2814611 -OEChem-09192611043D 47 51 0 0 0 0 0 0 0999 V2000 -5.0187 0.2497 -1.3461 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 0.7250 1.8756 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 2.6162 -0.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 2.7203 0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 0.4042 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 1.2350 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 1.1203 -1.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 -1.8881 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 -3.2868 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -0.8236 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 -3.5152 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -2.5110 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 -1.1290 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 0.5912 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 1.2803 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 1.3766 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.2518 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 0.8030 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 0.6209 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -0.1348 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 0.3368 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -1.6271 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 1.3154 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -0.9170 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 1.0403 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 -1.1922 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.2135 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 -2.4486 2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -1.8717 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -1.7181 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -4.0463 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -3.4077 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -4.5355 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.4199 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 -2.7951 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 -2.5517 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 4.3326 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 0.2014 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.3042 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.2975 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -1.6901 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -2.0636 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 1.8022 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 -2.1684 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4853 -0.4278 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -3.5229 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -2.0689 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 17 2 0 0 0 0 4 16 2 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 9 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 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 2814611 > 0.8 > 1 42 53 21 51 37 20 15 33 27 3 35 43 13 19 25 46 18 41 38 40 17 31 44 2 14 24 45 36 49 7 47 5 11 50 16 10 26 34 28 9 23 22 32 8 30 12 39 52 29 6 48 4 > 34 1 -0.08 10 -0.18 12 0.18 13 -0.14 15 0.3 16 0.41 17 0.47 18 0.24 19 0.13 2 -0.16 20 0.39 21 0.05 22 -0.29 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.3 3 -0.57 37 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.05 6 -0.34 7 -0.34 8 0.18 > 5.8 > 10 1 28 hydrophobe 1 4 acceptor 3 3 4 17 cation 3 5 6 18 cation 3 5 7 19 cation 5 1 10 13 14 15 rings 5 5 6 7 18 19 rings 6 21 23 24 25 26 27 rings 6 3 4 14 15 16 17 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002AF29300000001 > 57.0433 > 53.479 > 10369192 42 14781276317976400294 11796584 16 18129947780421325390 12553582 1 18266453381887057835 12788726 201 18411978053590668937 13257819 101 14057006053077312078 13631057 29 18341896358782589710 13690498 29 18341613767204345479 13782708 43 16056054433390256748 14114206 34 18266157578719963479 14251740 79 18411142450286297475 14251757 5 18411982481438459927 14461889 52 18060129969442798408 14931854 50 18261940943143438055 15064986 266 18270978898373817301 15183329 4 18335421240554856286 15250474 111 18336538322873130866 15463212 79 18260267400256044169 15537594 2 18259706696591676195 19958102 18 18337105670724909639 20511986 3 18187351104705876844 20775438 99 16686795132125031159 21054139 6 18188204407734394786 21781051 124 18335416864795694819 21781055 127 17556298367549490513 21792934 111 10159695807791111831 22393880 68 18408881862789884312 23559900 14 18131345323581776344 25147074 1 18041267782453273306 4073 2 18341338838221725188 4169191 19 16445337809368345268 484985 159 17060068051391584043 57816373 69 17907287755751933938 59755656 520 17916597410560542225 633830 44 17313968375883601588 6823239 73 17917419952251927938 7495541 125 16773795913959650920 9862886 166 18273216421520713758 > 559.02 13.61 3.48 1.82 12.95 1.15 -0.8 1.57 7.33 -5.21 -0.29 1.29 0.68 -1.55 > 1209.135 > 309.2 > 2 5 10 $$$$