56276946 -OEChem-04252400263D 67 70 0 0 0 0 0 0 0999 V2000 3.0681 0.6356 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 -3.1154 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 4.2651 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -0.6872 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -1.9940 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -0.8359 -0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -2.2065 1.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -1.6224 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -0.3232 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.6872 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -1.4836 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -0.1475 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.5687 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -2.6814 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 0.0924 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -0.2406 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -2.9136 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 0.4907 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -2.0206 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -4.0721 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 1.7516 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6738 -0.0939 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 -4.2988 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -3.3438 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5335 0.4530 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3352 2.4279 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 0.5823 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1176 1.8432 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 1.2393 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 0.9477 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 2.5203 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 2.2287 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 3.0151 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8604 5.2343 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 6.6089 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -1.3416 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.6061 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 0.0109 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 0.5302 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.7197 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -2.4306 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -2.3237 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -1.1678 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -1.6586 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -0.2589 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.2138 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 1.1824 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -1.3223 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 0.0193 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -4.8039 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 2.2183 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4253 -1.0749 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -0.9974 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 -5.1944 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 -3.4731 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5924 3.4099 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 0.1274 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9843 2.3698 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 0.8628 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 0.3602 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 3.0889 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 2.6102 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 5.0632 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 5.1980 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5400 6.8337 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 6.6566 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 7.3799 -0.6671 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 33 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 6 53 1 0 0 0 0 7 19 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 56276946 > 1.2 > 1 94 11 69 40 74 101 79 107 85 86 99 54 9 65 42 91 15 100 83 27 88 21 45 57 75 5 34 23 61 97 66 98 104 55 36 105 92 4 62 103 84 60 77 76 56 29 89 31 43 106 13 14 64 35 30 108 25 109 80 26 8 90 28 12 53 87 17 37 93 70 59 50 102 19 38 96 33 22 67 7 18 95 16 63 58 49 20 2 52 73 72 48 3 81 10 68 71 82 32 6 44 51 110 78 41 39 24 46 47 > 46 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.06 14 0.54 16 0.14 17 0.09 18 -0.14 19 0.41 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.66 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.3 9 0.3 > 12.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 18 21 22 26 27 28 rings 6 25 29 30 31 32 33 rings 6 4 5 8 9 10 11 rings 6 7 17 19 20 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 035AB7D200000001 > 113.0288 > 50.748 > 10675989 125 17547015126900144945 11103572 155 18333727993197331298 11181472 205 18261114059624341484 11456790 92 18337100281733196496 12082328 90 18260826051374911602 12664476 115 18272372022365809987 13782708 43 8862937265342738590 15021287 119 16298387998015176342 15328684 2 17822555176072354624 15419008 91 17703778268145336832 15439362 3 18050008796825634119 15444296 121 18334857233728548853 15554971 5 17749665303572181878 16994733 274 18335699473474700520 21057603 293 18194693562306286161 21133410 221 18058719320998529849 21772524 286 18408327679113692908 21792965 68 18407757024119798205 23516275 100 18048594811999151357 23522609 53 17459493159525453630 249057 25 17531820185067211334 3525247 18 17904195923668365092 4144715 1 18335151924557162094 4169191 19 16486982834303472314 44802255 64 17632574972160091519 4938544 92 18333732433486295487 5265222 85 18266178332113622953 636775 72 18412543197708707308 9896288 288 18333737939940863675 > 682.75 29.39 6.9 1.52 91.85 8.2 -0.19 30.8 6.47 -23.28 1.01 -0.97 -1.11 1.84 > 1449.523 > 377 > 2 5 10 $$$$