16218769 -OEChem-04232405403D 46 46 0 0 0 0 0 0 0999 V2000 2.6632 -1.8728 -0.5126 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -1.8101 -2.1180 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -3.1859 0.0430 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.4677 1.3485 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 0.3993 -1.9814 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 0.7245 -1.5320 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 0.9252 1.1092 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.3144 -0.1672 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 1.5310 2.0053 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -0.5685 1.4733 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -0.0304 -0.9105 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 0.5014 0.9214 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 2.0626 -0.3097 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -1.4251 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -0.1980 0.5044 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4054 -1.8251 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -1.3126 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.3761 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.1913 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -1.9117 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.0030 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 0.6783 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 -0.3117 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 0.8770 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -2.0327 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 -1.2556 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 2.0553 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 0.8043 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.6784 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 3.8380 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -0.2833 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 -1.6946 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -1.6195 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -3.0079 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 0.3683 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 1.2063 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 0.4832 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -2.9435 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 -1.3067 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 2.8147 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 1.7161 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 3.0306 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 1.9372 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 4.6277 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 4.2693 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 3.5066 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 28 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 29 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M CHG 1 15 1 M END > 16218769 > 1.8 > 1 13 14 23 11 22 30 29 18 26 10 9 12 20 27 24 17 16 8 5 3 25 4 21 7 31 19 6 28 2 15 > 29 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.76 15 -0.76 16 0.68 17 0.68 19 0.68 2 -0.34 20 0.51 21 0.68 22 0.68 23 0.65 24 0.51 25 0.2 26 0.2 28 1.02 3 -0.34 35 0.15 38 0.15 39 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 11 > 3 1 30 hydrophobe 3 14 15 23 cation 5 14 15 23 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F77A9100000001 > 18.6981 > 15.223 > 10042902 136 10231746800079041051 10498660 4 18202568367578547579 10670039 82 18335427876395288813 10928967 22 11887956532523039933 11069576 57 14907072443889381463 11135609 149 16198764402007535708 11552529 35 16517674678858132739 11595378 159 17313384483775263317 12011746 2 17845670251998758430 12107183 9 17972021566285108075 12422481 6 17969491624431160891 12596602 18 16371299925889382561 12633257 1 16950565519275142735 12769317 202 18060133232911178907 13103583 49 16732980963835552203 13402501 40 18413389835132325425 14223995 32 17756982312336151733 14251764 38 18335420188398950245 14466204 15 18409164415687725121 14790565 3 18262805210542804932 14950920 106 14635451381109135005 15238133 3 18261117412975402036 15475509 8 18041013816995301206 1601671 61 18334576867042791518 16067690 210 17749106712446914881 21033648 29 18272642497815140136 21279426 13 18271814467202581006 21452121 103 18412263917438932419 22393880 68 18202572773988575071 22950370 63 8646507209881305731 23559900 14 17845093965814031303 2838139 119 18342733069803693643 3052486 1 18260554389628215901 329604 57 9871459946011322441 3459 39 18270666632639132705 3737641 26 13118818009026904656 439807 62 11239994573467499701 508706 21 18410291424328866397 5104073 3 18335148557824964315 5895379 119 18188221943706245133 59755656 215 18343025453944712004 6328613 192 18042692891399398180 653340 110 18117556215810495605 9981440 41 18334018311326991027 > 512.87 13.77 3.3 1.41 9.51 1.32 0.16 7.73 -1.72 3.6 0.67 -1.08 0.09 1.16 > 1081.868 > 288.2 > 2 5 10 $$$$