70236842 -OEChem-04262412463D 59 62 0 0 0 0 0 0 0999 V2000 0.9012 -3.2736 1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 2.6170 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -2.9447 -0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 -5.7481 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 0.7601 1.5113 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 1.4946 -2.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 2.4248 -0.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -3.6304 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -4.9863 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -1.5145 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -5.1126 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -3.6944 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -0.8918 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 0.4884 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -0.7572 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 0.6231 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 1.2458 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 1.1347 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 1.6180 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.4127 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 1.2697 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 2.2366 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 2.3720 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6027 1.8886 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 1.4131 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 1.3316 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 3.0341 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 0.1494 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 2.4311 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 0.1038 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 1.2582 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4974 1.2464 -2.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -3.7550 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -3.0093 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -5.5132 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 -4.8787 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -5.0918 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -5.6906 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -6.6936 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -1.4591 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -1.2268 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 2.3218 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 0.8994 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 2.6159 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2051 1.9897 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -0.2092 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.9243 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 2.4570 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 1.8538 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 1.0521 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2897 4.1149 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8697 2.8455 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0798 2.6523 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -0.7408 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 3.3816 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -0.8126 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 0.5073 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 2.2248 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 1.0033 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 29 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 70236842 > 1 > 2 110 27 77 70 87 88 57 62 111 23 133 135 131 124 49 91 92 106 129 42 101 94 45 98 39 90 136 66 132 59 120 35 99 24 71 118 123 64 125 30 20 126 54 134 82 89 73 52 41 114 128 56 63 46 122 69 100 61 97 112 13 130 28 80 116 47 67 31 108 96 51 17 58 55 37 79 1 117 34 115 32 36 38 76 10 26 121 12 78 43 81 83 86 8 104 105 119 60 75 14 127 95 40 65 44 33 53 102 25 29 15 103 16 85 21 68 22 93 7 19 50 113 74 72 11 48 107 4 9 109 18 5 84 6 3 > 43 1 -0.57 10 0.12 11 0.33 12 0.57 13 -0.15 15 -0.15 16 0.09 17 -0.15 19 0.1 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.44 26 -0.14 27 0.14 28 -0.15 29 0.16 3 -0.48 30 -0.15 31 0.17 32 0.14 39 0.36 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 49 0.4 5 -0.73 50 0.4 54 0.15 55 0.15 56 0.15 6 -0.9 7 -0.62 8 0.3 9 0.27 > 7 > 12 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 10 13 14 15 16 17 rings 6 18 19 21 22 23 24 rings 6 3 4 8 9 11 12 rings 6 7 26 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042FBAAA00000002 > 113.7954 > 60.897 > 102385 1 17907856563006661520 10369192 42 18187368709998895989 10940486 97 18263368164791382148 11445158 3 17828741977140274614 11991303 11 18336267932821616543 12516196 113 9079110072894321857 12597179 24 18273498965928710470 12643181 29 18343023298994534676 12788726 201 17903898299592450682 13008946 113 17978803302672026313 13540713 4 17772746320060439448 1361 87 17772779215499354468 13690498 29 17979926226561476526 13757389 114 18335991972593639188 13782708 43 12390922680641877733 13911987 19 18409159992209351749 14117953 113 18339361843596107958 14150023 79 18339921516146356923 14790565 3 18411979135315850449 14856354 85 16878231973013493000 15183329 4 18272092677983723048 15188451 53 12535348974547042964 15230672 131 18409172104639475542 15361156 5 17905898329061098902 15392192 104 18334580102050478033 15664445 248 17554618287812179343 15927050 60 18343014498069371551 16090146 7 18341631311966759096 16993427 108 10591762026270256940 19301679 30 8934735408411330248 19958102 18 18267287897631188742 20505436 4 17894914044806722792 21033648 29 18341317985481049993 21120745 212 17542794556499781237 21307412 95 18059592286597629948 22440779 20 17174080985878167442 22849339 104 18340771558677557926 23559900 14 18130787923665390944 24771750 20 18265335014757078175 249057 3 18334579023944776460 3411729 13 18116430345814709361 38570 142 18131350774512277809 38695281 34 18410571756211260795 4058900 60 18339931389975802417 44062 13 18198630020017637662 5265222 85 18264778825224358384 5385378 56 18267864982886646065 563151 40 18343015610665900255 59755656 520 18059586814450397337 613672 6 9150889533355874825 6376802 90 18054780943715558480 6669772 16 18271247118701917726 6698420 124 18059872674272732593 6898599 12 18264774448911257404 9658208 31 18271514403422784440 > 621.9 16.57 6.49 1.58 11.35 14.99 0.45 -23.64 6.3 -3.77 1.08 1.03 -0.57 -0.7 > 1349.87 > 338.8 > 2 5 10 $$$$