4483669 -OEChem-05072421343D 45 47 0 0 0 0 0 0 0999 V2000 -3.4098 -0.7360 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 0.9707 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -1.9628 -1.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -1.0582 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -1.6735 -0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -1.3717 1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -0.5633 0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 1.9428 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 0.0110 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6143 1.2982 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 1.6214 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 0.3322 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.6556 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.5989 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4548 2.9762 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -1.4479 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -2.4582 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -0.6632 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 -0.9973 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -2.3831 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -0.5879 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 0.4942 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 1.1529 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.6731 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 2.0352 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 1.5555 -2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 -0.4534 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1086 2.2365 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4468 1.5391 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 2.1137 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 -0.1590 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 0.4169 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.1920 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 0.0169 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 3.7302 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 3.5051 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2764 2.5069 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -3.0577 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 0.1435 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -2.3197 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 0.1458 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 2.5726 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 1.7101 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 2.9229 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 1.5248 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 45 1 0 0 0 0 3 19 2 0 0 0 0 4 27 2 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 4483669 > 1 > 1 587 516 244 213 20 590 64 395 7 248 17 381 330 110 584 62 448 107 454 5 483 332 430 104 197 126 336 274 299 277 239 478 2 441 13 337 562 180 308 199 134 536 58 47 11 196 190 135 450 538 289 53 114 361 156 72 434 14 340 461 482 147 219 21 160 257 116 4 420 379 563 547 19 71 315 77 139 511 79 515 444 10 342 86 184 309 232 98 367 44 50 41 24 318 146 105 182 171 276 150 25 51 240 588 109 39 216 152 372 26 132 128 185 347 42 49 207 168 149 176 166 106 > 42 1 -0.13 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 0.14 16 0.18 17 -0.15 18 -0.15 19 0.63 2 -0.53 20 -0.15 21 -0.15 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.69 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.52 6 -0.18 7 -0.21 8 -0.14 9 0.09 > 7 > 7 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 6 14 16 17 18 20 21 rings 6 22 23 24 25 26 28 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00446A5500000001 > 86.9631 > 35.522 > 10 15 15936410056709379702 10454371 7 17132120113369386297 10533779 47 15936400097477131168 10554248 39 18270104721862848494 10906281 52 18409172099584866099 11386260 185 15697987565975657336 11456790 92 16443331080219704688 11475781 23 17703789236979951206 11973863 73 9727638337242795669 12035758 1 15068342332187538646 12539765 74 18341899550054840479 13627175 4 9799397950434204869 13668630 136 13254788049988377119 13782708 43 11167943545627446243 14251757 52 18408605855174718092 14394314 77 18261396684413292677 14849402 71 17968101979452745877 14918687 75 10015589381707412004 14931854 50 16845571972975508267 15183329 4 18201720669134496336 15198563 99 16343716403877963824 15326921 28 12253555088331219495 15554971 5 18337096930329707859 1577012 14 18409164424161537126 15840311 113 18114465569664251775 16993427 108 9367073220327430068 16994733 274 18408319999336699289 1754908 1 15068625980966554833 1768 124 9079127652649105800 20526848 3 18408604768447791471 21298829 104 18334860558492094380 21521239 73 13398631649733206718 21637258 2 10592049042044532998 21781055 127 18408037421771796570 21987483 16 10666103392474911453 22002106 203 12103301352696763092 23081809 10 18411407427882628907 23576562 1 17559659832509825677 25025965 108 11963687651124809545 255183 313 15357698613037076371 328310 630 18333730230378647191 3711267 37 18412270553079437801 3918712 181 18272366464567995728 397830 11 16443355302895894115 406291 66 9367345920765569493 4073 2 18409449172806031195 4169191 19 18333728014397146621 4173938 188 17023189358307917923 4403749 210 17894916235725840627 445580 37 17989489619717282851 474113 269 9151175312469467281 5718773 13 8934995967376304631 57303763 39 11314316049510808824 5911458 16 18408328782608564469 5937810 71 17274830142907050089 59682541 52 15051735296346367802 6328613 192 18413387631665876801 9689198 14 18334585641423788791 9953998 17 15502375630527930681 9962374 69 10231758895081505672 > 537.81 28.61 2.8 1.61 10.44 0.3 0.19 28 1.18 1.15 0.37 -1.58 0.4 -3.92 > 1170.198 > 290.9 > 2 5 10 $$$$