5679437 -OEChem-04232407403D 48 52 0 0 0 0 0 0 0999 V2000 4.2433 -0.7016 -0.7639 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 2.7110 2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -0.4548 2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 2.8101 -2.9817 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2304 1.4541 -3.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.8702 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 0.9344 1.5087 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 2.0265 -2.4054 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5145 -2.1763 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -0.2844 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 -2.8130 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -0.8851 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -0.1978 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -2.1954 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.0178 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.6423 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 1.5240 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.6850 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -4.0551 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -2.8438 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -0.2386 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.8524 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -4.6853 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -4.0767 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.6824 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 1.5984 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 0.9107 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 1.2908 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 1.7782 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 2.1581 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 2.4018 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -2.8670 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -2.0637 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.3429 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 2.4570 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -4.5329 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -2.4050 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 1.4113 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 -0.1186 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -5.6431 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -4.5584 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 1.0532 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6948 1.7162 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1907 2.5950 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 0.4320 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 1.1140 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 2.6435 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 3.0833 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 5679437 > 0.8 > 1 4 6 8 2 7 5 3 > 40 1 -0.08 10 0.21 11 -0.14 12 -0.01 13 0.12 14 0.03 15 -0.09 16 0.72 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.47 22 0.18 23 -0.15 24 -0.15 25 0.09 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 -0.15 31 -0.15 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.52 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.55 7 -0.54 8 0.91 9 0.51 > 4.4 > 13 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 5 1 13 15 17 18 rings 6 11 14 19 20 23 24 rings 6 25 27 28 29 30 31 rings 6 6 7 10 13 15 16 rings 6 6 9 10 11 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0056A94D00000001 > 97.4759 > 66.164 > 10165383 225 18339375097195348409 10369192 42 18336842909058363685 105312 117 18411705383043759292 10577160 183 18261662724205312954 1100329 8 18198067984814071154 11285246 1 17631147836184203941 11578080 2 18335717018052484926 11582403 64 18041269955627837675 11725454 13 17969224439027311931 12156800 1 17981920680429645191 12160290 23 18192690445071804475 12539773 59 12367424072429663831 12643181 29 18272381854606474334 12788726 201 18121487214096870962 12969540 114 18341613681415613136 13540713 4 17630324367037864920 13544653 18 10159684811577484113 13642711 20 17985282780312307511 13690498 29 17983031230271148918 13911987 19 18342187626153126520 13947920 24 18189876747819676807 14202776 33 17971208142892940820 14790565 3 17985290494527186840 14930077 153 17823980249793038813 15324884 4 17610382305644023811 15513586 35 17391095972498428068 20600515 1 11510895550410375035 21033648 29 18342175574749499888 21344244 78 11964251558380255293 22907989 373 18123460841789186149 23559900 14 17557710450038816810 238 59 18049704240652048143 32027 91 17987813934527964750 350125 39 18199482119342535347 376196 1 17606952898231827165 4058900 60 18197233446212060113 5252454 2 18407477756392404136 550186 7 17458924642809151702 57527585 21 18118102703064750421 5951187 136 16596154176679963677 59755656 520 17916888866254856067 6677587 24 16960360883646185015 7237137 82 18196667408989471076 > 603.39 10.88 4.87 2.29 16.63 6.46 1.12 -10.25 4.51 -5 1.76 -1.96 -2.08 1.31 > 1339.825 > 323.3 > 2 5 10 $$$$