56926785 -OEChem-04262409053D 77 79 0 1 0 0 0 0 0999 V2000 -3.0810 -0.8370 -1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 2.8408 0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.8805 2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.1210 2.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 2.0008 -0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 -0.7985 1.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -1.5659 0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 0.1487 1.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 1.4184 -1.0230 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5608 1.2629 -0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3065 2.8795 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -0.2164 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 0.5408 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -2.2114 1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3084 2.1691 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 3.0685 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -2.2507 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -1.4303 0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9629 -0.0842 2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -3.0587 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 2.8045 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -2.7483 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -0.3965 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 1.1012 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.5289 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.5655 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 3.1020 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 3.2386 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -4.4769 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -3.4113 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 3.4942 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 3.7678 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 4.0160 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 4.1527 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 -5.2342 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -4.1684 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -5.0800 -2.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 1.0693 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 1.6745 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 3.5141 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 3.2756 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 2.9248 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 0.8732 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6554 -0.5128 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8402 0.5594 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.6530 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 1.2093 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.7927 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4485 2.6562 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 2.6012 -2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 4.1367 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.9976 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -0.6125 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 0.9142 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 -0.0043 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -2.7615 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -4.1133 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -2.9778 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 2.1897 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 3.8215 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -1.1066 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -3.3505 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 -2.5580 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 1.0513 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.7680 3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 2.5674 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 3.1791 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 -0.1340 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -4.6116 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -2.7025 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 3.3941 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 3.8981 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 4.3163 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 4.5620 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -5.9445 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -4.0479 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -5.6696 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 35 1 0 0 0 0 29 69 1 0 0 0 0 30 36 2 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 M END > 56926785 > 1 > 1 20 3 15 17 16 7 21 10 18 6 12 13 5 11 19 14 4 9 2 8 > 44 1 -0.57 10 0.33 12 0.57 14 0.36 15 0.27 17 0.57 18 0.36 19 0.3 2 -0.36 21 0.28 22 0.14 23 0.57 24 0.3 25 0.14 26 -0.14 27 -0.14 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 42 0.36 5 -0.9 6 -0.66 61 0.37 68 0.37 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.73 > 6.4 > 12 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 6 26 29 30 35 36 37 rings 6 27 28 31 32 33 34 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 18 > 0364A24100000001 > 97.9489 > 60.897 > 10653451 467 18197480854653151122 11093857 51 18341888589450514852 11285246 1 17185613321018371326 11477941 20 16823063122866450916 11513181 2 18268708484282524622 12160290 23 17405988934805812410 12788726 201 17327189745040532806 14040222 75 16820200535537116109 14114206 34 17328886299908673595 15297060 5 18270401710541046064 15664445 248 18118675522440735441 15775530 1 18335153011368459299 15968369 153 17035573397203927256 15968369 26 18335978692560008877 16988056 13 18195522584818451476 20775438 99 18339342112284443343 21987440 362 18260832622353193532 23559900 14 18265895761724053357 26353 1 17910123412796747010 4066623 53 17762048844562663118 4394409 98 18126315093441575070 44880168 125 17550981481921173348 5081480 168 18126587638126254667 6608658 132 17471571504513903470 > 718.04 10.46 8.72 2.75 14.93 5.18 0.19 -11.37 -4.38 -10.72 -6.5 -0.9 1.96 4.62 > 1485.057 > 406.9 > 2 5 10 $$$$