35736 -OEChem-10091916383D 46 46 0 1 0 0 0 0 0999 V2000 2.0592 0.1734 -0.7491 P 0 0 1 0 0 0 0 0 0 0 0 0 0.4731 0.2855 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -1.3003 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 1.2321 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -0.5315 0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -1.1042 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 0.0811 0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -0.1902 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 1.1252 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -0.9626 2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 1.2822 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 1.0313 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -2.4296 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 -1.8915 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 2.5539 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 2.0604 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -0.2935 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 3.5829 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 3.3362 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 -1.9626 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -2.4227 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -3.6555 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 -0.8136 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 0.7911 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 1.6653 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 0.9403 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 1.7845 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -1.1885 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -0.3914 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.9136 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -2.5629 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.2765 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 -2.4847 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 2.7898 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 1.9044 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 4.5770 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 4.1385 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 -1.3538 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 -1.5590 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 -2.9920 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -2.4880 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -3.4262 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -1.7664 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 -3.8161 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -3.5269 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -4.5471 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 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 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 35736 > 1 > 1 225 25 19 146 32 55 603 490 242 396 191 104 17 186 487 563 584 39 587 177 610 40 387 213 303 105 424 206 437 121 306 349 497 356 5 408 67 353 316 462 506 293 162 235 317 160 63 145 626 582 42 311 606 517 559 151 562 425 156 140 432 464 331 173 116 326 103 287 13 138 629 413 299 404 81 270 636 38 97 54 171 275 444 77 370 381 502 571 448 208 581 26 130 407 276 611 182 479 420 232 536 430 234 204 343 501 588 14 56 114 142 66 82 149 567 113 450 100 86 34 426 569 216 383 241 228 332 95 183 45 164 319 341 220 107 80 31 9 53 295 188 132 318 2 545 514 99 141 359 172 29 70 442 583 445 180 33 322 290 179 566 43 61 230 10 410 363 98 310 347 131 572 28 373 46 147 72 48 3 286 16 352 511 590 30 360 6 11 509 7 544 126 598 22 238 74 589 49 436 36 195 144 120 505 84 329 90 214 139 340 632 12 291 167 395 27 253 223 578 300 83 124 4 305 193 221 68 380 327 355 312 73 175 119 92 178 109 > 22 1 1.51 11 0.08 12 0.09 13 0.28 14 0.28 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 -0.35 24 0.36 3 -0.55 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.7 5 -0.43 6 -0.57 7 -0.9 8 0.27 > 9 > 5 1 4 acceptor 1 6 acceptor 3 14 20 21 hydrophobe 3 8 9 10 hydrophobe 6 11 12 15 16 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00008B9800000001 > 35.2233 > 25.372 > 10366900 7 18057586712452548392 10906281 52 18411974772020013549 11578080 2 17703232814696344977 12549972 3 17771903822937321634 12553582 1 18339650065312306519 12633257 1 18118694442173017131 12788726 201 18261126191925679825 12824470 246 17603578651569897481 13140716 1 17909833472207017247 14178342 30 18262797337651005594 14223421 5 18200867358275608084 14787075 74 17538577903753735156 15295992 7 17271445699491780793 15420108 30 17623295287373693545 15422964 175 18411147939206990351 15475509 35 17315928947050541787 20600515 1 17823118073684067797 20645477 70 17976265961000599423 21069387 34 16443339879805353848 21421861 104 18115606948928543705 21524375 3 17405995050855007237 23557571 272 18338793420894164816 23558518 356 18051686651411339085 23559900 14 18267309737830104340 2748010 2 18200319805684959061 392239 28 18046045323753607672 469060 322 17771029930094185726 58807428 26 17689432685812447217 633830 44 14548447111654367352 81228 2 18338795590101036765 9709674 26 18127119775899736214 9981440 41 17483915412495308176 > 422.27 7.39 4.29 1.97 0.1 0.65 0.78 -3.55 4.51 -1.9 -0.7 2.08 -1.32 1.86 > 831.601 > 254.1 > 2 5 10 $$$$