16445987 -OEChem-04232406423D 54 57 0 0 0 0 0 0 0999 V2000 -5.0630 1.2064 -0.6794 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7342 -0.2218 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 2.5223 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 0.7626 -2.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -0.7789 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 1.1126 1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.0316 0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.9725 1.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 1.1032 0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.8643 0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9687 -0.8470 -0.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 1.1061 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 0.0765 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 0.2347 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -0.2994 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -0.4127 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 0.9458 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -0.4753 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 0.2156 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 1.9166 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6989 -1.2604 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.1355 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 1.8364 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 0.0438 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 0.2960 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 -1.2550 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9241 -1.4608 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3335 -1.0562 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0366 -0.1619 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 -1.6094 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2816 -1.7749 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0890 -2.2331 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7336 -1.5356 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -1.1549 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 0.0872 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 1.5665 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 -0.4299 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 2.6122 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 1.3589 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -0.5778 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.4725 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 1.5086 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -1.7056 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7979 0.2585 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5964 -2.3277 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 -2.1854 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2933 -0.9725 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 -2.5724 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8365 -3.2952 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9377 -2.1433 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4185 -1.8816 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7985 -2.6203 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 -1.0716 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0535 -1.2955 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 39 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 42 1 0 0 0 0 11 27 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 27 1 0 0 0 0 21 31 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 16445987 > 1 > 1 54 73 76 4 46 30 59 31 40 55 39 61 13 16 75 18 6 38 10 64 20 2 62 44 37 22 79 43 7 29 65 17 77 34 5 8 47 63 33 28 69 48 42 3 58 66 14 41 9 57 24 52 19 26 15 11 74 71 51 21 23 72 67 32 53 78 27 36 25 68 70 12 35 45 60 49 56 50 > 45 1 1.45 10 -0.55 11 -0.41 12 -0.01 13 0.1 14 0.11 15 0.01 16 -0.15 17 0.12 18 0.29 19 -0.15 2 -0.02 20 -0.15 21 -0.18 22 -0.15 23 -0.15 24 0.62 25 0.54 26 -0.15 27 0.11 28 -0.14 29 -0.14 3 -0.65 30 -0.15 31 0.18 32 0.18 33 0.14 34 0.15 35 0.42 36 0.4 37 0.15 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.7 8 -0.5 9 -0.5 > 6.4 > 13 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 2 11 18 21 27 rings 5 8 9 13 14 16 rings 6 12 17 19 20 22 23 rings 6 15 25 26 28 29 30 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 279 > 00FAF22300000001 > 96.2072 > 67.654 > 10100884 174 16055168394680289271 10162869 55 16370727041776527014 10533779 47 17131844140129756478 106641 1 17275387634025238675 11181472 205 10015600401516839774 11315181 36 12973611006353313141 11456790 92 15841551885836054010 11463208 3 18410578366646892894 11534866 41 18335981983761023890 11607047 141 11311788229439343740 11672396 167 12469177058121745056 12013929 94 18259707808946079218 12082328 90 18334573499788763269 12089408 11 16226042267279238892 12522641 33 14345789435599692529 12539745 222 18410856539120495481 12664476 115 13183020705756751731 13530399 1 12823003258256269562 13553643 46 12247678257829149074 14150022 121 16200161954543210225 14202775 3 18338239263752531446 14344974 52 8286193938893445435 15065858 18 18335695048645691181 15247644 1 18260831505424773979 15347590 135 16988571177781259531 15419008 145 15769503053916220483 15461852 350 16877941629250763917 15510794 2 18343019969667114061 155225 1 10807941457995253763 15554971 5 14851598844121521516 15604295 49 10303801073781143442 15706992 2 12679189345124552075 16728433 110 18341891918504376088 1754911 235 13623531264078902626 17686467 74 18187643630449655572 1818759 1 18410575084731858654 18335252 98 18272371957904526318 19611394 137 18342460378325500937 20105231 36 18272091578777836350 20982279 24 18270979955078781686 21095086 128 17967813830397173262 21267235 1 18202001019215014124 21772524 286 14332863560188380635 21781055 127 15123243156177431408 21792961 116 18271802394419153877 21927370 108 18343025480290341185 232437 2 18411138022475611334 23576562 1 11747519279414020907 2851757 41 17969511580042482163 306946 40 8646768868290499310 3092352 35 18259987060348366958 3178227 256 17489587879024683788 335352 9 14056721240456948748 335507 130 18060418015076257980 3383291 50 18410013260519233883 3633792 109 11891330937497184132 4073 2 18271518780944206070 4093350 32 12895080587431259764 4339292 15 18186799206420895575 45377200 153 18040439918579996490 54039377 194 18333733537735593151 5719381 82 18040439919544924939 57676310 188 16950561052277209931 58083652 198 16343690024816533313 59521270 166 17240476984993183223 59521506 201 15264002472368819635 59682541 35 18131349734918832025 636775 8 18186805790336650243 6691757 9 16805897212431502601 9663363 56 18341891897540554101 > 628.72 39.91 1.91 1.45 10.99 0.03 -0.21 26.45 -4.6 -3.54 -0.4 -0.5 0.17 3.72 > 1355.469 > 346.4 > 2 5 10 $$$$