18261098682565131652 21033648 29 15841260459477822506 21065198 48 18407759244538781662 21236236 1 18413670219076118087 21267235 1 18410016571991538939 21709351 56 18113615677667662604 220451 1 18410302401895996792 2297311 6 18059585723054027917 23081809 10 18113058246979383324 23402539 116 18411696578171021829 23557571 272 18130796675969391557 23559900 14 18272079530608470672 29717793 49 18341334405883995598 300161 21 18335416859609118800 3004659 81 18335701620694753378 335352 9 18341609352979927823 34797466 226 17702958044912877116 3545911 37 18340487772850231704 4073 2 17968101962631319514 4214541 1 18410855451538370120 474 4 17531253915293869604 497634 4 18335139808105864789 5104073 3 18342176695524467448 542803 24 17894914027268221720 559249 180 18409726231759178675 573450 72 18409724049846947898 6327066 14 18044931269746836445 67856867 119 18336545023259502332 6823239 73 18059281150112640816 7062679 117 18411703222406183894 7495541 125 17917709145548743248 9709674 26 18342745087117504335 > 427.19 15.17 2.45 0.8 13.99 0.34 0.03 0.49 1.46 -3.15 0.11 0.43 -0.03 -1.69 > 935.398 > 232.8 > 2 5 10 $$$$