24792665 -OEChem-03192410053D 66 70 0 1 0 0 0 0 0999 V2000 4.0041 -5.2734 -0.3284 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.2225 -2.8316 1.6150 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 1.7355 2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 1.9110 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 0.8762 -0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -1.8096 -1.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.2333 -1.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 1.2364 1.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -0.1213 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 1.5406 -0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8303 2.0572 -0.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9358 1.3919 -1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2795 0.1221 -1.6750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9727 2.4270 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 1.6479 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 1.1505 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 1.1494 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -0.7041 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -1.1960 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 3.6713 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 0.9040 2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -0.7556 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 4.4595 -2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 4.5760 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -1.9167 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -1.6907 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 1.8168 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.1069 3.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 -0.5587 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -3.1321 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -2.9060 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 0.0161 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -2.1462 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -3.6268 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -0.6026 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -2.7650 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6365 -1.9931 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 3.1307 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.0746 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 0.2355 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 2.7191 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 1.8479 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 3.3887 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 4.8149 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 5.3318 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 3.8388 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 4.8399 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 4.1475 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 5.5206 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -1.5442 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -1.1365 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 1.6666 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 2.8731 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 1.6348 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 0.8760 4.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 2.1465 3.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.4155 3.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -0.8328 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -0.7714 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -1.2313 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -3.6766 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.2769 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 1.0981 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -2.7813 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 0.0126 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -3.8492 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 37 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 M END > 24792665 > 0.8 > 1 2 3 > 38 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.11 21 0.3 22 0.12 25 -0.15 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 0.11 4 -0.57 5 -0.57 50 0.15 51 0.15 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.66 8 -0.42 9 -0.24 > 5.6 > 13 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 20 23 24 hydrophobe 4 21 27 28 29 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 25 26 30 31 34 rings 6 22 32 33 35 36 37 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E5900000001 > 141.0628 > 66.674 > 10006869 2 16343430522702345105 10165383 225 17844538901636420980 10985338 1 17179104718967076887 11578080 2 18194402195734990468 11763715 3 16082200780880014708 12156800 1 17680698233833310938 12293681 25 18264469733771199085 12422481 6 18271789251165029162 12549972 3 18053645998127216952 12788726 201 17894911815286782909 12977781 61 18193536896703922179 12988421 55 17271127090755064576 13140716 1 17840303646626847341 13965767 371 17846779645650236471 14020679 6 17123391979129613865 14725015 67 18263932038426931579 15219462 58 17917993828217826897 15420108 30 17130983333819830782 15448158 91 18200593583981036167 15664445 248 18043262416409802917 15775530 1 18198043807888689540 1813 80 18187651357664844373 1979834 28 18269559497555760691 20739085 24 18048037660013169549 20775530 9 18342185414255836967 21033648 29 17988647432628759641 22182313 1 18268414759568715604 22223350 30 17904757782735619515 23419403 2 18058441002595511876 23523788 1 18335968831674274538 23559900 14 18409454648456004895 244849 19 18125702526876034309 25222932 49 17170680166095762987 3380486 145 17915433104375390301 4112364 45 15984816073239525186 5104073 3 17916605180346122579 513532 50 18114470070821724091 5265222 85 18269817857978352776 58260988 521 18342170112083452818 613672 6 18261667169237787023 70251023 43 18115330911142910013 7288768 16 16410947335501542544 9831232 110 18118135890904864779 9981440 41 17337250512842501096 > 734.91 10.72 5.97 2.74 16.4 0.81 1.59 12.35 5.82 -0.82 -2.69 -2.65 -1.55 5.1 > 1588.975 > 415.5 > 2 5 10 $$$$