6336338 -OEChem-05122419513D 42 45 0 1 0 0 0 0 0999 V2000 5.3571 -0.2577 -0.9404 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 1.6976 0.4412 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6153 0.9676 0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1197 1.8188 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 1.1446 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 3.0969 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -0.3037 1.3473 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7322 3.2471 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -0.4921 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -1.1158 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -0.2923 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -1.2620 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -2.4960 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -2.6299 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 -3.2461 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -0.8616 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 0.2874 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -0.8510 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 0.2979 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -0.2713 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 1.5216 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 1.0321 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 1.7227 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 1.5500 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 1.1295 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 1.7691 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 3.7715 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 3.3168 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 -0.8043 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 3.7527 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 3.8311 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -0.8066 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.9948 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 -3.2174 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -4.3125 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.3167 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 0.7213 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -1.2993 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 0.7456 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 1.6734 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 2.0318 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.9571 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 6336338 > 0.6 > 1 13 7 8 11 12 5 9 10 4 14 6 2 3 > 27 1 -0.33 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.1 21 0.23 3 0.41 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 5 0.27 6 0.27 7 0.29 9 -0.14 > 3 > 6 1 2 cation 1 21 hydrophobe 5 2 3 4 6 8 rings 6 11 16 17 18 19 20 rings 6 2 3 5 7 9 10 rings 6 9 10 12 13 14 15 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0060AF5200000001 > 60.8099 > 30.552 > 10871710 139 18259990374485754517 10928967 22 13397813562070496828 11488393 25 16606044833168873994 11640471 11 17968939678115529464 12173636 292 18267288851272300613 12553582 1 18267295611714692683 12714826 92 18130787897019477643 12788726 201 18336259124002181867 14142880 1 17822013082000054693 14251757 5 18411702122863323486 14420673 8 9150083544800204968 14790565 3 18270123384060466089 15463212 79 18333729091943275234 15475509 35 11883105594395839973 16752209 62 18339063926693524707 16945 1 18341880871331000139 16994733 274 15358235157927200975 17818456 19 17977648832942534394 18785283 64 17187577044606688977 20645476 183 18263359205372934083 20693207 138 17775279504255159904 20871999 31 18343298176020601581 21421566 26 18200031883703776575 21524375 3 18044933463883598561 21756936 100 17677349237811504648 22393880 68 18341619200965605502 22620623 9 17988066859986575463 22907989 373 18343298167219781133 23419403 2 16986277695441537323 235170 7 17774181079655348708 23557571 272 18129083675655670264 23559900 14 18059002879624767482 23598288 3 18261391109640044699 23598291 2 17969209067307899330 25265897 201 18051449251399446884 255183 451 17622725740620564383 2748010 2 17908954924226111147 2838139 119 16590818328270297293 298252 57 18118398454211227841 312425 83 18338532841692946398 394222 165 17684082487979725457 4921388 177 18059868237502410484 531348 171 18338246968733339646 5364581 5 10666088068417040190 559249 180 18265050220424885634 57262259 84 18272369810668772135 59755656 520 17773051755973606257 633830 44 17313684672114269790 7615 1 17968360278796041554 81228 2 18342453798572773011 90525 40 18263079912313326483 > 431.04 8.61 3.43 1.4 14.34 0.54 0.25 1.53 -4.21 -4.89 -0.66 0.38 0.02 -1.06 > 925.896 > 240.5 > 2 5 10 $$$$