56382961 -OEChem-04192417413D 63 65 0 0 0 0 0 0 0999 V2000 3.0110 2.2765 -0.2793 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -0.7832 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 1.0194 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 1.8211 -1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -2.0834 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -1.9903 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 0.1551 -1.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 0.1186 -1.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -0.0313 -0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.1293 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -0.5761 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 0.7460 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.0381 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -0.4101 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -0.3181 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 0.6118 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 0.5674 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 0.7133 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.0044 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 -0.2146 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 0.5650 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 0.0107 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7813 0.2089 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 1.8450 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 2.2800 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 -1.1706 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -1.4141 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 0.8498 2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9388 -0.4792 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8057 2.0671 3.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -3.5086 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -4.0481 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 0.6953 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -0.9022 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -1.6347 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -0.5311 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 0.6462 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 1.8158 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.0599 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6807 -0.5464 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.3603 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.6045 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 -0.2450 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 1.5176 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -0.1908 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -1.0482 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0558 0.9966 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6505 -0.7227 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 0.0674 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 2.7169 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 2.0368 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6283 1.7584 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 3.2179 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 -2.2333 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3005 -0.9000 3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 2.5642 3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5108 2.7686 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1630 1.8348 4.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -3.9304 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -3.7739 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -5.1375 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -3.7705 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -3.6193 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 56382961 > 1.4 > 2 62 65 31 9 84 74 45 19 52 59 43 89 6 41 66 34 46 70 36 68 11 50 73 39 51 42 56 78 22 18 60 25 71 1 8 12 63 79 83 24 64 32 86 3 87 27 37 54 81 67 61 76 4 75 85 80 33 88 5 21 10 48 44 58 30 82 35 23 38 29 13 69 55 16 47 20 57 17 90 49 7 77 15 26 28 14 40 53 72 > 32 1 -0.08 10 0.27 11 0.27 12 0.3 13 0.3 14 0.33 15 0.71 16 0.57 18 0.18 19 -0.18 2 -0.57 20 0.05 21 0.1 22 -0.09 25 -0.11 26 -0.15 27 0.81 28 -0.04 29 -0.15 3 -0.28 30 0.18 31 0.28 4 -0.57 46 0.37 5 -0.43 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.81 8 -0.66 9 -0.49 > 12.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 17 23 24 hydrophobe 5 1 19 21 22 25 rings 5 3 20 26 28 29 rings 6 7 8 10 11 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035C55F100000002 > 61.046 > 50.747 > 10190108 129 18410860937161595360 11115154 58 17418104248070586376 11578821 258 15625079015269851232 12422481 6 17845383163484344621 1361 4 14852150807253434712 13782708 43 16660363684209258081 14294032 229 16343697733950480709 15328684 2 17632569423436910147 15461852 350 14345793829910164188 1577012 14 17275385391218847628 18608769 82 17095240345346402490 21623969 137 18040427785449780734 21781051 124 17676490536959018618 22149856 69 17968669211250995676 2303208 19 17530683195549041181 23522609 53 18057329581535750932 2747138 104 17749108859855806836 2748736 6 16630529480325707897 3178227 256 18261107500708100688 3459 39 16128370433776513615 3663271 9 18201721756452240779 3711267 37 17989487459196610088 394071 54 18413106143419551806 4073 2 17749662979256435829 4093350 32 17632300051989113638 42767 24 16226051115502634819 4330586 98 11314896621018732897 437795 51 18333449829524016846 636775 72 15769774684622192489 6636798 310 18117295838266563739 86090 222 17603878753735856211 999808 66 16588023524351995673 > 618.1 25.46 2.77 2.56 1.53 2.47 -0.05 -7.93 15.23 -3.35 1.56 6.26 -0.27 -3.22 > 1275.963 > 356.6 > 2 5 10 $$$$