197771 -OEChem-05122404413D 49 53 0 1 0 0 0 0 0999 V2000 -0.2515 2.6849 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 2.5798 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -0.4634 -1.4308 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4668 0.1605 1.5047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.6706 0.7548 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4340 -0.4436 -0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5004 0.0200 0.9220 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1368 0.7073 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 0.1393 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -1.6537 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 0.2887 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -1.4246 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 0.3296 -2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 0.0428 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 0.0057 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 2.0841 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -2.9756 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -0.2452 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -0.1635 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -3.8746 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -0.5783 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 -0.3923 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 -0.8090 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 4.0265 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9651 -0.7161 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -1.1164 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 0.3282 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 0.1600 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 1.7241 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 1.1819 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -0.4769 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 -2.1245 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 0.0776 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 1.4044 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -0.9986 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 0.7081 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -3.4833 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 -2.8413 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.2920 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -4.8454 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -4.0527 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -3.4394 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -0.6555 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.3234 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -1.0639 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 4.0485 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 4.6718 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 4.3880 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 -0.8994 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 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 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 197771 > 0.8 > 1 2 > 28 1 -0.43 10 -0.28 11 -0.33 12 -0.29 13 0.27 14 -0.18 15 0.18 16 0.66 17 0.14 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 3 -0.81 32 0.15 39 0.27 4 0.03 43 0.15 44 0.15 45 0.15 49 0.15 5 0.24 6 0.41 7 0.14 9 0.27 > 3.8 > 9 1 2 acceptor 1 20 hydrophobe 1 3 cation 1 4 cation 1 4 donor 5 4 11 14 18 19 rings 6 18 19 21 22 23 25 rings 7 3 5 6 11 13 14 15 rings 8 3 5 6 7 8 9 10 12 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0003048B00000001 > 224.6821 > 45.892 > 10064457 181 18339359789563016931 10863032 1 17979908312015293360 1100329 8 18194114355726971064 11578080 2 18195245516526042452 12236239 1 17775002435577369121 12553582 1 18410860940749362595 12930653 34 18124577705654595778 13134695 92 18260256469253104293 13140716 1 18268142252504720514 13149001 5 17835553743868714548 13544653 18 18188203200221006170 13583140 156 18129362857399243709 13911987 19 18117016548731744180 13965767 371 17559410054175059785 14223421 5 18125713496528411258 14863182 85 18410300194172783910 15422964 175 18266171742952620219 15664445 248 18341631303503119636 16945 1 18408887330214751858 1813 80 18272657843680794108 19078846 21 18340497672913600297 20691752 17 18201453466455293358 20775530 9 17755298968260269771 21421861 104 18193567670192318139 21731516 1 18341897333571295835 2255824 54 18340207513233058865 23419403 2 17606366983278113332 23559900 14 18261667078178251715 3060560 45 18336548329977612262 4340502 62 18196930200135653755 463206 1 18335133202947953179 474 4 18125996311334679217 495365 180 18189323736077530381 5262128 65 16950859011153577719 5845 1 16735809814222735430 6443956 14 18262796242661477763 81228 2 18046060458712027345 8272917 22 18411699898402242115 9981440 41 13121141414893992990 > 492.79 6.9 3.2 1.75 7.91 0.81 0.57 -2.89 -0.88 -2.04 -0.01 -0.1 -0.06 -0.17 > 1093.7 > 265.3 > 2 5 10 $$$$