91801200 -OEChem-09272321143D 64 68 0 0 0 0 0 0 0999 V2000 3.8829 -2.0491 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -0.2395 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.4932 0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 1.2176 -1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 4.1989 1.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 4.1887 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 -0.3557 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -2.6131 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -1.4982 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -0.5692 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 -1.7092 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -0.5990 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 0.3259 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -2.8427 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -1.9188 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 -0.8102 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 0.1591 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 0.5141 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -0.5417 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 0.1683 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -0.8876 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -0.5327 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -0.8934 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 2.5111 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 3.2079 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.5093 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -3.7947 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -1.4315 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -2.7789 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 3.5606 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 3.5508 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 4.4783 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -3.5738 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 -1.6687 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -0.0804 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -2.2322 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -1.5608 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 0.3503 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -1.0924 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.5240 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 1.3023 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -3.3520 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 -3.5006 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -2.5608 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -1.7628 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3487 -1.4328 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6063 0.1436 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 0.9733 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 -0.8157 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 0.4408 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 -1.4209 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 3.1298 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 -4.5534 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -3.6139 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -4.2107 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 -0.5754 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -1.0410 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 -1.8439 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -1.8801 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -3.3653 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -3.3459 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 3.3512 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 3.3216 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 4.9905 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 48 1 0 0 0 0 4 18 1 0 0 0 0 4 24 2 0 0 0 0 5 30 2 0 0 0 0 5 32 1 0 0 0 0 6 31 1 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 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 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 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 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 91801200 > 1 > 3 51 93 26 120 100 101 63 30 114 87 57 103 56 64 84 107 68 94 115 99 113 65 44 39 72 58 89 110 85 42 124 11 98 109 91 80 78 20 122 21 118 59 66 75 76 22 92 119 53 123 96 32 7 95 121 36 108 62 90 86 13 37 74 102 55 40 29 105 48 25 61 117 106 34 70 14 81 50 5 47 54 27 41 33 67 16 111 77 73 79 116 19 35 9 49 31 24 97 10 6 12 69 112 88 23 71 28 82 83 1 43 15 17 38 18 52 2 104 46 8 4 60 45 > 28 1 -0.43 17 0.1 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.63 24 0.3 25 0.09 26 0.28 3 -0.87 30 0.16 31 0.16 32 0.47 4 -0.63 48 0.4 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.06 6 -0.62 62 0.15 63 0.15 64 0.15 7 0.37 > 8.2 > 13 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 3 5 6 32 cation 4 26 27 28 29 hydrophobe 6 17 18 19 20 21 22 rings 6 5 6 25 30 31 32 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0578C67000000003 > 133.0706 > 78.517 > 10074138 170 17909823241558404672 10622 236 17389091253795533986 1100329 8 18266747887478682849 11331351 85 18129952169471641841 11578080 2 18115292488978131189 11763715 3 18193579812829670556 12107183 9 18341625772144288257 12342043 65 17387998579755368707 12516196 113 18411136931190213610 12741549 16 17845924152615724545 12760667 363 18262797363358090606 12788726 201 18044366124104517674 131258 43 18198646431235258950 13533116 47 18194404618481231531 13540713 4 17896877862953171571 14068700 675 18131062736909577573 14347332 77 18117274745096960554 14444916 359 17980191213513068760 14713325 29 17910112413495901606 14955137 171 18336839645025384059 15927050 60 17692818503389884036 17492 89 18193277623157794587 17686467 74 18411136919201870490 17980427 23 17989495112832839273 1813 80 18273222988425638654 19319366 153 16974474644144527679 20775438 99 17759787535797593815 21033648 29 16558201393215066011 21120745 212 18268159656266266836 21304303 172 18128821846144662569 21796203 349 18122379923138813818 23559900 14 18340479071510215027 255183 313 17767419984539376785 3504750 166 17903626398783787722 4017518 198 17690565604281446524 437815 12 18410006607577475511 4409770 3 17973721372971245749 463206 1 18334298668932020906 508180 173 18263344921003317517 5171179 24 18339065060549404317 57527295 17 18194701460270821877 6004065 56 18339073890769965315 7471813 234 18411704287521513804 79837 15 17475513872454300418 9981440 41 9367338249937758703 > 626.88 12.55 5.56 1.55 3.84 6.74 -0.2 -17.15 0.15 5.54 1.2 -0.4 0.24 0.11 > 1375.705 > 330.3 > 2 5 10 $$$$