21786580 -OEChem-04262407413D 49 50 0 1 0 0 0 0 0999 V2000 1.4256 -2.0485 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 0.2630 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 2.2421 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.1550 0.6280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3668 0.6249 -0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0287 0.5668 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 0.7357 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -2.0243 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 2.1250 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -1.3387 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 0.2439 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.0728 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 0.1586 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.5149 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 2.5847 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 2.3457 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 0.9179 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 -1.2464 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 0.3402 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 -1.8383 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 -1.0552 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -1.4956 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 0.1176 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.1849 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 1.5194 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 -0.1600 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.5355 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -1.8179 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.9754 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 2.7399 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 2.3453 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -2.3266 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -1.2491 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.6060 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 1.1445 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 -0.0929 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.4722 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -3.8515 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -3.7605 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -4.0893 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 2.0037 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 2.4848 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 3.6387 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 3.3162 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 3.0240 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 0.9490 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -2.9207 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 -1.5355 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -2.9786 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 49 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 21786580 > 0.8 > 5 4 31 28 49 33 43 30 32 26 15 51 24 40 38 50 1 13 14 8 37 19 23 25 27 16 7 35 54 44 21 52 11 2 47 42 22 29 12 39 10 17 46 18 34 6 53 9 20 36 45 48 3 41 > 20 1 -0.53 12 -0.18 16 -0.3 17 -0.15 18 0.08 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 0.03 4 0.27 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.45 5 0.27 6 0.27 7 0.18 > 7 > 8 1 1 donor 1 14 hydrophobe 1 15 hydrophobe 1 2 cation 1 3 cation 1 3 donor 5 3 12 13 16 17 rings 6 13 17 18 19 20 21 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 9 > 014C6FD400000005 > 51.175 > 40.686 > 10498660 4 16877929543033562005 10616163 171 18412544353017551471 107951 10 17749957648626082219 11405975 8 18335700533471980816 11578080 2 17273954939503173600 12500047 106 18408880711712424749 12549972 3 17845922026812420489 12553582 1 18193550078296202912 12596599 1 18059029319016082350 12633257 1 18189886526821756130 12788726 201 17771344167108239728 13004483 165 16960099126733233882 13135754 10 17459777928631375243 13224815 77 18339354283535671546 133893 2 15265914758009611627 13583140 156 17559664221491635592 13944108 23 16602073878322437453 14251751 93 18409444825370205835 14251757 5 18265055730219060452 14790565 3 17979924812868967737 15196674 1 18409732859341881946 18186145 218 17894628136864891680 20645477 70 18273210889750672564 21709351 56 18114462348987256548 221357 26 18339642342702878943 221490 88 18338521957961091506 22393880 68 18410009953451976750 23402655 69 18408889516796158676 23557571 272 17603865649885165173 23559900 14 18341037627116448017 2871803 45 18192702573732646935 3323516 105 18335706078459207202 350125 39 18410297999934170771 4214541 1 18410013221584615209 4280585 95 17910119015130518966 4921388 177 17458351853011938683 5104073 3 18335419063022359568 5281201 14 18114467841907634012 543358 83 18338517413753784552 58051976 100 18408322190070550669 6287921 2 17971480847024557204 7399639 24 17766548428168908073 74978 22 18412537708845458833 9709674 26 18339635732774110021 > 416.34 9.85 3.21 1.18 3.86 1.01 0.24 -0.34 1.15 -2.34 -0.11 -1.26 0.05 0.32 > 862.966 > 242 > 2 5 10 $$$$