50886747 -OEChem-05042402193D 49 51 0 0 0 0 0 0 0999 V2000 -3.3643 -0.4320 1.0531 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 1.1219 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 0.3196 2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.1856 -1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0929 3.0360 -0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -0.5993 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 0.3650 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -1.5723 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -1.3668 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 1.5159 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 1.1123 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 2.3321 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 2.3276 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.5206 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 2.7356 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 2.7575 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 1.9595 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 0.4887 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -1.8792 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -1.5453 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -0.9476 2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -3.2138 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -2.5860 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -1.6784 3.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -4.2243 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -3.9167 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 2.5550 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -0.0158 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 1.0592 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -0.2015 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -2.2832 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -1.0373 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -2.1437 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -1.9774 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -2.0322 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 -0.6780 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.6562 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 1.2315 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 3.3689 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 3.8388 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -0.8255 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.5338 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -3.4614 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -2.3568 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 -5.2641 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -4.7161 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -2.6593 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -1.0991 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -1.8155 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 27 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 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 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 50886747 > 0.8 > 1 105 18 83 110 102 120 44 6 66 62 82 60 115 38 99 45 21 35 88 116 11 122 109 17 106 95 89 79 108 55 92 101 117 43 77 36 118 52 91 76 75 47 73 121 64 19 41 111 49 9 59 51 32 37 104 71 33 14 3 57 84 50 56 74 25 28 16 30 65 58 27 68 7 4 23 113 54 94 10 114 70 119 67 80 26 123 48 98 78 20 96 29 81 39 90 5 87 103 42 12 69 100 53 40 112 31 2 61 8 24 93 15 86 63 85 46 34 107 97 13 72 22 > 31 1 -0.08 10 0.08 11 0.08 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.36 20 0.23 21 0.28 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.49 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 7 0.28 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 22 23 25 26 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0308785B00000001 > 78.9648 > 40.673 > 10369192 42 14996869636002833718 107951 10 17896050853656131875 11578080 2 17774715484765731368 12166972 35 11815308491396869176 12403259 327 14904837394464493447 12553582 1 17903906001017015971 12633257 1 14979131326053708070 12643181 29 18339930299528882470 12788726 201 18267286807532362979 14251751 93 18408041835822068722 14251757 5 18341336608680115138 14279260 333 17822858564151979546 14863182 85 17041755968008135909 14866123 147 18413112771218662575 15484559 13 14285501834997248164 17809404 112 17763422443601776598 17909252 39 18053675947503721748 18603816 31 17631154309037471446 19319366 153 17459471039732099250 20775530 9 18127130998982116374 23379529 103 18270132317618139862 238 59 16811203661277993187 3383291 50 18342736300152330943 340366 18 18261685799952031389 3737641 26 18051141589906742366 4058900 60 17975420105688407485 44062 13 18412834585722690206 463206 1 18264490586238639530 508706 21 18343869913319433823 5265222 85 18340494344029544732 56633871 153 18055929933213849919 57527585 21 14707195630695469111 70251023 43 17977946010071992707 > 537.8 9.71 5.01 2.02 10.32 2.39 -1.44 1.85 2.87 -6.02 1.31 1.86 1.43 -0.53 > 1133.448 > 304.1 > 2 5 10 $$$$