49789705 -OEChem-03282416483D 61 65 0 0 0 0 0 0 0999 V2000 -0.5201 -5.6845 0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 5.2671 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 0.7842 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 2.0215 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 -1.4415 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.0923 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -5.0025 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 0.0642 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 2.2459 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4545 0.5636 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 2.6754 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 0.1862 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8729 2.4807 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -1.0605 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 0.8368 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -1.0057 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -1.6362 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.6563 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.2408 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.8550 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -2.8154 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -0.8425 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -3.0912 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -3.6499 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 0.5832 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -1.8761 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 1.1683 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 1.3753 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 2.5454 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 2.7523 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 3.3374 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -5.9097 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 4.7734 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 5.7175 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 0.2135 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 -1.0154 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 2.6912 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 2.6377 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 0.0733 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5626 0.2599 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5667 2.4398 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 3.7647 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9697 3.5640 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0404 2.2464 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6755 2.0200 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -1.5741 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 1.7984 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.6144 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 0.7683 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 0.2259 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -3.6326 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 -1.8120 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -5.3573 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 0.5673 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 0.9377 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 2.9843 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 3.3432 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -6.9407 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 6.6800 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 5.3239 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 5.8623 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 33 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 32 1 0 0 0 0 7 53 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 49789705 > 1 > 1 2 4 5 6 3 > 47 1 -0.57 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.03 17 -0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.14 22 -0.2 23 -0.15 24 0.15 25 0.05 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.09 32 0.57 33 0.42 34 0.06 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.06 6 -0.57 7 -0.54 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 21 cation 5 5 6 21 22 26 rings 6 12 14 15 16 18 19 rings 6 25 27 28 29 30 31 rings 6 3 4 8 9 10 11 rings 6 5 17 20 21 23 24 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7BB0900000001 > 117.2308 > 55.939 > 10050765 1 18410575132172249299 10411042 1 17617940227835067570 10673678 19 18410860975235655953 10675989 125 18412261735875387600 10816530 23 18408888460066237555 10937287 8 18338516473266781374 11059845 2 17907827912292342800 11135609 127 18411412900229795477 11374522 174 18188786070186021348 11386260 185 18198339559278325925 11505856 67 17910384323090288911 11828042 163 18340777009756727404 1200032 147 18041285456555159424 12107183 9 18191849332368611784 12677640 9 17691410032941887157 12925494 130 18335703900615681217 13878862 14 18264189362284903597 13944108 23 18411141325300849860 13965767 371 17969487394643053804 14068700 686 18337113470871523171 14142895 15 18411698808340645573 14223995 32 17982726670036100976 14400156 413 18194108639448162901 14790565 3 18411418453321822199 14849402 71 18410009923566729138 15198563 99 17909288888520204614 15320295 198 18045781187723745405 15320467 1 18266740186285757744 15400415 2 18338797939311276681 15439362 3 18339363071835441548 15484559 13 18341902844642818846 15840311 113 18336266752671188941 15890870 6 18410015446810574620 15979999 66 17838062507307814910 17899979 129 18409172129787046888 19053607 189 18268136742352453952 19301679 30 17543903517568474634 19304671 126 17846230998223520180 19319366 153 18272081682534824059 19427546 62 18409449180620375595 20691028 202 18265895941712552036 21049683 118 17603580850382274331 21133410 221 15832807740997927216 21344244 78 17836065793933297986 22122407 14 18268441157107649345 22311459 1 18267303131928069259 23522609 53 17774453677325379945 23559900 14 18339356340746482931 23569914 152 17986140503622134076 23729417 116 16829539740386574319 23845131 108 18336267924216403522 255183 451 17553768360908102879 27425 322 18342178898763939423 283562 15 17471004152910782450 3178227 256 18262796255763138418 3534868 343 17772755970503449113 354706 132 17977953706959816860 376196 1 18334011709313325674 397830 11 18114758092235409593 4073 2 18260555494463537171 44555599 121 18129105507718819105 4760202 170 17976807698211039389 4760202 70 18271518823999199223 5109719 28 18338527429955389145 5219985 13 18340203110712492397 53794403 172 18411138043496747660 550186 72 17113256101213132366 5951187 136 18272098197005435156 6036956 94 17687182406142443077 6695519 79 18123499256446817475 6697151 62 17540226789244314831 6898599 12 18128813217776287791 7808743 9 17905605859142268480 9849439 229 18268140032412953152 > 663.06 18.4 8.55 0.82 40.54 2.78 -0.01 -25.88 -1.61 -13.26 0.16 -0.38 -0.39 0.04 > 1459.416 > 359 > 2 5 10 $$$$