5213 -OEChem-04242416063D 57 61 0 1 0 0 0 0 0999 V2000 2.0982 0.1314 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -2.7146 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -0.4419 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 0.3347 -2.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -3.8294 -0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 1.0337 -2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 1.5543 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 2.2283 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 0.4864 3.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7198 2.7964 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 -0.6576 0.8166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3859 -1.8702 -0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7229 0.0351 -0.3278 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3916 -0.6853 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -0.1962 -1.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9956 -0.6294 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -2.0095 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 0.2657 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 0.0365 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 -2.7417 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -2.0698 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 0.5265 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -2.7336 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4462 0.5562 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 0.0555 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 0.8319 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 0.5498 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 1.0530 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 0.0201 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 1.6827 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 1.4004 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8258 0.5116 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4371 1.0312 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 1.9669 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 1.4909 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -1.0035 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -1.5680 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 1.1107 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 -1.2554 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 1.1145 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -3.1587 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -2.1991 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -2.6505 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 -3.8115 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 0.6241 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 0.1155 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.3814 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 0.1013 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 1.6132 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4537 1.4132 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -3.4654 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2945 1.8417 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3876 0.8650 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 2.8755 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 2.0572 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 0.5170 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2982 1.3568 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 5213 > 1 > 2 388 413 116 289 327 206 249 553 27 576 832 191 93 99 1 554 624 807 131 393 12 607 225 387 475 466 265 276 232 16 357 733 7 66 80 199 90 398 374 538 33 636 791 59 318 5 432 168 24 189 298 25 105 156 175 728 38 806 323 202 701 600 685 149 226 301 136 463 419 173 407 112 20 159 32 739 258 238 287 584 449 154 638 217 46 386 349 422 35 834 36 541 563 377 148 731 270 691 450 436 153 328 640 794 263 529 325 844 518 108 230 720 734 262 52 166 174 819 41 330 344 37 74 8 778 117 128 125 42 336 435 167 22 489 100 98 87 179 260 642 54 412 363 756 214 92 586 360 31 81 95 61 227 569 150 495 89 437 53 29 211 440 313 101 836 194 163 137 371 724 44 111 309 110 658 580 30 130 140 18 851 104 597 205 411 682 51 127 709 14 97 45 304 165 94 415 82 160 47 283 6 565 208 455 55 133 522 506 513 79 224 123 769 429 11 102 107 15 542 57 155 259 75 512 62 245 721 28 567 547 39 531 9 152 502 43 723 848 58 295 420 749 212 109 13 673 210 757 609 121 19 78 617 809 17 96 516 240 637 464 10 69 246 474 358 743 414 > 48 1 -0.36 10 -0.53 11 0.42 12 0.28 13 0.42 14 -0.14 15 0.34 16 0.08 17 0.08 18 -0.14 19 -0.15 2 -0.36 20 0.28 21 -0.15 22 0.42 23 -0.15 24 0.09 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 4 -0.68 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.4 52 0.45 53 0.45 54 0.45 6 -0.57 7 -0.53 8 -0.36 9 -0.53 > 5.4 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 2 11 12 16 17 rings 6 14 16 17 19 21 23 rings 6 18 26 27 30 31 34 rings 6 24 25 28 29 32 33 rings 6 3 13 15 22 24 25 rings > 35 > 0 > 4 > 0 > 0 > 0 > 1 > 117 > 0000145D00000002 > 117.2913 > 86.363 > 10 15 17676488362850686641 10319926 262 16443621290473820423 10554248 39 18059284366605522630 10906281 52 17775569736523020047 11146346 171 17530977852298036954 11273773 42 17775283889200777089 11411753 29 17896606085358455294 1200032 147 18410578401238142938 12013929 112 15625401038183878649 12098696 120 18260833705285766652 12236239 1 17417801808941226527 13383665 225 18042702765408451366 13726171 33 17973733760184409056 14118638 360 18200300134867411079 14294032 229 18190468340430271566 14840074 17 18131630063429704285 14849402 71 18130788997185311865 15081414 286 18410572877514333492 15183329 4 15626229013156476157 15188451 53 13695584472991852563 15276724 80 18060417971974078177 15326921 28 15070565404104283469 15392192 104 18261969534577158259 15519825 34 14851607729960717449 15530120 55 15337694188570702320 15685185 35 18129662048911017928 1577012 14 17418094296102957387 20105231 36 15697996384450799143 21033648 29 17895470324597026047 21033650 10 15482401897280676435 21315764 119 15195573411386409124 21344244 78 12324237287658676502 21814621 53 17096634418705515353 23081809 10 17489297565037231855 23522609 53 17418101996720960545 23576562 1 16558172930884099089 249057 25 17202765882383910083 25269216 80 16558462102267442485 3504750 166 13046485533061306347 3610482 184 17489584580463563703 38570 142 17704080594312478035 394071 54 18412543223747308968 397830 11 16370719331576910104 3986486 107 17346610707454934400 4073 2 18409445912350749723 4093350 32 17703799093834931166 4112364 45 17896330275607301340 4403749 210 18187081776751683115 44317340 157 18411702063182291502 49967989 163 16557884867421756053 50009960 94 10661896614086570796 504579 68 17346877840638505820 504843 32 18340481274745009703 5080951 261 16588295117326785763 5104073 3 16878493528100585657 5109719 28 17967538981869386480 513532 50 15554152754166899274 5364581 5 17385729153179414357 5758199 1 18201441389471357363 58083652 198 18269830931141032737 59682541 52 16702031863983083836 6201320 82 17058106394432526617 6608658 132 16988848250711755417 9953998 17 16443058388445631845 9961470 85 17770771613682363208 9962374 69 18269540664256601374 > 661.59 24.52 2.8 2.25 5.82 2.24 -0.23 -19.22 3.55 -6.34 -0.21 2.46 -1.21 -0.02 > 1473.353 > 349.5 > 2 5 10 $$$$