163029426 -OEChem-12282220043D 56 58 0 1 0 0 0 0 0999 V2000 0.9651 1.8428 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -2.9604 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.4628 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 2.3714 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.7446 0.5693 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4171 -0.5972 0.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1704 1.9378 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 0.7157 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -0.5846 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -0.4332 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -1.7888 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 0.6160 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -1.7272 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 2.0426 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 3.2801 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -1.7622 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 0.6243 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -0.5581 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -2.9447 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -1.7503 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 -0.5759 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 1.8777 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 -0.6618 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 -0.6399 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5514 -0.7598 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9878 -0.7717 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 0.8413 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -0.6829 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.6469 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 0.6241 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -0.1522 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -0.5713 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -2.7496 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.1749 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 2.1511 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 2.9066 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 4.1200 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 3.4122 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 3.3738 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -3.1160 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -3.8480 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -2.8129 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -2.6702 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -1.4502 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 0.2775 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -1.5802 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 0.1755 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -3.6428 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 0.2912 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 -1.4669 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4168 0.0778 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3597 -1.6812 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 3.3041 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 -1.6188 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6805 -0.8567 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2229 0.1502 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 53 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 163029426 > 0.8 > 1 32 8 18 21 29 14 11 30 24 26 3 28 6 27 31 2 23 20 5 12 13 15 19 7 17 16 25 10 9 4 22 > 22 1 -0.36 10 0.14 11 -0.29 12 0.08 13 -0.28 16 0.08 17 0.09 18 -0.14 19 0.14 2 -0.53 20 -0.15 21 0.14 22 0.63 3 -0.65 33 0.15 4 -0.57 43 0.15 48 0.45 53 0.5 6 0.28 7 0.28 9 -0.14 > 5.8 > 11 1 1 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 3 7 14 15 hydrophobe 4 21 23 24 25 hydrophobe 6 1 5 6 7 9 12 rings 6 5 6 8 10 11 13 rings 6 9 12 16 17 18 20 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 09B7A1B200000001 > 70.9136 > 55.963 > 10076449 9 18271255937060813502 10165383 225 18267584796215929912 10190108 129 18189350000229709787 10366900 7 17968382260317583595 10411042 1 18268149747782230026 10906281 52 17974563907920497344 1100329 8 17326039660220098579 11578080 2 16915362536776701658 12011746 2 18259709999537629643 12035758 1 18268688624575216266 12035759 4 17760652465280456650 12236239 1 17988924518370485047 12403259 226 18336256839131938148 12553582 1 18335967710719100503 12633257 1 17346599694704399071 12778500 126 17846510218652591329 13140716 1 18191012594206333251 13533116 47 18201439216133561313 13540713 4 18264468638207028053 13617811 41 18041848427303260909 13673619 4 18410860919073962199 13757389 114 16754099563276331612 14022347 108 17749103434927249841 140371 6 17326606406756213523 14341114 176 18336270132799530787 15081414 286 18336541737535635677 15219462 58 15430316880253101141 15664445 248 18043540614532474820 15927050 60 17686916320318020349 16945 1 18336821017751961144 17980427 26 17128994355792345633 18608769 82 18263083365113955274 19591789 44 18337389348761308135 20028762 73 18201720639645297031 20642791 13 17690829486058859747 20691752 17 18043792380908655343 20739085 24 18261115196999325413 20832881 197 18272374152527280578 21267235 1 18410297964799602446 21279426 13 18337103454822503965 221357 26 18411420583578030958 22182313 1 18190434160974807685 22899556 105 17909005218146747686 2334 1 17326605307639497056 23559900 14 18268143344107038156 2748010 2 18047181136112444770 3178227 256 18410012126246986699 3323516 105 18411696569696962748 34797466 226 14923950046150037879 350125 39 18410009918638849897 4093350 32 17131840897349865004 465052 167 18342745121772544511 484989 97 18261680285271661519 495365 180 17774153660130151016 59554788 170 18409163320539467637 59755656 215 18259703385562540651 70251023 43 18337393746802668162 8509985 295 12895355482058804775 > 511.59 12.61 3.25 1.29 25.96 0.83 -0.17 -6.45 -0.1 -3.75 -0.14 -0.51 0.61 1.43 > 1084.472 > 286.1 > 2 5 10 $$$$