25093465 -OEChem-04192406253D 50 53 0 0 0 0 0 0 0999 V2000 6.3444 -1.1768 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 1.8527 -1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 0.7724 0.9721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.4597 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 -3.2915 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 1.2977 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 1.3115 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 2.4857 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.0712 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 0.0325 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 2.4471 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 1.2921 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 1.3457 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 1.3410 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 1.2205 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 1.3070 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 1.3604 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 3.8188 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 0.6889 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 1.3563 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 -1.2355 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.5756 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 -0.6045 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 -1.7214 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6633 -2.4998 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -1.7792 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7236 -2.8961 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0847 -2.9249 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 -2.8365 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -0.8541 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 3.3627 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 1.2729 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 1.3608 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 1.2302 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 1.3225 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 1.3825 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 3.9597 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 3.9207 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 4.6404 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0051 1.5643 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8068 0.7429 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 0.3103 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 0.2810 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -1.7121 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2293 -1.8015 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8302 -3.7885 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 -3.8394 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5984 -2.4091 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5691 -2.4467 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2357 -3.9209 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 21 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 25093465 > 0.8 > 1 16 22 26 7 17 21 18 12 23 19 28 14 31 3 20 8 25 11 27 4 5 29 24 10 9 15 30 13 6 2 > 40 1 -0.28 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.44 2 -0.57 20 0.54 21 0.43 22 -0.14 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 8 -0.14 9 -0.15 > 6 > 6 1 2 acceptor 1 3 donor 5 1 4 5 21 25 rings 6 22 23 24 26 27 28 rings 6 6 8 9 10 11 15 rings 6 7 12 13 14 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017EE55900000001 > 75.8876 > 30.448 > 10571361 74 18127688443141347031 11135609 99 18413108364424214918 11393246 34 18335138674819943663 11497681 19 18407762547268685188 11621639 148 18342165680273055520 117089 54 18340775832059916678 11756154 67 18336831905510199342 12120059 9 18116972435349590922 12522641 126 18114753736790782324 12623949 98 18412272739501816500 12645989 146 18408326570705564821 12895837 130 8646478623143135531 13533116 47 18412547634647067192 1361 4 18339643472548355067 13782708 43 18408604773064609529 13989917 61 18412265034805902990 14211702 104 18343590624718284191 14428016 167 18337106770300548354 15152005 304 18196383528626671526 15352257 5 18410014334033931319 15475509 35 18131064965601991962 15510800 12 18113626715396484371 16994733 274 9727629488486929398 17492 89 18411419496888462744 19958102 18 18187083983784494571 20028762 73 18271808995188107038 2026 5 18408601436076331755 20505436 4 17487337299383664156 20567600 247 18411981347229451523 21049683 271 18408891716505944324 21130935 74 18342459252717002209 21197605 99 18342460378394611542 21424621 283 11024112049116300773 21585481 151 17916032261441433870 21585483 132 18338222834853894923 21682296 61 18408045096002933289 21792938 169 18264759026264023916 21987483 16 17414702465993364031 23522609 53 18123224317893962997 23569943 247 18189897521901501362 24893989 43 17988085624910559678 25222932 49 18335701590535582518 2748736 6 9223228512207276895 328310 630 11386361531207588207 3504750 166 18341897351622103425 3663271 9 18059582416325161169 439807 62 18413669128270437063 4461854 278 17632293476373617982 44880568 143 17095793413318957605 465052 167 18343305847180598948 50009960 94 18116134594388552890 5104073 3 15697419156949938081 5718773 13 18410011026703339634 5719381 36 18115297882834705746 636775 8 18267875978604583462 6691757 9 15697702753661722740 7495541 125 17846218925291659689 7970288 3 18194683666416623098 8863177 126 18335141985944134770 9555976 147 17631748071118494257 > 570.12 23.33 4.17 1.11 9.62 1.67 -0.06 27.36 -0.32 -4.61 -0.11 1.9 -0.08 -0.15 > 1254.691 > 309.5 > 2 5 10 $$$$