6254716 -OEChem-04252403433D 60 63 0 0 0 0 0 0 0999 V2000 -2.1312 0.3503 0.2509 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3468 2.6048 0.2693 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2082 -1.0261 -0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 -2.4687 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -2.0927 0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -1.0426 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -0.1466 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 2.1434 0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 0.0197 -0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 0.0490 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -1.4054 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 0.9033 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.2825 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8078 -1.2653 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -2.3190 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -2.2596 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -2.0757 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -2.3873 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -2.1473 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 2.4484 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.0195 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -2.3312 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2495 2.4211 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 2.7782 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9356 -2.2311 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.2953 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 2.7237 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 3.0807 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -0.7630 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 0.6797 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1817 3.0534 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3873 1.4308 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 0.5795 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5942 2.0815 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5735 1.2302 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1874 1.9812 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 0.5963 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 0.3524 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 -1.9531 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5275 -1.7196 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -3.3195 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -1.9808 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -2.5316 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -1.9021 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -2.4312 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 2.1722 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4296 2.8085 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -1.9122 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -0.4228 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0008 -1.9872 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 -2.9227 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6546 -2.7019 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2214 2.7032 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8407 3.3381 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2402 3.2887 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 0.1435 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 1.5171 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9521 0.0179 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0726 2.6661 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0368 1.1531 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 36 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 M END > 6254716 > 1 > 1 17 49 63 64 58 16 29 26 54 18 60 14 59 52 27 41 56 34 25 8 43 57 53 28 65 23 40 47 61 21 44 5 45 35 31 22 42 30 38 6 32 55 13 3 37 50 51 36 46 9 20 39 15 48 11 33 10 19 24 62 4 66 2 7 12 > 51 1 -0.24 10 0.3 11 0.62 12 0.65 13 0.12 14 0.28 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.34 27 -0.15 28 -0.15 29 0.57 3 -0.56 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.42 8 -0.63 9 -0.55 > 10.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 11 12 13 rings 6 16 17 18 19 21 22 rings 6 20 23 24 27 28 31 rings 6 30 32 33 34 35 36 rings > 36 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005F707C00000001 > 145.1106 > 45.684 > 10280341 67 18341038671642820720 10533779 1 18409442562418663940 10625338 131 18411131447165596216 10930396 42 16732706030690521885 11061554 47 18201435909489304784 11181472 205 18407760336331075306 11421887 21 18201164239764889440 11421887 45 18341598327172489144 11578821 258 18411699881038568676 11973864 47 18341607144084934339 12120059 9 13262393367380332467 12125137 17 17895481414603693252 12133447 93 18339938047718625428 12522641 68 18272932748049483518 12539765 74 18342179912893731150 13726171 33 18270407079724452067 14040222 383 18336824281563369586 14394314 77 18335143081198563292 15198563 99 15769787823285698442 15399244 5 18341603816519254570 15685185 35 18412826871998505569 1577012 14 18335700503296628010 15840311 113 18188777137391802302 16989713 51 17416957516591469479 16992752 21 18270958059799678703 16994733 274 18408602561473074194 17686467 74 18337107960733989499 19302320 297 17894918434612108436 20105231 36 12751238147116772391 20609170 114 17604153739834432899 20766409 102 18411702097900628197 21585482 111 18408884015001672564 23576562 1 16199566100122822185 24771293 8 18260832591797123087 3711267 37 18261118495481624004 3918712 181 18411980235524284576 44802255 64 17775568671155321471 4516262 110 18261667065784428175 54039377 194 9151169857776501208 5776283 40 18343018895846604712 5937810 71 18202571657006700625 6201320 82 18271541809894586064 6289498 60 18114178614926943140 636775 72 18409167727028129016 6673363 416 18201439212039092889 6698420 124 18040437685998966210 9980921 7 18260263037070594277 > 699.02 38.72 4.23 1.2 71.52 1.26 0.1 37.09 -2.46 -5.3 0.03 0.65 0.22 -2.12 > 1503.11 > 388.9 > 2 5 10 $$$$