50938265 -OEChem-05082415513D 68 71 0 0 0 0 0 0 0999 V2000 0.7271 1.2567 -2.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 3.6103 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -1.0682 1.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 1.8438 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -3.5488 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.4685 -1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 2.4675 -0.7391 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 0.6120 1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 0.6082 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 1.6843 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -0.6728 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 1.3871 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 3.4571 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 2.6767 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -1.9421 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -0.3140 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 2.9455 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 1.8398 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.1606 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 0.9162 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.5527 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 2.8635 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -2.0315 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -3.0331 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 1.9953 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 2.0776 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 2.3883 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -3.2118 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -4.2133 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -4.3027 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 1.4990 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 0.0152 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6370 -1.3088 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -5.5652 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 -2.3599 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 -0.8523 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 -4.5802 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.7531 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -0.4943 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 3.7064 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 4.3923 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -1.1479 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 2.6756 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 1.0976 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 2.6224 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 3.1647 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -1.1971 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -2.9942 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.8141 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 2.3275 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -3.2688 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -5.0580 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1731 0.7173 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 -0.1291 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 -1.1544 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6131 -1.6932 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 0.3062 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -5.5575 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -5.6880 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -6.4396 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -2.0114 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 -2.5690 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3891 0.0813 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -0.9066 3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 -1.6676 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -5.4654 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -4.8370 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 -4.2743 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 36 1 0 0 0 0 4 31 2 0 0 0 0 5 35 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 57 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 35 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 50938265 > 1.2 > 1 57 72 5 33 20 37 42 68 61 77 48 12 73 71 56 63 36 6 41 76 32 64 59 44 66 49 52 55 75 40 51 22 62 18 43 4 67 79 31 54 53 47 7 13 58 69 50 74 3 35 23 14 26 19 46 78 65 27 34 45 38 70 21 16 24 2 25 30 28 17 9 60 39 11 15 10 8 29 > 48 1 -0.57 10 0.09 11 0.44 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.14 31 0.54 32 0.3 34 0.14 35 0.28 36 0.28 37 0.28 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 57 0.37 6 -0.48 7 -0.42 8 -0.73 9 0.12 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 15 23 24 28 29 30 rings 6 17 21 22 25 26 27 rings 6 6 7 9 10 12 14 rings 6 9 10 16 18 19 20 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0309419900000001 > 108.3168 > 50.774 > 10439779 11 17548698934020644295 10794284 68 17686066393994555732 11443803 9 17824007665598178156 12422481 6 18342178912138970155 13561361 72 18410580625635491235 14020679 6 17056917963668474776 15399243 27 17969517063802907851 15444296 8 16298935455673044511 17909252 39 17978520736446009402 19611394 137 17403167107133678570 20764821 26 18118992366963869079 21133410 58 17759514866205213439 22956985 138 17689991238135880534 23572383 38 18336264531856325597 24941158 1 16413822347770448711 392239 28 17774989189914597936 4353968 344 10882229879890774768 437795 96 18409164381987337143 44426695 316 17341280381677197843 50080093 196 18054229006211693383 50150288 127 15614611753875829379 50742298 180 17970916798108557067 59444896 2 17390236163454306900 6176135 31 18339936995382987835 86090 222 18340498776224141403 > 717.15 14.76 6.91 2.3 14.85 8.67 0.16 4.91 12.48 3.29 -1.14 -2.37 -0.27 3.33 > 1541.227 > 394.3 > 2 5 10 $$$$