16019819 -OEChem-04192415093D 56 59 0 1 0 0 0 0 0999 V2000 1.4981 1.9284 -1.0009 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 3.3519 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 1.4133 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 1.0029 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 -2.2411 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.2308 0.1848 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.3483 -0.9522 0.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -0.5237 0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -0.6502 0.8908 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1592 -0.2160 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -0.2612 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 1.2005 2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 1.5374 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -0.0882 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 1.1978 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -0.0135 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 1.8496 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -0.5928 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 -0.7677 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 0.0594 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 1.2783 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -1.8667 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -1.7465 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 0.3875 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4007 -0.4071 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -1.5650 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 0.5691 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 -2.4034 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 -1.7258 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8450 -0.2129 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2183 -0.7727 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -1.7457 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -0.8205 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.4000 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -0.4461 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -0.8968 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.8528 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.3990 3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 2.6017 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 0.9511 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -1.8210 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -0.5181 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 2.7973 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 1.7877 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.3702 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 -2.6522 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 1.1859 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 -0.0316 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6947 -2.3338 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 1.4745 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -3.3485 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0963 0.8546 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4651 -0.6899 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0208 -1.8487 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 -0.6116 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6472 -0.2840 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 4 14 2 0 0 0 0 5 29 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 16019819 > 1 > 1 83 90 96 37 46 17 89 40 56 138 76 75 35 42 131 133 59 130 39 80 43 11 120 65 10 41 16 94 45 114 103 155 72 70 101 66 62 152 87 7 118 21 67 9 61 121 44 92 154 115 27 134 32 148 147 26 126 150 132 135 146 86 109 99 13 142 102 24 139 144 123 36 52 4 145 38 98 153 51 156 55 82 30 107 143 113 88 127 129 19 53 71 116 34 29 28 18 79 63 77 100 5 22 137 128 57 25 8 54 106 15 85 78 23 49 50 2 12 111 73 104 122 141 84 31 119 14 74 20 91 6 69 136 151 110 105 81 58 3 48 68 117 124 140 95 93 108 112 64 33 125 47 149 60 97 > 39 1 1.45 10 0.36 13 0.36 14 0.57 15 -0.01 16 -0.15 17 -0.15 18 0.03 19 0.12 2 -0.65 20 0.12 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.14 29 0.62 3 -0.65 30 0.14 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.85 7 -0.55 8 -0.55 9 0.06 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 15 16 17 18 20 21 rings 6 19 23 24 25 26 27 rings 6 6 9 10 11 12 13 rings 6 8 18 20 22 28 29 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00F4716B00000001 > 69.4799 > 55.866 > 10 15 10879990251001289239 10483366 6 17749109963177417218 106641 1 14764341643953248050 10670039 82 16153422818836535381 10674148 151 16588022416292546852 10917259 69 18044933472806498645 11720765 8 18342458200762114985 11828532 37 18116157856447489069 11991303 11 14201686402755895425 12013929 112 17603860067129632087 12166972 35 18342464754797188848 12202916 173 18334297544420625394 12516196 113 12679470789709307915 12539765 74 12179832880579446169 13533116 47 17988928881761534112 13540713 4 16372720558820338912 13627175 23 13406797688243516943 14117953 113 18410580570070332062 14216079 64 18335701616215306098 14294032 229 16444177609520191957 14400156 413 18271516615105335585 14849402 71 10881406431006357607 14856354 85 15285363946875475755 15183329 4 17675926490923416275 15188451 53 18202004296633445530 15475509 8 17385443219504215821 15728490 51 10015570702356447641 16992610 120 11095876121511489512 18393751 57 13398620637827202484 20105231 36 17749116604346974075 2026 5 18343021056489889487 21133410 58 18408882962292015014 21307412 95 17531543022343277746 21781051 124 16298964137759877275 22149856 69 13901648345680216755 22224240 67 12967128306800926396 23559900 14 18262520410923524321 23569943 247 18043813078604560186 23576562 1 15358560681708670975 24893992 56 16732984259072285745 249057 25 18059871583894500857 249057 3 18186803599819108611 2747138 104 12607409931475324239 3103668 31 17676759860941071717 3633792 109 18335147513857643376 4339292 15 18263649469019277958 4340502 62 11095887055390779780 474113 269 18131070390214751766 54076057 255 14057003844672494276 5718773 13 18337675209749369770 5758199 1 10231753388142148037 59682541 35 13039183719291022951 59755656 215 17676203563759153963 6081469 158 18261110747534675534 6126387 218 16200434633848774051 6438161 24 17988921176363695775 8988823 20 17703512177150688336 9689198 14 7853568019884548546 9862260 156 18343302582973746849 > 603.39 25.3 2.34 1.69 29.4 0.27 -0.29 -17.12 6.41 -4.07 0.34 0.58 0.44 0.48 > 1290.351 > 334.2 > 2 5 10 $$$$