69509341 -OEChem-04262408453D 75 76 0 1 0 0 0 0 0999 V2000 -7.6147 1.7074 0.6527 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 -0.0548 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.4120 -1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 2.0040 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 0.0664 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 2.1576 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 -0.2236 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 2.3362 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 0.3223 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5418 -0.6866 1.5642 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1165 -1.2751 1.7687 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8316 1.5876 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 1.7537 -1.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7299 -2.2042 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 2.3033 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 3.8303 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 0.7424 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -2.7662 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -2.0167 3.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 1.7468 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -3.6517 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 1.3815 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -2.9287 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.5227 -1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6183 -2.0210 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -2.2483 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -3.0675 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -0.3162 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -0.9297 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 0.3601 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4482 0.6501 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.7544 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0400 0.2329 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -0.4361 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 -0.1863 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -1.5258 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -0.4494 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 2.3365 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -3.0384 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -1.6508 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 2.7917 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 1.2850 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 2.8374 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 3.9808 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 4.2742 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 4.4041 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 1.4232 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 1.2546 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 -0.1307 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 -1.9425 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -3.3886 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -2.8954 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -2.3456 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -1.3705 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.0293 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 2.7238 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -4.1846 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -4.4448 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 0.6332 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 0.1577 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -0.0697 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -2.5104 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -2.5051 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -1.7990 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -2.6799 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -2.5232 -3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -4.1213 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -0.9608 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -0.3517 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -1.9537 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.7866 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0867 2.5639 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9363 0.2086 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8271 -0.7023 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3351 -1.3585 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 59 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 3 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > 69509341 > 1 > 4 53 551 422 343 92 262 408 425 344 264 377 151 573 66 381 345 550 329 358 386 392 315 440 353 294 231 30 545 372 75 14 189 119 583 101 247 229 426 330 592 186 10 42 77 270 94 173 136 284 413 293 278 362 207 227 497 453 16 579 9 83 572 187 287 184 371 3 506 54 124 111 347 415 46 325 256 530 486 472 37 11 48 516 55 467 117 379 27 382 578 164 337 257 509 540 50 269 210 462 190 274 394 289 79 468 93 266 58 197 7 150 32 102 206 282 19 309 215 389 219 494 90 217 29 109 341 489 139 40 396 346 33 318 465 480 596 39 234 235 320 175 428 607 476 80 167 302 104 574 28 72 159 549 141 45 399 18 51 146 300 112 179 561 191 43 158 350 98 162 434 64 288 88 430 331 105 1 254 391 556 200 376 31 312 183 38 67 488 478 199 249 544 21 279 144 222 81 339 498 204 460 236 577 12 213 351 263 239 412 63 601 134 145 120 113 388 185 310 125 61 2 265 520 147 218 275 140 49 13 68 70 558 60 244 336 157 171 543 122 59 6 178 401 17 228 283 160 373 205 > 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 > 4.4 > 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings > 34 > 1 > 4 > 1 > 1 > 0 > 1 > 4 > 0424A0DD00000004 > 70.531 > 50.753 > 10674148 151 18342464768647286092 10816530 23 17343208930068071904 11408170 132 10159415355369896563 12128747 34 17530961350685246513 12422481 6 18335690612308400245 12539747 72 17765998685878848740 12717326 69 17823433754566827259 12788726 201 17552910046111179823 13383668 1 18042407001929848603 13726171 33 17981620569447977020 13782708 43 15719378526260827097 13947947 140 15577782186027532491 14040221 8 9871482972549899755 14705955 166 16515952671402067221 14840074 17 18337099129457951918 15064986 96 18342182141686033306 15297060 5 17846212285034752210 15420108 30 18202556302820682951 15475509 35 17095526154419966259 17913733 40 18059027154827266891 1813 80 13190333587166867087 1979834 28 18271240530221805755 20554085 129 17275103933564528311 21421861 104 18261104167222680852 21716022 299 15194181313786308046 21796203 349 17751049537024596304 23559900 14 18127425466609664999 27425 322 17244450786865966132 3178227 256 18040149635321316656 3411729 13 18409456881844072271 394071 54 18342460292684500499 397830 11 18261119561129314035 4093350 32 17988650632226446599 4112364 45 18340485659863680329 445580 8 18340756109701494486 5385378 56 18130802135421191263 5951187 136 15841540890498158875 6609424 69 18054509097459115020 > 669.23 16.62 4.01 2.54 34.14 0.93 0.75 -8.73 10.56 -4.41 -1.82 -1.89 1.72 -0.82 > 1343.473 > 397 > 2 5 10 $$$$