41272346 -OEChem-04262404313D 50 53 0 0 0 0 0 0 0999 V2000 -2.7552 2.1164 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 1.4193 -1.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 -0.4293 -0.5194 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6444 1.0884 -0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -0.4087 0.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -0.7907 -1.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -1.4495 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 -0.7759 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 -1.5450 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4648 -0.8692 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 -1.8641 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 -0.2063 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 1.1441 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 2.1401 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 1.9307 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 3.4011 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 0.6045 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 2.9822 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 4.4526 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 4.2432 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 0.4621 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -1.6690 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -1.8725 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -2.7537 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -3.1308 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -4.0162 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -4.2040 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 0.4613 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -2.4043 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 -1.1146 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 0.0143 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -1.7263 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 -2.3185 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -0.5972 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 0.1199 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -1.1677 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 -1.8504 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 -2.8786 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -1.0397 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 -0.2145 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 0.1953 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 3.6486 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 2.8336 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 5.4351 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 5.0616 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 -0.9448 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -2.6219 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -3.2852 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -4.8527 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -5.1865 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 17 2 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 1 3 1 M END > 41272346 > 0.8 > 1 84 60 43 29 86 33 65 83 88 92 97 62 44 113 85 48 5 63 19 98 51 21 6 111 8 109 94 115 78 101 55 22 31 100 50 18 79 110 80 39 4 35 27 47 93 76 7 37 26 73 34 24 52 14 59 61 66 36 74 45 107 75 95 108 38 54 70 13 23 3 105 112 104 99 67 68 64 9 114 41 53 96 69 91 90 82 58 42 106 89 25 102 2 30 72 56 11 103 49 12 32 71 16 57 15 40 17 77 81 28 20 46 87 10 > 35 1 -0.57 12 0.56 13 0.57 14 0.12 15 0.09 16 -0.15 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 0.18 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.45 3 -0.96 4 -0.55 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 6 -0.55 7 0.5 8 0.5 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 6 14 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings 6 3 7 8 9 10 11 rings 6 5 6 17 21 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0275C41A00000001 > 74.1053 > 55.853 > 10928967 22 18342455928840148319 11014199 57 18121782720979280018 11049842 53 14854378362466876283 114674 6 18336543944573306184 11991303 11 17467342757620500108 12107183 9 18200606783290495769 12553582 1 18342452634182824959 12788726 201 17834398921324949024 13140716 1 17979068611116638041 13533116 47 18338801225741349923 13631057 29 18266181639390577278 13692114 37 17262704989956543848 13785724 45 18200323108847391495 13911987 19 17972906879894994700 13955234 65 18198338653325264129 14863182 85 18192709166708081932 14866123 147 17836363744863010585 17492 89 18193840336671613510 17859628 70 18339358681766708041 17909252 39 18339364054966533194 19319366 153 18263931097749141726 19427546 62 17618215552434044845 20028762 73 17911222138281652870 20511986 3 17416116416550988169 20775530 9 18261955120302701043 22033318 11 17913804694291623993 235170 7 16877659063379182279 23598288 3 18052545365360100140 23845131 108 17333078136872046385 25222932 49 18343018912836173446 3117164 225 18341621370035074345 314194 84 18409735088414363607 3421961 26 18412823616265387729 345986 75 17989210335078863769 3737641 26 18336275578153274259 44880168 125 17130991945245090511 46194498 28 17313672675858909205 463206 1 18409169934615588539 5309563 4 18340205189751346831 57527585 21 15505797215760293990 613672 6 18051382137992863943 6422251 121 18335140891023198539 86090 222 17677342731036805011 9777508 108 16899329638408735657 > 523.98 11.49 6.16 1.3 21.61 2.11 0.08 -11.53 1.3 -7.5 -2.21 0.26 -0.33 -0.23 > 1131.821 > 283.7 > 2 5 10 $$$$