49792637 -OEChem-05042417493D 44 46 0 1 0 0 0 0 0999 V2000 0.7653 2.1234 -1.5553 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.6776 -0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.3580 2.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 2.2337 1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -1.9708 1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -2.3538 -2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 1.1298 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 0.2560 0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -0.9434 0.9038 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 0.3449 1.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8576 -1.0635 0.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2617 0.8460 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3439 -1.0974 -0.7872 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7812 0.6668 -0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4132 -2.4866 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 0.9118 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 0.7325 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 1.7625 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 0.2749 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 2.3486 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.8538 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 1.8771 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.3809 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -1.5656 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5577 -2.2072 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 -2.7349 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 1.0336 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -1.3794 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 0.3257 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -0.4019 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 1.3392 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -3.1146 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 -2.9817 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 0.0279 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 2.7108 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -1.8319 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -3.2496 -3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.5032 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 3.1471 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 2.3283 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -1.5457 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 -0.8091 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4547 -2.3032 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7692 -3.2028 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 23 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 3 0 0 0 0 26 44 1 0 0 0 0 M END > 49792637 > 0.8 > 1 44 39 27 21 4 22 43 19 40 28 16 10 42 24 3 7 37 17 9 18 25 26 14 35 32 31 2 34 30 33 12 11 8 38 36 23 29 5 20 13 41 6 15 > 35 1 -0.08 10 0.28 11 0.28 12 0.28 13 0.28 14 0.46 15 0.28 16 0.2 17 0.23 18 0.04 19 -0.15 2 -0.56 20 -0.15 21 0.09 22 -0.15 23 0.54 24 0.5 25 -0.2 26 -0.18 3 -0.68 34 0.4 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.37 44 0.18 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 > 6.2 > 16 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 8 16 17 18 rings 6 17 18 19 20 21 22 rings 6 2 10 11 12 13 14 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C67D00000001 > 57.5057 > 81.293 > 10 15 14764355968275828779 10981352 41 18342458188151019343 11135609 127 13046225051737409646 11796584 16 18117838798560928220 1200032 147 14835842971455013960 12236239 1 16009314185144873812 12422481 6 18131360721783402919 12596602 18 17275111634926726379 12616971 3 15841548535629349444 12623949 98 18272662250422683438 13533116 47 18060148664523224155 13561361 72 18412547625830812047 13782708 43 18413671301328969839 13862211 1 17967529108330092259 14211702 104 18336270145489767051 14251740 57 18342185470089989574 14347332 77 17531242838483425541 14950920 106 17346609534432633515 15188451 53 18337946887820671763 15348495 7 18273498983588666569 17349148 13 16877665638783896137 1768 124 18200313355061467543 17857418 61 17821443565093995451 1813 80 17458346355237756125 18222031 100 17894914057317279053 19377110 9 16056876962096727239 193927 3 18114755914280866417 20028762 73 18335419110262250603 20691028 202 10447662292441390387 21315759 148 18131070407077642363 21315763 87 18131354154530363699 21585480 29 17487044820315443919 21968339 14 13984956164173816870 22289505 5 8214145161954111666 23522609 53 17752519523103198677 23559900 14 18261114032514978180 25122255 55 18334579070867773775 25222932 49 18261103076596588330 2838139 119 8646223484932413259 3014063 24 18340203107351494055 312425 54 18202293489708702411 397830 11 18059571425508917385 5104073 3 17346610638328626803 6712543 237 17703798037758837719 7970288 3 17894909637748764643 86090 222 17986413125547790062 8863177 126 18342182124516538622 960060 61 15647058178591743932 > 493.74 16.45 2.97 1.88 17.34 0.57 -0.23 14.82 3.08 1.92 -1.29 -3.17 0.53 2.06 > 1041.306 > 277.4 > 2 5 10 $$$$