10788819 -OEChem-05112409463D 58 62 0 0 0 0 0 0 0999 V2000 3.9142 0.1434 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 0.0108 1.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.7240 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.1274 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -1.3141 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 0.0722 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -1.1904 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.5069 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 0.8042 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 0.1978 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 2.0282 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 0.8245 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0627 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 2.7062 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -2.4971 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 0.5873 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 1.6305 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 -0.2622 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 0.8318 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.1889 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 2.2321 -2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 2.0112 -2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 0.0576 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -1.6261 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5824 0.2878 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1047 0.3114 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -0.9069 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -2.4437 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 -0.5298 1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 -1.8956 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2874 -0.4083 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 -1.6267 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 -1.3773 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -1.9400 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -3.4101 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.6002 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 2.4599 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 2.6395 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 3.7191 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -1.6357 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -3.4063 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.4515 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 1.8303 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 1.8387 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 0.9452 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 1.0285 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 2.8726 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 2.4797 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -2.0692 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5178 1.3507 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 1.0621 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 -1.1110 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -3.5072 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -0.1032 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 -2.5322 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1387 -0.2147 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 -2.3819 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2971 -1.9380 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 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 18 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 10788819 > 1 > 1 5 53 92 25 37 93 24 50 15 76 84 55 49 18 21 14 57 58 63 34 77 54 75 62 73 8 48 31 70 66 27 68 91 79 60 81 82 80 35 51 83 42 39 10 46 26 38 13 85 20 72 89 28 4 45 78 44 12 47 71 67 36 22 7 87 2 30 29 41 59 65 6 40 61 56 11 19 52 90 16 23 43 86 64 9 69 88 74 17 3 32 33 > 48 1 -0.36 10 0.57 11 -0.18 12 0.09 13 -0.15 14 -0.15 17 -0.15 19 0.42 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.2 7 -0.15 8 0.18 9 0.12 > 7 > 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 12 16 17 20 21 22 rings 6 18 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 6 3 6 9 11 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A49FD300000001 > 108.6831 > 45.772 > 10076449 9 18409455808028395184 10670039 82 17095237012583786020 11135926 11 17917706873353210646 11331351 85 16271935887355686992 11578080 2 17824538566083473429 12107698 1 17240489130000328788 12166972 35 18334864935111371460 13673619 4 18335422400011630769 13782708 43 18336261335825664058 13911987 19 18270950246256472590 14202776 33 16660636328379703135 14279260 333 17774449278123301346 14394314 77 14620794886309303442 1454969 45 11674874515901609962 14747281 78 17837765630810405277 14856354 85 17846224397132189935 15021287 119 16917066681026010457 15064986 96 17131287796210563263 15183329 4 17988634182485885398 15324884 4 18047438340619953613 17093844 174 12463568482928919943 17980427 23 15647339602662077607 18608769 82 18334577979308089178 21792961 116 18336823096621614506 21927370 108 17313682516088439553 23559900 14 17845639474236904472 23569943 247 17059494020164499390 24771750 20 17834676372772995272 249057 25 15285902659975433216 3178227 256 18202013152175768578 3383291 50 18273215313757670922 4015057 19 17560507500366964000 4339292 15 18261383499132413363 444769 64 17561365079948590254 46194498 28 18261392304021105268 563151 248 15769781260048206631 58260988 521 18337402607805970547 59755656 520 17775567554806208167 6691757 9 13614520766880064021 7226269 152 10663830676054631663 999808 66 18272090495749134614 > 662.4 20.83 2.65 2.15 34.81 0.09 1 9.52 0.27 -1.91 0.55 -2.58 -1.08 3.97 > 1478.369 > 352 > 2 5 10 $$$$