45358042 -OEChem-04192423183D 46 48 0 1 0 0 0 0 0999 V2000 1.4442 0.7354 -2.2947 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -2.9686 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -0.4781 -1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -0.9757 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 -1.1329 0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0637 2.7103 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -0.7069 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -1.6313 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -2.7085 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -0.0587 -0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4347 -1.4721 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7114 -1.9346 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -0.0709 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 1.8392 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 1.1371 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.1116 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 -0.7841 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 -1.3919 0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8891 1.9091 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -0.2951 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 2.0056 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 0.8109 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 -0.3910 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 2.8006 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8207 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 0.6187 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 1.7246 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 0.6042 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.9221 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -2.1492 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 2.2988 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 2.6381 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -1.4415 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 2.4140 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 1.5511 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 -2.9540 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 -3.4167 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -1.4483 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.8983 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 -1.2305 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 3.2690 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 3.5907 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 2.1516 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 2.6801 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 0.5342 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 2.4806 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 45358042 > 0.8 > 1 16 15 44 3 8 30 42 48 19 26 13 22 10 21 41 46 24 37 9 47 49 39 20 36 27 45 43 7 28 29 2 17 5 14 4 33 18 25 34 6 38 31 11 23 32 35 12 40 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 2 > 1 > 1 > 0 > 0 > 1 > 24 > 02B41BDA00000001 > 76.468 > 66.285 > 10693767 8 10087655805760347604 10740516 88 13191715587954492248 10928967 22 7925345157296711337 11089746 13 18131627872458209095 12107183 9 18262795168809150786 12403259 118 18116439326253617375 12422481 6 17895192186256042869 12596602 18 18335982051197859155 12633257 1 17967817141411023591 13073987 5 18336828700947703178 13785724 45 18048312246321773426 14251751 18 11602816925810353085 14341114 176 17676206866283023782 14347332 77 9727637185532689787 14347424 109 18408877418110572064 14394314 77 18342181051244817273 14739800 52 18272928323514756185 15348495 7 16443638981665684801 15420108 30 18338227280255380846 15537594 2 9583514322497540349 20511986 3 18410847755553100701 20642791 268 18114743853843959844 20715895 44 18265336110574754673 20739085 24 18113341912278632582 20775438 99 9943222824232211228 21033648 144 18335415764756423511 21298829 104 18341055125657555425 21315763 191 11530473420373890845 21521239 73 10663824096470676196 21859007 373 17169823380914105765 221357 26 11095887059875651151 22950370 63 8718826488129548167 235170 7 14979679841170693169 23559900 14 18056216682547446639 23569914 2 16484683772295519768 2748736 6 18342452643089660329 2838139 119 18271805688458356193 312425 54 17240484710615787233 341906 21 17917713478980743083 3472631 163 17989207078987582076 351380 3 8286196137510720345 3680242 22 18261681393542087361 4144715 1 18335713774645710035 44880168 125 13045942426115659017 465052 167 11386367036849116656 5104073 3 18113898294568078219 54039377 194 8286208266293149560 653340 110 18193841436051723317 7970288 3 7853577894004273937 9981440 41 18411709768786351467 999808 66 13551454987260603488 > 515.21 17.68 2.95 1.46 9.45 0.13 0.35 13.84 -5.49 -0.55 -0.64 -0.84 0.38 -0.85 > 1089.635 > 289.8 > 2 5 10 $$$$