11442 -OEChem-09292102233D 48 49 0 1 0 0 0 0 0999 V2000 0.3574 0.2608 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -1.0632 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 -2.3033 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.1291 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -0.2115 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9326 -0.1027 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3787 2.0712 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 1.8108 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -0.8370 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -0.3732 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -0.6622 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 0.0870 -0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6336 -1.3893 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 0.2499 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -1.3721 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 0.8420 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 0.0658 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -1.3208 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 2.3324 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 0.3795 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 0.5800 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -0.1733 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.4410 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.4461 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.5607 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 2.7277 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 2.7022 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 2.5820 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 2.3002 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.1315 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.5368 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.4430 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 -0.6733 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 -2.0147 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 -2.0398 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 -0.3199 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8963 1.0205 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 0.7599 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -1.7288 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -2.0499 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 2.7438 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 2.7767 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 2.6494 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 1.2962 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -0.4066 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 1.4020 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 0.0307 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2726 -1.0010 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 11442 > 1 > 5 311 197 456 429 641 545 215 529 82 602 582 98 576 397 479 277 91 656 655 481 596 382 652 234 133 430 147 510 108 265 111 644 321 23 231 491 562 306 281 17 11 212 97 424 606 353 636 69 46 486 522 117 31 125 27 600 66 162 548 241 118 355 662 326 339 36 25 318 591 167 128 94 113 206 292 526 638 488 74 28 174 501 134 274 497 50 313 453 466 377 7 205 506 210 550 613 189 585 43 375 216 370 51 437 380 294 354 266 269 517 30 195 323 271 208 45 132 546 438 58 53 1 504 441 357 268 29 492 260 561 183 295 112 331 302 156 88 149 59 342 18 461 3 462 177 389 154 84 54 450 473 14 24 80 422 394 89 76 330 104 480 419 335 81 533 138 343 309 267 362 10 60 96 62 90 19 52 57 34 604 56 396 549 139 13 65 478 404 9 625 229 544 246 230 160 48 607 87 416 42 568 547 63 227 78 47 83 224 126 490 514 255 70 170 465 235 49 581 100 286 225 > 28 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.28 21 -0.29 22 -0.3 23 0.1 24 0.1 3 -0.57 31 0.15 4 -0.19 46 0.15 47 0.15 48 0.15 5 -0.06 6 -0.1 7 0.09 8 0.09 9 -0.19 > 7 > 6 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 5 > 00002CB200000005 > 30.3327 > 30.447 > 10 15 18337943593697222840 10354089 29 18343020004290466402 10366900 7 18041290923404702304 106641 1 18041559243418668896 11315181 36 15936415541293062917 11646440 116 17561085825823257120 11724838 91 18131347552912266231 12166972 35 18131633409114588144 12236239 1 17846776342904508750 12507557 5 18412260631820631957 12507560 40 18340485569305051846 12516196 113 15213016068091290910 12596602 18 18409448046690175882 12892183 10 18339360764625490486 13073987 5 18270683065215648970 13533116 47 18333449828906799451 13583140 156 18337096908849116253 13668630 136 14273454790796935939 14251752 14 10375879558201381719 14251764 18 18413106165585049224 14341114 176 18413673504240997738 14848160 23 18113619006531346555 14849402 71 18199467852247752784 15183329 4 8142094139237245475 16752209 62 13840253780568434269 1813 80 17023189292791528102 18222031 100 16660370263708947607 19489759 90 16950278504027821845 200 152 18342172259514125533 20645477 70 11602537606954639584 21033648 29 17632280251693747344 21065198 48 18270681961256144578 21065199 12 18339360760283017838 21267235 1 18411705387560343908 22224240 67 18040431127525089970 23402539 116 18409162243109285791 23559900 14 18113898294926526937 23622692 88 18342736342911632398 26918003 58 18187646933795587187 29717793 49 13118279257225254994 3009799 131 11097855203248872270 350125 39 18341612646022689156 351380 180 18408884036159393593 3545911 37 18201718462001146118 4325135 7 17775563148364512765 5104073 3 18270399373867119394 5283173 99 18114173091862556765 5374978 207 18409733988823224793 542803 24 15267342924676797962 59682541 35 18271245040454405851 59755656 215 18412545401200568342 59755656 520 15554445201898444837 67856867 119 18338234984983403149 960060 61 12179848316132608299 > 435.14 16.73 1.88 1.09 0.3 0.43 0 -3.19 4.54 0.03 0.04 -0.66 0.02 0.56 > 896.357 > 254.9 > 2 5 10 $$$$