54649442 -OEChem-05082409473D 72 75 0 1 0 0 0 0 0999 V2000 -4.4818 -1.7732 -1.2585 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.3798 -2.4195 -2.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 1.6877 1.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -2.9415 0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -1.5506 -0.4960 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2362 -0.0567 0.8129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -0.8105 1.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -0.2051 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0137 -0.4642 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -2.4892 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.7862 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 0.4514 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -3.0274 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 0.3691 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -2.2677 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 1.0842 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 -4.4123 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -2.9487 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -2.7256 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.3592 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.7720 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 2.6287 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -1.7772 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.2723 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 3.9854 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 3.6291 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 4.4856 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -1.0647 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 4.8793 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 -0.7836 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 4.5080 -2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.7958 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 0.4895 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 5.4623 -3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -1.5347 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3606 0.7506 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6247 -0.2615 -1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.4018 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -2.6917 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -3.4277 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 1.2631 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -0.2188 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -3.2980 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 1.8609 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.3748 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -5.1765 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 -4.5209 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -4.6845 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 -3.6946 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8876 -1.9624 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0418 -3.1299 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -3.4348 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -1.7505 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -2.8714 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 2.2224 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 1.6192 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9933 2.1077 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 4.0183 3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 0.1292 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 5.5398 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 -2.1040 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.4297 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 5.9379 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 3.4673 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -2.7932 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.2868 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 5.2086 -4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 6.4988 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 5.3980 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 -2.3228 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7793 1.7419 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2494 -0.0582 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 57 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 54649442 > 1.2 > 1 17 13 15 16 24 9 6 19 4 14 20 5 22 7 11 8 18 2 23 10 12 21 3 > 46 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 -0.15 23 0.54 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 0.44 29 -0.18 3 -0.68 30 -0.14 31 -0.29 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 -0.15 4 -0.57 43 0.15 5 -0.6 55 0.15 56 0.15 57 0.4 58 0.15 59 0.37 6 -0.62 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 0.41 9 -0.14 > 10.6 > 11 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 22 24 25 26 27 rings 6 30 32 33 35 36 37 rings 6 6 9 11 14 15 20 rings > 37 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 0341E26200000001 > 117.8881 > 55.902 > 102385 1 17981891839445547302 10290309 65 17978226059093128923 10670039 82 18412831262151212738 10985338 15 17339310834276424936 11315621 246 18343025450235229254 11331351 85 17632301219692379067 11991303 11 18046903771192511684 12539747 363 17823714134426902531 12788726 201 18336816520900669090 13673619 4 17489873752433502098 13690498 29 18131072611235135494 13782708 43 16917064473808790454 14068700 675 18409451410304014252 14347332 77 18272933787652471242 14556957 393 18187373129640991692 14955137 171 18128820917899009098 15001296 14 18409166632682342264 15198563 99 18410856547045513148 15575132 122 18262523572562954684 15705408 1 17905868615844337191 16994733 274 15864335944153729911 20101258 96 18411979200384165531 21049683 271 18264770037457195288 21120745 212 18342747294941444432 21641784 216 18407761430819599428 21716022 299 18047485687732510484 21796203 349 18049474666103276659 23559900 14 17973433593262080267 24771750 20 17327740003613248332 255183 451 18196648721296895263 38695281 34 9367078765088185962 4409770 3 18048863114431308017 6058803 2 17972029250651922754 6677587 24 15945095945192862053 6898599 12 18190459346948024036 > 732.74 16.44 7.09 2.14 30.65 9.9 -0.84 -16.24 -5.96 -10.13 -2.93 -0.34 2.55 0.18 > 1556.728 > 411.3 > 2 5 10 $$$$