5307805 -OEChem-05072416403D 48 50 0 1 0 0 0 0 0999 V2000 4.4764 1.9505 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -3.2470 0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -0.6905 -0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -2.9597 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 1.3731 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -0.2936 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 0.2664 -0.4195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8461 0.7913 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -0.3662 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -0.9419 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -1.6845 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -2.0761 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -2.4398 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 1.3762 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -1.5550 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -3.9015 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 1.9320 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -1.8280 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 2.9295 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 2.9013 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -0.8340 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 0.5306 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 2.6695 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9287 2.5531 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 3.5443 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 -0.0936 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 1.3048 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.5157 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 -1.3365 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -0.6414 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 0.5520 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 -4.3745 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -4.1347 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -4.3773 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 1.6614 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 3.5867 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 3.4624 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 -1.5039 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -1.2602 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2166 0.3748 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 0.9743 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 3.1226 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 1.8611 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 2.2041 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4086 3.5298 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 3.1241 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 3.5925 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 4.5621 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 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 19 1 0 0 0 0 17 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 5307805 > 1 > 1 104 61 59 130 17 498 345 108 322 417 40 444 420 161 386 58 429 123 456 335 298 486 422 297 360 440 45 402 314 290 78 51 372 116 133 178 127 377 185 378 2 287 301 368 466 94 159 137 67 86 479 245 240 10 482 433 463 296 230 145 170 9 293 141 256 35 313 6 206 122 257 38 326 120 278 113 186 261 150 266 225 361 163 477 382 79 71 407 352 41 37 160 34 24 5 286 228 202 3 89 152 111 142 204 56 349 19 14 60 121 353 432 32 12 69 7 203 131 448 147 154 144 239 194 138 81 199 260 337 4 305 31 462 238 55 64 263 8 384 80 47 57 391 191 30 112 54 39 26 385 29 187 166 11 20 496 23 50 15 > 27 1 -0.28 10 0.06 11 -0.09 12 0.6 13 -0.18 14 -0.04 15 -0.24 16 0.18 17 -0.15 18 0.81 19 -0.15 2 -0.57 20 -0.01 21 0.28 22 0.28 23 0.28 3 -0.43 31 0.27 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.56 6 0.03 7 0.18 8 0.18 9 -0.33 > 7.6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 23 24 25 hydrophobe 5 1 14 17 19 20 rings 5 6 9 11 13 15 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 20 > 0050FD9D00000001 > 36.9038 > 50.832 > 10050765 1 18409730672756031803 100830 2 17914347775268339473 10411042 1 17328863197464743795 10595046 47 18411973689962464071 10917259 69 18269564845438942372 11135609 201 18341339980614409147 12107183 9 18264198115465370890 12293681 160 18060706108170109193 12390115 104 18337963384136044847 12422481 6 17168134637784387484 13073987 5 18334856164323883779 13540713 5 18337934762464350607 13944108 23 17982454789319438073 14251764 75 18411142415952984961 14347332 77 9727637206843580187 14429114 114 18412539890932120505 14739800 52 18271228513219790824 14790565 3 18410575093258307757 14849402 71 18120656829604551387 15475509 35 15864908699849589826 15475509 8 17839470985776429774 17980427 26 18336530651845724150 20691028 202 18339922619985457969 20739085 24 18041567922903970143 21033648 144 18186792574680102655 21304253 335 18334017198138429862 21315764 268 18045498617434973429 21421861 104 17895459342381247506 21774942 28 18059857260231387320 23559900 14 18341326726520348234 23569914 152 17413613661513147908 268830 7 18188758475410851791 270888 7 18410009940409007701 2748736 6 18337098038478853501 2838139 119 18200306740521090124 350125 39 18335417912208214470 4058900 60 18187650227983061338 5104073 3 18040711476329196139 5283173 99 18199471137432886344 6058803 2 18267001934905244751 633830 44 18340763763022389319 636775 72 18052253192411873392 7288768 16 18113338626597203979 7808743 9 18410570717129887801 > 480.16 15.7 5.04 0.9 11.52 0.37 0 -21.68 -0.74 0.48 1.08 -0.17 -0.46 -1.85 > 1021.726 > 269.1 > 2 5 10 $$$$