53382836 -OEChem-04262423163D 58 60 0 1 0 0 0 0 0999 V2000 -2.7369 3.1391 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 3.0009 1.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -2.2201 1.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.3990 -0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -1.1383 -2.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -1.3812 -3.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 -0.5637 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 -0.3131 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 0.7361 -0.9932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0630 1.5732 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 0.1568 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 -1.6707 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -1.0346 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3706 0.6702 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.1760 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -0.3289 -1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 1.3632 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -1.3464 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 0.9552 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -0.0582 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -1.1115 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.1901 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 0.1848 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -1.0278 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 2.6446 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -0.8424 -2.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.5414 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -1.7540 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9208 -1.5109 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 4.2021 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4308 -3.1959 2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 1.4283 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1027 -1.8361 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5352 -2.6319 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -1.3892 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 -1.1916 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.2885 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -1.9793 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3955 0.4078 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 1.4913 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 1.0410 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 1.9372 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -2.3427 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 1.7929 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -1.9251 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 2.1821 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 0.9366 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -1.2328 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -1.1687 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -1.6320 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3388 -0.3477 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -2.4917 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 3.8558 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 5.0586 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 4.5079 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 -3.9910 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 -2.7348 3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3230 -3.6633 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 26 3 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 25 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 53382836 > 0.8 > 1 18 22 3 14 24 20 5 23 19 21 11 8 17 13 6 15 10 16 4 7 12 2 9 > 39 1 -0.43 10 -0.12 11 0.1 15 -0.07 16 0.2 17 -0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.71 26 0.49 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 4 -0.3 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.9 50 0.4 51 0.15 52 0.15 6 -0.56 7 0.14 8 -0.14 9 0.42 > 6.4 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 4 7 12 13 14 hydrophobe 6 20 23 24 27 28 29 rings 6 4 9 10 15 16 17 rings 6 8 11 18 19 21 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8EB400000001 > 117.8483 > 50.769 > 10816530 145 16916776418245291626 11763715 3 17313400997613371980 12166972 35 17313392278417985102 12236239 1 18340761547562640268 12596602 18 18334008372814378560 12616971 3 18201710800032730500 12633257 1 17985003719782462571 12758862 11 17749939047328510133 12760667 363 18408040732374163555 12988421 55 16415479320267344854 13009979 54 16951141680843093087 131258 38 17176030471286694059 13140716 1 17559664234254984357 13540713 4 17701274528853239165 13583140 156 18335689499743299532 13782708 43 17530958129111621514 14068700 675 17968383445454062067 14840074 17 17845661481027083285 15183329 4 9295300443225749466 20105231 36 18201731661053423478 21033648 29 17345449532728034648 21315759 148 18411704249600154634 21796203 349 17914634962144683113 22182313 1 17559411170582201029 23522609 53 17387721335479635012 23559900 14 18041273369747113612 2747138 104 18411987992118832610 2838139 119 11671782650133042507 3380486 145 17704078378753022637 376196 1 17122542048157052341 392239 28 18408892857732349123 4073 2 18335986355398375394 469060 322 17561074826501552413 484985 159 17604136026729491549 497634 4 17967251979538668244 5104073 3 18337942399817562624 58260988 114 18113626650876587353 6009941 240 18114455696093379933 66674814 147 16371009667245759395 9896288 288 18340210665644167515 9981440 41 17558545803602549081 > 605.41 16.31 3.23 2.5 23.85 2 -2.22 -9.97 9.43 -5.84 2.75 -2.33 -1.17 0.89 > 1299.271 > 330.2 > 2 5 10 $$$$