44495183 -OEChem-04252410423D 81 85 0 1 0 0 0 0 0999 V2000 0.4438 0.8628 -1.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 4.5214 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 4.2633 2.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -1.5122 -6.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 3.5366 -1.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -0.8326 0.5155 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2843 -0.7809 -4.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -5.8126 -4.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 1.2976 -0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7893 0.3105 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6596 2.6938 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 -1.0288 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 4.3099 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7622 0.7616 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 3.6981 -2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 1.4246 -3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 2.8155 -3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 3.9620 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.0516 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 5.7991 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 -0.4289 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 0.6114 -4.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 3.3971 -4.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -1.7567 2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.1934 -5.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 2.5827 -5.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 -2.3435 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -0.8965 3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -2.0698 4.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -0.6229 4.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.2095 5.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.7315 -5.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -0.9263 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -3.1485 -4.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -1.7277 7.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 0.1480 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -4.1535 -5.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -3.4740 -4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -1.4548 9.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.4209 8.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.3805 9.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -5.4578 -4.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -4.8088 -3.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 1.4532 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 0.1145 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 3.2422 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 2.5957 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -1.6156 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -1.6110 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 4.0636 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -0.2132 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 1.4468 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 0.6575 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 2.8915 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 4.5127 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.5350 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -2.7981 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 6.1870 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 6.3719 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 6.0277 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -0.3463 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -1.1391 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 0.5647 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 4.4770 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 0.6091 -6.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 3.0323 -6.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -1.1175 -3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 4.0174 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -3.0146 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.4353 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -2.5353 5.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 0.0490 5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -2.5691 7.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 0.7828 6.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -3.9422 -5.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -2.7403 -3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -2.0788 9.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.2574 9.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -0.1680 10.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -6.2782 -5.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -5.1162 -3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44495183 > 1.2 > 1 32 21 13 47 4 41 46 16 38 23 2 10 37 8 35 6 31 11 39 26 14 5 40 19 28 33 22 9 36 30 27 34 3 25 44 45 42 15 20 17 43 24 7 29 12 18 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F14F00000001 > 160.3568 > 60.899 > 10290309 65 15247826447234034916 10462674 296 14517674108982042110 10940486 97 15599383315915343388 11488393 25 15952085880186680527 117089 54 15594883109285846815 13347071 3 15746596979160495136 14068700 675 15740124128548899634 14856354 85 15458080713212094486 15444296 121 15601354795998306462 15876981 60 15813028286795508872 16989713 51 15171542614447564954 17686467 74 15383771357851398369 18393751 57 15898607623060863325 18608769 82 15602199216686017467 19611394 137 15746315534438758475 22899556 105 16096765100553048970 22956985 138 15520577044012334510 3552219 110 16037094677707399267 4073 2 15819500037564174074 44802255 64 14439989905827187358 5265222 85 15534365843132033221 6673363 416 16102387964304957544 6700243 42 16974136896985910658 > 841.52 21.61 8.16 1.36 56.98 0.66 0.42 -15.8 -0.5 -16.1 -1.62 0.1 0.16 -0.32 > 1820.599 > 456.5 > 2 5 10 $$$$