56846653 -OEChem-04242418263D 44 47 0 1 0 0 0 0 0999 V2000 -2.2797 -2.0429 -2.3702 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -1.9382 -1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 2.3262 0.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 3.5962 0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 3.3649 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.2967 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 1.1212 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.0811 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 0.1325 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 0.1344 -0.7002 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5866 1.1547 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -1.0418 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.4676 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -0.1992 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -1.0189 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 2.4915 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.9772 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.0986 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.9864 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -0.9666 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 1.5860 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -2.9849 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.9653 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -2.9744 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 1.7031 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 1.6408 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -2.1310 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -0.6760 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 0.0381 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 -1.1936 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 0.3672 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 0.3037 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -2.0214 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -1.1350 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -0.4654 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 4.4926 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 3.9171 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -0.1929 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 2.2641 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 0.6009 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 1.5086 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 -3.7794 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -1.9572 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -3.7518 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 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 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 56846653 > 0.6 > 1 8 5 4 2 6 3 7 > 27 1 -0.11 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 0.11 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 3 -0.62 36 0.4 37 0.4 38 0.15 4 -0.45 42 0.15 43 0.15 44 0.15 5 -0.5 7 0.14 8 0.06 9 -0.12 > 2.2 > 10 1 1 hydrophobe 1 2 acceptor 1 4 donor 1 5 donor 3 3 4 16 cation 3 6 14 15 hydrophobe 5 4 5 13 16 18 rings 6 17 19 20 22 23 24 rings 6 3 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363693D00000001 > 82.1708 > 52.576 > 10162869 55 8717962346070990205 10906281 52 18271254823957778764 11578080 2 16986573502813720417 12035758 1 18339095834406091121 12293681 25 18199485293571501359 12293681 4 18409447025200427135 12363563 72 18264489675104296418 12553582 1 18052824929424244334 12788726 201 18338222804513823211 13134695 92 17977383068507760119 13140716 1 18341615970295890272 13583140 156 17168439168177638864 13965767 371 17627253456045098795 14223421 5 18339080518389429536 14790565 3 17112706337153285925 14844126 61 18339065047933326770 15420108 30 17482291695798133467 16945 1 18199743657023022413 20567600 347 17829617154225701681 20645476 183 17751096724938486372 20691752 17 17831591872550670852 21524375 3 17905327321168645453 22182313 1 17987815033548969550 23184049 29 18262806279778171274 2334 1 18125999605500787636 23419403 2 17610883961485862127 23493267 7 18264783064778708806 23526113 38 17683221922504575799 23557571 272 18410859867255308838 23558518 356 18195536887038636341 23559900 14 17460015500299489110 23728640 28 18264201422542384778 2748010 2 18199181974227547044 31174 14 17542517470916616507 3380486 145 18059864977474793098 3383291 50 17905050248566159730 35225 105 18040999479845652131 352729 6 18341335513300190948 404807 78 17458337551915314989 463206 1 17608088994344500554 57527295 17 17828730114414229503 58807428 26 17762616196620199184 81228 2 18335433352167335005 9709674 26 18271807861574450372 9981440 41 18057309609910761794 > 479.04 6.36 3.99 1.76 6.99 2.59 0.01 -2.21 0 -3.99 0.76 -1.09 -1.64 0.69 > 1041.519 > 269.2 > 2 5 10 $$$$