9867822 -OEChem-03292404253D 54 61 0 1 0 0 0 0 0999 V2000 -1.0811 -1.9279 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -1.6332 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -3.9410 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 2.5883 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.0795 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -1.5982 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 4.1355 0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -1.4623 -0.7419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9942 -2.3752 0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0953 -2.5894 -0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8452 -3.3201 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 0.4858 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.2421 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 1.9063 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -1.6501 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -3.1467 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 0.5535 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 1.0246 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -1.8163 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 2.2115 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 2.6626 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 1.9384 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -0.5750 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 4.1154 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 1.1094 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 2.8732 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -3.0390 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 3.4500 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -0.6305 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 2.3502 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 3.5102 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -3.0386 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -1.8500 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -3.2856 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -4.2516 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -3.5744 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.5540 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 -0.9329 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -2.6454 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -3.8071 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 -2.4673 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -1.4401 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 4.7217 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 4.4920 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 0.2301 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -3.9812 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 4.3691 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 0.2737 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 4.9836 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -3.3464 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 2.4011 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 4.4676 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -3.9802 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -1.8626 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 50 1 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 9867822 > 0.8 > 1 > 40 1 -0.56 10 0.54 12 -0.05 13 -0.05 14 -0.01 16 0.28 17 -0.01 18 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.09 24 0.44 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 42 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.04 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.04 7 -0.73 8 0.54 9 0.28 > 2 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 5 1 8 9 10 11 rings 5 5 12 14 18 20 rings 5 6 13 17 19 23 rings 5 7 21 22 24 26 rings 6 12 13 14 17 21 22 rings 6 18 20 25 28 30 31 rings 6 19 23 27 29 32 33 rings 7 1 5 6 8 10 12 13 rings > 33 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 0096922E00000001 > 148.2592 > 88.047 > 10006869 2 18269282429595030523 10190108 129 17686375300066776769 10906281 52 18054244136900506484 10967382 1 18052536573646246300 1100329 8 18339359643607475044 11227688 84 17836363027234512902 11513181 2 18131348644102888094 11534866 41 17246145950866524201 11578080 2 17202174452454512506 11607047 403 16192209354453831041 12422481 6 18267889292596525811 12553582 1 18195232322691931356 12788726 201 18195789977045875673 13140716 1 18411140225055134936 13402501 40 18051693248238213492 14020679 6 18188217498188110707 14223421 5 18265899248752103140 14466204 15 17906732505603501697 14725015 67 17617649965443764754 14790565 3 17980204089133529044 14955137 171 18194975032174910933 15420108 30 17266650661128360965 15439362 3 18410566263002012372 15927050 60 18342454893963746908 16112460 7 18271538506943208553 19319366 153 17751087907893244210 19591789 44 17691967059987038572 20028762 73 18129372727561281135 20642791 178 18047209465717327132 20739085 24 17470741364682252745 21197605 99 18341343253870170067 21796203 349 17835279716328690664 22113638 7 18197491822944446948 23558518 356 18261394498189567937 23559900 14 18341322332541262672 283562 15 17766274654010685881 3178227 256 18122075208732413385 335352 9 18196650700986584140 3383291 50 17470728806325305290 34934 24 17620748393580040997 350125 39 18412263921981722293 392239 28 17618508683608339291 6004065 56 18197202664667122805 70251023 43 18198325429084673135 9709674 26 18410852195974141917 9981440 41 17979617250270989800 > 640.7 8.06 6.21 1.02 2.84 1.59 0.11 0.51 0.48 -0.82 1.54 -0.68 -1.08 0.72 > 1501.603 > 321.7 > 2 5 10 $$$$