53320344 -OEChem-05092402363D 56 57 0 0 0 0 0 0 0999 V2000 0.2892 2.9056 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -1.7900 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 1.3736 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.1985 -0.3829 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -0.8662 -0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 -0.2848 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 -1.7493 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -0.1233 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 0.2660 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 1.9180 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 1.3267 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.7200 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 -1.8815 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 -2.2678 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -2.5932 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 1.5474 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 1.1971 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 0.8791 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.9178 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -0.3069 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -0.6195 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 -1.5964 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -2.1708 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 0.3078 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6863 -0.4199 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -0.7307 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 0.2454 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 -0.3094 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.9968 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 1.9313 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 1.3872 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 2.0614 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 2.3451 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2067 -2.8922 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 -1.7162 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6086 -1.1816 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -1.6038 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 -2.3841 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 -3.2587 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -2.3228 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -2.5976 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -3.6433 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 0.5117 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 2.6343 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 1.5778 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 1.6970 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 1.3525 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 1.0381 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 0.3559 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.4954 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -0.8341 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -1.1440 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -1.0308 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7615 -2.7333 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -1.3667 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -2.8567 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 49 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 53320344 > 0.8 > 1 58 85 27 14 34 84 43 67 4 65 37 33 30 81 107 79 106 68 46 35 53 77 36 20 93 78 18 24 71 57 16 92 8 31 99 82 109 17 25 61 105 5 41 96 48 51 98 7 64 3 94 72 49 100 103 52 74 90 102 39 66 97 63 11 75 70 26 29 87 86 23 54 76 50 91 10 95 101 42 19 88 32 80 108 45 2 44 13 21 89 62 15 38 9 104 40 60 12 22 47 83 59 69 73 6 55 56 28 > 14 1 -0.57 10 0.3 16 0.3 19 0.69 2 -0.57 20 0.3 21 0.3 22 0.57 23 0.06 3 -0.73 4 -0.73 43 0.37 49 0.37 5 -0.66 > 8.4 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 4 7 13 14 15 hydrophobe 6 5 16 17 18 20 21 rings 6 6 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032D9A9800000001 > 45.2783 > 35.573 > 10074138 170 17487067652045079081 10498660 4 11818994084374544548 10622 236 17678724649517345394 10928967 22 18411423937831756267 10968037 57 18411420631217933377 11036077 4 18130517332050795281 11315621 136 18186804703525139150 11796584 16 18266176124388766532 11809386 21 18187923937357811097 12633257 1 17558849488324243183 12760667 363 18413387657683756215 13103583 49 17917445193484874945 13690498 29 18040436555641241013 14123256 34 18271535225714586678 1420 369 18270964647708947033 14251740 57 18342454863924959640 14251751 18 18410853240115542002 14347329 18 8502651506929257742 14848178 5 18410005550530067665 14848178 96 8430332224501793309 14866123 147 18341336605150273113 14910302 57 18041548217879216461 14950920 106 16486972938129104099 15163728 17 10881396526062342425 15183329 4 14851605436954102602 15188451 53 17704346684958713383 15519825 34 14907602584994141863 15537594 2 18266469895714511695 15728490 51 18411978075577389790 17627616 140 17969778571102366083 17780758 139 17917996040346939569 17857418 61 18410856559756087518 19377110 9 14692275296429163989 193927 3 18343025484141416932 20028762 73 18342454820949725070 20281475 54 18411142454338983489 20403669 9 18341897428535557759 21033648 29 14476698368530163041 21401589 2 10519989283659196789 22393880 68 17967524653779307316 235170 7 15936682752915498455 23559900 14 18335973268533570373 25122255 55 18413670201358380327 270888 7 8862948272948142495 2838139 119 8141785172454454502 3004659 81 18113894965983890196 312425 54 17702385048830269914 316301 35 18340763831920544578 3472631 163 7853858278137958139 439807 62 18186524310727531155 44062 13 18261669294882809429 444769 64 18410858734133003193 463206 1 18335986453771718859 484985 159 18411419480446311681 5104073 3 18060704995816290641 5486654 36 18412272726928462489 559249 180 18411699851606033641 57724786 102 10303821973154633304 59682541 52 14779535752483120466 59755656 520 18263076618849845285 6431902 208 18410573959682847446 7062679 13 18409166627495402283 76465 3 18412262848039405593 7970288 3 18412826876082619238 960060 61 17603585261318883164 > 446.65 15.6 3.1 1.44 7.8 0.31 -0.06 14.16 1.14 -0.83 -0.27 0.01 0.12 -0.37 > 896.614 > 259.9 > 2 5 10 $$$$