70509998 -OEChem-04232414503D 58 61 0 1 0 0 0 0 0999 V2000 -4.8467 1.2818 1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -2.4544 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -0.0168 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 0.3567 0.6879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 0.5871 0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -0.4231 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.9254 -0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 3.2664 -0.7152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -0.7678 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 1.5622 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 -0.6987 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.7602 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 0.3360 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -0.9438 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4664 0.7036 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1975 -0.6542 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -1.9115 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -0.3172 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 0.9088 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 1.9962 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3231 -0.6251 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -0.4157 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -1.4285 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 1.0077 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5791 -0.3576 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 -0.1481 -2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 -1.3383 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 -0.1189 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7093 -0.1192 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 -3.2486 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 0.2956 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -1.7258 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -0.7304 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 2.4391 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 1.4506 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -0.8259 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -1.5387 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 1.9263 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 2.6631 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -1.4290 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 -1.4567 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 -2.8116 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -2.2402 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2619 -0.7869 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -0.4322 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -2.3916 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 1.9453 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4552 -0.3306 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6852 0.0386 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6870 0.0903 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 3.5289 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 4.0118 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 -4.0960 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 -2.6670 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -3.6324 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4954 0.3358 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 -0.4778 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1695 1.2716 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 51 1 0 0 0 0 8 52 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 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 29 50 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 70509998 > 1 > 6 18 37 32 10 34 69 48 31 60 26 44 25 53 57 45 42 46 11 13 74 38 19 29 20 72 49 66 40 17 75 59 58 28 39 65 68 41 63 50 62 23 36 47 8 73 55 43 54 27 33 70 61 15 12 51 56 2 7 24 4 30 21 64 35 67 9 22 5 14 3 52 71 1 16 > 38 1 -0.57 10 0.3 11 0.37 12 0.37 13 0.57 14 0.2 15 0.72 16 -0.14 18 0.31 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.3 > 7.2 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 8 donor 4 5 6 7 15 cation 6 16 21 22 25 26 29 rings 6 18 19 23 24 27 28 rings 6 4 5 9 10 11 12 rings 6 6 7 15 18 19 20 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0433E5AE00000006 > 130.0888 > 50.782 > 10299344 5 18060420214215395031 10391435 84 18335699489752853578 106641 1 15626220239129173256 10835480 77 18189053269202693865 11135609 127 14996577235109695070 11135926 11 18334581227068074451 11315181 36 18409172125944890195 11386260 185 18040997383765222324 11719270 70 18273497861980132054 12082328 90 18408322164896943469 12236239 1 18272657822617265064 12522641 24 17560794481634368112 12741549 16 17240755199932097820 12838862 33 18336252523148787170 13008946 170 18199181974818923432 13008946 282 17845364617594762456 13533116 47 18341614845452198256 14068700 675 17203609316094280233 14251764 18 18202567275976287578 14251764 46 18411699902823667032 14400156 413 18338229487705774596 150020 25 17822004320899344743 15064986 266 18261683606225776465 15082195 135 17749399212409541604 15183329 4 18114176428861760601 15188451 53 17846214432085201314 15198563 99 17676764263271773429 15419008 47 17458337551013982581 15461852 350 17060340725531769465 15510794 2 17895196645043947763 1577012 14 18272099274599497576 16120349 18 18343016740464130944 18603816 31 17203314651388756015 19611394 137 12319445637148356935 20028762 73 18272371945257566502 2026 5 18128539266866030614 21130935 74 18130511812896740626 21315759 40 17632298969129528763 21792961 116 18186521021547097107 23081809 10 18059584602489888433 23522609 53 17843153438980297737 23559900 14 18336545040507671017 249057 25 18059588991624971633 249057 3 18334857250834259759 3004659 81 18187363250667811361 335352 9 18335989731506511428 3633792 109 18334011692191238193 3711267 37 12251900374090022543 4073 2 17749961096877977810 4112364 45 12607108660994217506 4325135 7 18059857272767421607 44802255 64 17167853163926599091 4516262 110 18267024054398204716 504579 68 18040433283076270585 5219985 9 17703790323543634121 5283156 175 18201721747825168441 5758199 1 8934993772115272927 59682541 35 11527943474388962271 5969126 39 18272084977455436489 6009941 240 17748829648411770555 6081469 158 17894628140969682469 9953998 17 12535345715119721183 9962374 69 18271516597998110702 > 595.45 28.39 2.33 1.23 13.81 0.14 -0.32 10.17 -7.59 -4.86 -0.24 2.55 0.16 0.26 > 1288.078 > 324.6 > 2 5 10 $$$$