5361514 -OEChem-10201908153D 52 54 0 1 0 0 0 0 0999 V2000 -3.4965 4.3645 -1.5549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.6785 0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -2.6450 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 0.6480 -0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.8369 -3.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -1.0436 0.8697 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8385 -1.8012 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 0.3256 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -3.1738 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -0.9903 2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -1.8871 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.5230 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 1.3336 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -2.4276 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1331 1.7797 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 2.5904 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -2.1477 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 2.8134 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -0.8649 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -3.1800 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -0.6069 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -2.0958 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -2.9222 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -1.6356 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 1.7078 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 1.6163 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 2.8302 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 2.6834 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 3.8975 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 3.8239 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -0.9216 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -1.9994 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -3.8446 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -3.0766 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 -3.6688 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 -0.7669 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 -1.5539 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -0.0436 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.2607 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 1.1687 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -3.4931 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 1.9380 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 3.3864 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -0.0760 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 -4.1861 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -3.7229 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -1.4406 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 0.7491 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 2.8884 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.6279 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 4.7854 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 4.6547 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 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 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 5361514 > 1.2 > 1 68 413 216 317 164 203 21 69 312 205 14 221 370 62 440 42 263 30 131 93 80 361 411 100 25 358 104 306 158 273 181 351 60 96 449 58 468 10 43 355 385 498 57 108 287 506 17 464 508 469 31 328 48 516 157 444 56 12 15 121 79 54 119 230 293 52 107 443 122 250 372 402 97 20 503 76 543 247 333 284 430 159 55 154 2 16 389 50 115 298 269 9 133 232 5 111 204 278 47 451 6 70 89 305 523 378 44 132 495 541 78 168 160 86 11 82 138 364 61 215 34 257 487 118 65 254 26 224 4 310 143 244 22 148 281 3 337 280 212 421 74 13 291 529 324 171 18 81 19 144 > 40 1 -0.18 11 0.66 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 0.18 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.36 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.17 40 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.2 8 -0.14 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 9 10 hydrophobe 6 17 19 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 8 12 13 15 16 18 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0051CF6A00000001 > 87.361 > 35.522 > 10871710 139 17692808611246595621 11763715 3 18119259590722848695 12422481 6 18264506125435357929 12769317 202 17396965874247357421 13122387 1 17838057000953583576 13402501 40 18048871905612347076 13583140 156 18408042888073803731 14725015 67 17471838222109910616 14840074 17 17908994549478073015 150020 26 18412826871913979728 151778 21 18197787797910025656 15351339 4 17113800904967924657 15815584 197 17913498939037529198 161222 619 18056217795117490393 17921350 177 18273498974945783220 17974551 9 18041562416772305418 20567600 299 17986377906820723456 20600515 1 17829061917737801118 20764821 26 18054210296763945676 21860390 5 17984697818703702638 22113638 7 18200016340655144380 23559900 14 18408316675000675048 238 59 18059557075664667045 3187 122 17968937634222903333 3298306 158 18341601616773831789 392239 28 18116720805410024378 469060 322 17690831685366867539 46939830 39 17607543327982056420 5081480 168 17129052419845006854 508706 21 18261384490958447149 5252454 2 17842282746235183704 5776283 40 17759265251106052756 66674814 147 17907011772993662600 > 596.67 9.55 6.03 1.93 0.75 3.96 0.49 0.48 -1.95 -0.35 0.12 1.33 -0.65 3.32 > 1274.759 > 328.9 > 2 5 10 $$$$