11627214 -OEChem-04262416103D 74 77 0 1 0 0 0 0 0999 V2000 5.8357 -0.4943 -1.2994 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 0.1890 -2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 -1.7255 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2716 0.2508 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3592 -0.9734 -1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -1.1437 0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3060 -0.9087 -0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7029 0.2303 0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8900 -0.1516 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 0.4661 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -1.3524 2.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -2.1432 -0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0616 0.2960 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -2.3286 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -1.2447 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 0.0325 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.8080 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -2.8757 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 0.5626 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -0.8117 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 0.6232 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 0.8903 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 0.6669 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9636 0.9034 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6999 1.1469 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0155 0.0565 0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7705 0.3900 -1.8216 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1267 0.4607 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 0.2001 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 2.0212 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 2.0367 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 1.1162 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 2.9373 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0228 2.4847 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -0.2102 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 1.0077 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.6282 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -0.8147 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -0.0343 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 1.5315 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -2.3290 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -0.6006 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -2.8375 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -3.2927 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -2.3469 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -2.2920 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -2.1212 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.2734 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -0.0419 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 0.8857 2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -1.4140 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -2.7348 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -3.5565 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -2.1940 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -3.5205 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 0.6766 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.1886 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 0.1572 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 0.4517 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 0.5510 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 1.9407 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7578 -1.0062 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8911 0.7733 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5405 1.4750 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8467 -0.2032 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7090 -0.8611 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 2.3930 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 2.2131 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 2.6498 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9274 -0.2921 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8964 0.7640 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 4.0030 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 -0.9891 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5455 3.1980 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 4 26 1 0 0 0 0 4 70 1 0 0 0 0 5 27 1 0 0 0 0 5 73 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 33 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 74 1 0 0 0 0 M END > 11627214 > 1 > 1 12 6 7 14 18 17 3 11 15 19 20 5 4 13 10 2 16 9 8 > 34 1 1.2 13 -0.28 16 0.14 19 -0.15 2 -0.65 20 0.11 21 -0.15 22 -0.14 23 -0.01 24 0.14 25 -0.14 26 0.28 27 0.42 29 -0.15 3 -0.65 30 -0.15 31 -0.3 32 -0.15 33 -0.15 34 -0.15 4 -0.68 5 -0.68 56 0.15 59 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.4 71 0.15 72 0.15 73 0.4 74 0.15 8 0.14 > 8 > 11 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 6 7 8 9 10 rings 6 22 24 25 26 27 28 rings 6 23 29 30 32 33 34 rings 6 6 8 11 13 15 16 rings > 34 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 00B16ACE00000001 > 93.7844 > 55.899 > 10280341 67 17314214585142958205 10319688 67 17313100873751355440 10533779 1 17844521322979617888 10577160 103 18270397333952773827 10653451 467 17967810574063611372 10666366 153 9511468805216728059 10930396 42 17386274489588382228 11136131 41 15792560856432932939 12592606 108 11386370348174469361 12838862 33 17168137945721340959 13383668 254 18201456770277032369 13422730 43 16370732552309148059 13617811 41 17988922284808683336 13673619 4 11672063030088232354 13811026 1 17095242492903890523 14216079 64 7853577903110783320 14347424 109 13840272507222041454 14856354 85 13614517468424347001 15082195 135 16415200096818601082 15350500 185 18335135414944878648 15361156 5 15913322482312814789 15669420 48 13254792452788817642 15684393 108 17346880018682654647 15840311 113 18272377455847599108 16992752 21 15052017875018832953 16994733 274 18272932687333716025 19301679 30 11530754895725478926 20105231 36 12679460893862474541 20554085 129 17603302657024113632 21033648 29 18187087300095008326 21049683 271 16773793706087927369 21150785 3 16845853494811769100 21362857 166 14836137511965553444 21521721 280 18341898463475145139 21792934 111 17095234792317470932 21796203 349 15553890043823371391 23522609 53 16414378696190460955 23528521 120 18340476842923666693 24180151 214 17489595549547118674 249057 25 16844741820380391362 34797466 226 17703517605888721078 3504750 166 12540700349162459091 3552219 110 16558758905718792409 397638 5 15285348535994390279 4173938 306 17748818622660509084 4258327 124 18059296573524744716 437795 160 17095528448101021691 439807 62 9727640510391420752 445580 167 17704069594616292564 4756326 101 17677314100109576212 5028188 123 12967120632058579569 5265222 85 17917711297454108623 5470011 282 17346601850271664092 5776283 40 16917341572018244703 6058803 2 16269138613615516938 6201320 215 12901810694511659407 6201460 15 9291690738485365124 70634741 139 18130505331717380871 > 680.08 28.11 2.43 2.22 2.88 0.23 0.31 -17.61 0.11 -3.89 0.24 -0.03 0.24 2.83 > 1423.939 > 386.4 > 2 5 10 $$$$