70685360 -OEChem-04192416353D 55 57 0 1 0 0 0 0 0999 V2000 5.2430 3.0102 -0.0867 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.6487 0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -3.2118 -1.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -3.2151 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 1.4993 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 2.9924 -0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 3.4812 -0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -0.7997 0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 0.8659 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 0.3708 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.6479 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -1.8989 0.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 3.9408 1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -1.9745 -0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1729 -1.5104 0.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2260 -2.0398 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4255 -0.8363 0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7403 0.4441 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -1.3601 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3118 1.3309 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 0.5382 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 1.4309 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -0.3109 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 0.1252 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -0.6171 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9582 2.7156 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8084 0.4001 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7564 0.7462 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -2.8210 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -1.2283 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -2.3395 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -2.0422 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -1.0115 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 0.7061 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 0.3284 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -3.4825 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -3.1949 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.2233 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 1.8360 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 2.1735 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2677 -0.6221 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2794 -0.2768 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 2.6526 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 3.1699 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6511 3.3952 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 -0.6307 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9038 0.3745 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4557 0.7428 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8481 0.7805 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 -0.3029 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3352 1.3148 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 1.3161 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -3.8363 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 4.0828 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 3.7446 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 52 1 0 0 0 0 11 19 2 0 0 0 0 11 29 1 0 0 0 0 12 25 1 0 0 0 0 12 29 2 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70685360 > 1 > 1 76 49 65 31 92 16 117 27 61 51 119 82 32 9 11 58 110 100 24 79 71 35 118 109 104 84 88 54 80 73 66 95 69 59 74 15 53 116 102 30 23 98 63 41 8 89 57 38 81 28 46 44 22 90 67 4 87 111 114 10 7 50 43 99 72 78 45 42 48 47 36 96 21 52 70 113 19 83 20 62 17 105 64 40 97 108 94 29 56 55 33 26 68 34 14 107 77 2 91 18 60 101 75 112 25 106 93 86 103 6 39 5 85 13 115 37 3 12 > 31 1 1.62 10 -0.87 11 -0.57 12 -0.62 13 -0.98 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.56 21 0.04 23 0.23 24 0.37 25 0.41 29 0.47 3 -0.68 36 0.4 37 0.4 38 0.15 4 -0.68 5 -0.46 52 0.4 53 0.15 54 0.42 55 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 9 > 17 1 10 cation 1 10 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 11 12 29 cation 3 8 11 19 cation 3 8 9 21 cation 4 20 26 27 28 hydrophobe 5 2 14 15 16 17 rings 5 8 9 19 21 23 rings 6 11 12 19 23 25 29 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 043692B000000001 > 65.1062 > 86.906 > 10 15 17894351098926995145 10050765 1 18337110163266598987 10411042 1 17978229353961370310 10554248 39 17846226518450687575 10673678 19 18342461477615549544 10835480 77 18409166636391168533 11135609 127 18342729724072058444 11386260 185 18271811177352662628 11796584 16 14620212153952769343 12236239 1 17917142794345148451 12539765 74 18130795512798035551 12741549 16 17843953759903174986 12925494 130 18266175209160221824 13540713 4 18263663881547453698 14117953 113 18341897377454710788 14790565 3 18338520712389024665 15183329 4 16702015324138054783 15840311 113 18335423431325865605 18335252 114 18272373071044926060 19427546 62 18411700997856484230 20157964 124 18413109446133000324 20715895 44 18409448102888837856 21033650 10 14835864862929987731 21049683 118 17603861217452861330 21315764 268 18189049811384320581 21521721 280 18410297987038745627 21859007 373 17458894943379748077 23522609 53 17417268562913222393 23559900 14 18411984629344646762 24771293 8 18260546770598878165 249057 25 17632301108112692739 255183 451 17700140894270024574 335352 9 18337393730161466734 3411729 13 18334293206181253176 3472631 163 18409166618937402095 34797466 226 18131357380002895117 3534868 343 17416696743187416362 397830 11 18114475551880014619 4073 2 18334015008655194107 4093350 32 17918280843823363868 4169191 19 18412268341935833337 4340502 62 15936696965236757211 44555599 121 18058173834835671473 445580 167 18341323479698158861 5104073 3 17967811690897026658 5109719 28 18335427863679387073 57634706 306 18261383460693297117 6328613 192 18411700993914568049 6898599 12 18199748214379092607 > 535.55 21.25 4.31 0.98 34.33 2.02 0.06 19.84 2.31 -8.15 0.07 0.11 0.04 1.23 > 1108.353 > 310.1 > 2 5 10 $$$$