45128242 -OEChem-03292410163D 40 41 0 0 0 0 0 0 0999 V2000 0.1417 1.6277 0.3562 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 2.0913 -0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -2.6912 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -2.9582 0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.5184 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 0.9674 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 0.8714 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -0.4848 0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 0.8923 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -0.3006 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 0.0887 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 1.4163 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 2.5586 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 0.6329 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 1.0924 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 -0.7735 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -0.0665 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -2.2142 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 0.2945 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -4.1120 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 -0.5444 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -0.4317 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 0.5251 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 -1.1553 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -0.6042 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 3.0319 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 3.3218 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 1.4714 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -0.2817 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 0.5440 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1899 1.9929 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 1.2236 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 0.2350 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.4955 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -4.3228 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -4.5395 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -4.5523 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 -1.2571 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 -1.0130 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 1.6094 -1.8588 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 20 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 23 2 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 34 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 24 1 0 0 0 0 10 25 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 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > 45128242 > 0.8 > 2 22 16 32 14 48 61 35 63 23 9 37 52 30 49 36 28 3 59 20 42 6 57 43 10 19 4 18 41 46 38 33 15 58 64 8 55 31 56 5 29 51 34 21 24 17 26 40 39 11 1 12 53 47 54 7 60 45 13 50 62 44 25 27 > 25 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 0.62 2 -0.56 20 0.28 21 -0.14 22 -0.14 23 0.71 3 -0.43 34 0.37 38 0.15 39 0.15 4 -0.57 40 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.49 9 0.28 > 6.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 23 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02B09A3200000002 > 71.1417 > 50.871 > 10411042 1 17834110127867358371 12236239 1 17821446850717778104 12390115 104 18129670673384754521 12596602 18 16732988621525117456 12616971 3 17458335365233713450 12788726 201 18116427244543185138 13140716 1 18338237184692078009 13583140 156 16877657946671516313 13911987 19 18336256869561070333 14251757 5 18340492265348989638 14790565 3 18339928099799141065 15042514 8 18338232782182138539 15099037 51 18341610408344507120 15131766 46 16009889392871330662 15183329 4 18338522946114611262 15575132 122 17968094175207148869 18186145 218 18059848454730506449 19319366 153 17967527961458072482 19427546 20 18191028009233978318 19591789 44 18340197501838657667 200 152 12607402183000764344 20871999 31 18337953514665455238 21033648 29 18269817775182328569 21478907 32 18052247694600123991 21524375 3 18262232214333389003 22620623 9 18058727047480969414 22849339 104 18269850842346225278 23366157 5 17683805406564939755 23402539 116 18271231768609730965 23559900 14 18201715210959225976 25147074 1 18041825290889118666 3004659 81 18336264527972879914 3009799 131 9367064407576732505 3729539 64 17983314629082478766 3759504 43 17967534583828228507 44062 13 18272653480595648670 474 4 16950573207456539300 474229 33 18409164386086833355 5486654 2 18412823573742904709 59755656 215 18059852853451906503 59755656 520 18130799931902664347 81228 2 17975394026314138107 9709674 26 18057312001864641312 > 436.98 11.61 3.18 1.1 10.45 3.93 0.01 -5.25 2.6 -2.96 0.51 0.5 -0.1 -0.85 > 911.886 > 249.3 > 2 5 10 $$$$