70332686 -OEChem-05082400083D 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 0 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 > 70332686 > 1 > 4 54 409 119 240 254 3 222 413 533 578 339 312 372 258 449 350 385 473 92 182 485 539 345 42 363 551 368 257 408 90 322 334 124 337 488 553 570 223 427 528 287 336 9 81 384 354 32 169 126 39 550 220 73 16 397 187 556 264 272 10 179 319 386 249 44 480 500 71 75 278 458 110 286 14 181 338 33 184 47 380 370 451 56 55 11 373 471 402 330 29 404 481 202 545 250 560 116 263 77 34 210 575 19 51 226 497 491 148 185 268 282 26 446 173 260 91 214 59 453 465 377 144 303 524 31 206 140 35 309 138 7 452 100 108 212 102 415 46 41 314 193 88 52 227 171 537 163 532 333 157 18 276 149 569 78 244 281 280 509 156 186 106 175 70 531 294 1 332 96 159 64 379 196 111 421 30 86 387 474 343 142 306 247 99 45 417 66 296 79 255 463 178 40 555 273 12 242 216 27 367 120 208 482 230 103 489 228 125 195 304 344 22 259 180 143 13 401 134 581 145 323 139 200 2 62 341 112 67 376 237 269 50 68 527 329 213 61 122 167 6 60 174 221 389 17 109 158 277 364 201 > 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 > 2 > 0 > 0 > 1 > 4 > 0431310E00000004 > 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 $$$$