58138064 -OEChem-05052407453D 47 49 0 0 0 0 0 0 0999 V2000 2.2931 2.7094 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -1.5327 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 1.1269 -2.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 2.2853 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -1.4754 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 1.9296 -0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -0.7013 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 0.6928 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 0.5994 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -2.9269 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -0.8923 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 1.3360 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -1.3010 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 1.4535 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 1.2393 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -3.3201 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 -0.5328 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 0.8450 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 2.6410 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 0.3369 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 1.7854 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -0.3832 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8142 -0.3757 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7981 -1.0571 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -1.0422 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -1.7235 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6226 -1.7161 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -3.3274 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -3.3896 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.3736 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 2.5357 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -4.4102 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -2.9090 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -2.9751 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 -1.0136 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 1.4479 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 3.0117 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 3.4807 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 1.9269 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 -0.1912 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 0.3100 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 3.0545 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 0.1474 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 -1.0686 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 -1.0360 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4745 -2.2479 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 -2.2348 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 58138064 > 1 > 1 24 57 97 40 56 30 37 78 38 107 14 25 105 88 70 17 109 11 48 71 9 94 91 28 108 64 51 81 13 90 61 74 87 35 36 92 93 32 6 15 50 85 47 34 96 43 68 22 103 67 72 23 2 21 104 100 83 33 99 42 16 46 63 98 52 27 66 110 102 53 95 76 84 7 3 65 49 58 89 82 8 54 5 29 62 86 80 77 60 79 101 59 18 111 75 4 39 26 31 12 10 45 41 19 106 69 20 73 55 44 > 37 1 -0.53 10 0.3 11 0.62 12 0.05 13 -0.15 14 -0.15 15 0.62 17 -0.15 18 -0.15 19 0.36 2 -0.57 20 0.2 21 0.45 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 39 0.37 4 -0.57 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.73 7 0.12 8 0.03 9 0.03 > 7 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 22 23 24 25 26 27 rings 6 5 7 8 9 11 12 rings 6 7 8 13 14 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 03771DD000000001 > 73.0561 > 40.622 > 10076449 9 18199766777934647198 11135609 12 18187369822622037985 11135609 201 17559091385277717592 11828532 37 17315085595904665851 12166972 35 16153710963881729119 12596602 18 17203895179751951123 12623949 98 18129955481113590942 12633257 1 17703512202878034081 12892183 10 18201719513872884492 13544653 18 18334580152993765213 13583140 156 17988065730189117401 13782708 43 18115867391883422634 13947930 73 17242469428274150347 14341114 328 17203617016410965537 14848178 5 17749108902779112291 14950920 106 17631177381359406131 14955137 171 18340482275946597348 15183329 4 8286210456377667521 15188451 53 17894341190004660249 15510800 12 17968107447130853659 16126227 98 17914044555220147712 17492 89 18340488854950115559 17913733 40 17774993584130092818 1813 80 17530971267226442317 19301679 30 18335154102806571449 19377110 9 17775568662986411265 193927 3 18040729060510348035 20028762 73 18411979191114378718 21033650 10 14924209496834992757 21197605 99 18339360889333068682 21304304 249 18186518834306748811 21315764 119 14779531393196920323 21458453 9 18125714831936115618 21623969 137 18411978070280102746 21756936 100 14189567559540108389 21781051 124 18338522942216036102 23424784 1240 18339647737060561402 23559900 14 18265896843649967796 23572383 38 18260267473550400851 3004659 81 12973878238901718315 3009799 131 10809342235645113604 312425 54 18200887175555412267 392239 28 17988919011299310817 4073 2 18336825273579612073 4340502 62 17775287192146723962 444735 79 18409725192540506634 463206 1 18263931115092780979 465052 167 17968093149120784552 5104073 3 18270118994122756937 59682541 52 12179836230189414395 613672 6 18186525419108610091 6431902 208 18334853939989533067 7808743 9 12679460881051126273 8863177 126 18268151951000206838 > 522.21 16.01 3.14 1.53 13.15 0.51 0.05 7.18 8.48 -1.11 -1.06 0.12 0.25 1.85 > 1124.973 > 285.1 > 2 5 10 $$$$