46916265 -OEChem-06191310143D 44 46 0 0 0 0 0 0 0999 V2000 -1.6521 -1.6870 0.0623 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -1.3298 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 2.9734 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 2.8458 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -2.1588 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -2.3263 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 0.0582 0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 -0.3809 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 -0.0571 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 0.9191 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 0.2419 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -1.1332 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -2.0542 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 -0.2235 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 0.4840 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 0.8522 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 -0.0831 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 2.2706 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.9480 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -1.1016 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -0.2895 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -0.8325 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.0160 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 -0.0699 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 1.7786 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 1.2357 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8178 1.2517 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 1.8045 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -2.5001 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 -2.8657 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 0.5617 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 0.7173 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 -0.5515 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 -0.9841 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3807 1.4709 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9712 -0.1977 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 1.0192 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 3.9357 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 0.6303 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -1.8462 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 1.4671 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3190 -0.4923 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 2.7924 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2969 1.8289 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 31 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 46916265 > 0.8 > 1 20 23 21 7 4 24 25 14 6 10 15 2 19 3 5 12 26 8 16 22 13 17 11 18 9 > 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 37 0.37 38 0.5 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 6.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 3 4 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 02CBE2A900000001 > 77.3796 > 61.061 > 10 15 18060415807114862290 10050765 1 18122062267225368547 10411042 1 18121781630859673955 10595046 47 18411136952844118882 10835480 77 18271250520811485437 10906281 52 18336811057685975767 10968037 39 18410293601682158599 11101153 10 18410292510433976372 11315181 36 18260265235961668731 11524674 6 16298386838104747495 11719270 70 18335143107543334190 12166972 35 17632857504083579596 12236239 1 18060420205177307882 12516196 113 18335138687583350725 12596602 18 17632297848338191794 12838862 33 18339658797218000861 13533116 47 16845302678568435706 13914758 101 16056608680811514324 14123256 10 18333732411995153864 1454969 45 18334017180958787775 14840074 17 17967256394849457935 14856354 85 15719111332140007125 14933364 13 18410854356886101634 15131766 46 16198160749260402294 15183329 4 18408600358160093296 15338160 23 17459177633769114513 15419008 145 18199762478877988688 15537594 2 6483353296798536300 15927050 60 17541941988586397900 15961568 22 18411976971233004396 16087824 20 18339079424038607765 17844677 252 18263916799977098790 18335252 98 18412258415981614819 18336668 15 18131630071930156933 19611394 137 18057591088786977018 20157964 124 18412825803068619890 21150785 3 17313106328180401783 21236236 1 18262518203837919641 21315764 268 18343305881804276244 23402539 116 18410015425066472463 23559900 14 18338522924139069585 335352 9 18409172104828762717 34797466 226 17821721733310086356 350125 39 18408604742963162168 4073 2 17916861331958506394 4325135 7 18335420171144747372 5104073 3 18270392935990808546 54039377 194 17896330108979640623 54446538 1 18411982477575957392 5486654 2 18408321068715243518 7226269 152 18272653454920355019 > 499.61 20.98 2.46 0.8 18.75 0.89 -0.18 2.04 -0.58 -0.41 0.16 -0.62 0.08 -0.64 > 1065.704 > 278.4 > 2 5 10 $$$$