49839932 -OEChem-04262418353D 72 77 0 0 0 0 0 0 0999 V2000 7.2769 -0.5708 -1.6471 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 -1.4200 2.8000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 -0.5522 3.2875 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 -1.8953 1.5949 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 3.9722 -1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6732 -2.6668 -0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 -0.6174 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1171 -2.1890 -1.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 -1.7984 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 1.0488 -0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 2.1443 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1385 -3.7680 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 -5.0985 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 -4.9806 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 -0.2951 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 -1.2575 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8984 -1.5507 -2.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9662 -2.5123 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 0.5814 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -1.7868 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 -3.3868 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 0.9812 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7388 -4.0144 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 0.2893 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 2.0609 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -0.7725 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -0.0030 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 0.6773 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 2.4491 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 1.7573 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -0.8710 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 -0.4261 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 1.3353 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 0.6548 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 2.4619 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 3.1932 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 3.3759 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 2.2897 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 3.7202 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 4.6342 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 4.8063 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 -3.3882 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 -5.5961 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -5.2626 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9275 -5.0662 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 -5.4005 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1533 -2.5652 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 0.4614 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 0.1111 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -1.5565 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4733 -0.5590 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 -2.2477 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 -1.2558 -3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8985 -2.9025 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1888 -3.2735 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 1.4153 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 0.4288 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6337 -4.1300 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5684 -3.1097 -3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0731 -4.7608 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5377 -3.2710 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6250 -4.5386 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 2.6090 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.1433 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 3.2936 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.9825 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 0.9436 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.6071 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.2902 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 3.8751 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 5.4947 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 5.7864 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 36 2 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 20 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 33 2 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 67 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > 49839932 > 1.2 > 1 72 115 93 117 121 109 75 38 65 57 99 33 66 19 87 73 23 97 96 28 126 31 85 64 24 116 86 39 76 84 118 21 92 50 106 119 47 40 55 127 42 101 18 102 122 71 125 4 74 79 53 111 60 16 9 123 103 45 26 104 80 89 88 25 63 112 10 94 78 36 3 70 83 49 95 13 8 52 51 32 54 69 124 20 108 7 12 58 11 114 105 15 120 56 90 35 61 68 107 62 22 43 6 67 59 110 29 77 14 5 37 113 81 17 46 98 2 91 100 82 30 44 27 41 34 48 > 55 1 -0.08 10 -0.57 11 -0.55 12 0.07 13 -0.2 14 -0.2 15 0.27 16 0.27 17 0.27 18 0.27 19 0.41 2 -0.34 20 0.46 21 0.27 22 -0.14 24 -0.14 25 -0.15 26 0.23 27 0.3 28 -0.15 29 -0.15 3 -0.34 30 0.12 31 1.16 32 -0.15 33 0.31 34 -0.15 36 0.54 37 0.09 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 47 0.4 5 -0.57 6 -0.65 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 8 -0.81 9 -0.57 > 11.8 > 12 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 donor 1 7 cation 1 8 cation 3 6 9 20 cation 5 1 9 20 26 27 rings 6 10 26 27 32 33 34 rings 6 22 24 25 28 29 30 rings 6 35 37 38 39 40 41 rings 6 7 8 15 16 17 18 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F87F3C00000001 > 108.4676 > 60.99 > 11409948 41 18122331635612289229 11578821 258 9077955573591955214 117089 54 18262529074721873378 12061779 8 11097862912688814696 12124843 1 17749393629220263132 12539765 74 11314303936880250968 12559415 36 12108339267187110999 13165053 103 18410017667846600939 1361 87 17313683636289037936 13782708 43 18271524299397329033 13974486 7 18338227164739994286 14931854 50 17313107423866703880 15152005 1 18340202995466294294 16067689 68 17846224332802508977 16994733 274 12107781921949413797 19301676 85 18261956357501650947 19841028 212 18270396226083261573 19958102 18 17604420912438366465 2026 5 18411700954606000922 20982279 24 17749689466994906275 21057603 238 17095529535092517627 21772523 7 14708935063731251118 21867126 195 18341049619820549598 22002106 203 18411128127018914434 23559900 14 17897165930452136817 23569943 247 18343023320406347251 25025965 108 18340197476048417458 25242607 90 18341045217219874416 25269216 80 13768220449407936897 255183 451 18334580127498924396 2747138 104 13972863769930829233 3504750 166 18343023290363356961 3711267 37 11603080761978638375 406291 66 18342736338542844487 4874694 18 17899407872672228065 6201320 82 9871165295051523650 6204607 403 7925638825944162191 636783 213 18343297102142784535 9555976 147 17560253435703244825 9962374 69 18341612667956663036 > 790.03 34.26 7.06 2.02 4.13 1.39 -0.77 61.85 11.35 11.18 3.38 -4.43 1.29 -4.25 > 1709.011 > 438.7 > 2 5 10 $$$$