59736719 -OEChem-04242420393D 42 44 0 0 0 0 0 0 0999 V2000 -5.5553 1.5352 1.2452 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 1.0241 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 0.3813 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -1.2665 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 -3.7408 0.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 1.3851 0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -1.3277 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 -0.1901 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -0.1534 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -2.5389 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 -1.4015 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -0.3891 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.0238 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -2.5759 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 -0.1347 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 0.6177 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 0.3782 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 -1.6352 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 1.8864 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -0.8679 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -1.8747 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 2.9817 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 2.9145 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 1.3314 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.6371 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 0.8161 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -2.1503 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -1.4577 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 -3.5133 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 1.5902 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.4362 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 1.7459 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.1275 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -2.8425 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -4.6048 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.7684 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 2.2648 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 3.7782 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 3.6093 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2328 2.5508 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 3.4327 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 2.8872 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 59736719 > 0.8 > 4 67 49 46 59 68 50 53 63 61 45 17 58 34 42 21 54 8 71 28 27 64 1 40 18 30 26 36 7 25 60 43 66 9 32 20 73 38 12 57 65 33 62 47 11 52 14 15 31 69 10 35 44 19 29 2 22 55 70 23 13 3 41 72 24 51 39 16 56 5 37 6 48 > 39 1 -0.08 10 0.1 11 -0.15 12 0.09 13 -0.01 14 -0.15 15 0.54 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 0.57 25 0.06 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.37 38 0.15 39 0.15 4 -0.55 5 -0.9 6 -0.55 7 0.12 8 0.05 9 -0.15 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 5 1 13 19 22 23 rings 6 12 16 17 18 20 21 rings 6 7 8 9 10 11 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 038F828F00000004 > 88.6453 > 45.674 > 10 15 18187651288787183913 10411042 1 17832989721972767195 10675989 125 18124599682459209490 10835480 77 18342172263429700256 10906281 52 17774735172763764745 11135609 201 18269844112981811641 12107183 9 18117267065368199794 12616971 3 16588027939546545998 13073987 5 18261110785509191683 13540713 4 18269855184363320142 13911987 19 16917350337713809725 14598715 104 18058435656052526848 14790565 3 17978795610680276921 14950920 106 14779565482257500589 15021287 119 16732985344543958365 15400415 2 18411419523058887658 16079462 125 18201432593272924288 16126227 98 18412832365799793009 18608769 82 18411140277655448715 20281389 69 18335141955916533825 21033648 144 18411979122884739837 21033648 29 18261680277140454937 21130935 74 18334290990352967634 21236236 1 18411136948723198935 21279426 13 18341900632159310246 21315763 129 18265051504144664764 21421861 104 17677600978861864618 21859007 373 17679293083806068652 23522609 53 17458923616781934708 23559900 14 18199473173305848862 23569914 152 16982108059570624900 23569914 2 17623800869539899840 283562 15 18336262432129631459 2916195 48 18410576154669130829 32027 91 18057055605535068038 4073 2 18261397784378081082 4144715 1 18263370355529982482 465052 167 11674875581506959280 504843 32 17560797762382896471 5104073 3 18260268533790170954 5283173 99 18409448089544863601 5364581 5 18190744334912784744 5385378 56 18047481019988743427 58260988 114 15502948548905456595 5969126 39 18198898309566718959 6327066 14 18261948536925055749 636775 72 18340764957329486352 6698420 124 18057057822116883587 7226269 152 18272089366436960889 7970288 3 9294415319328666521 > 491.66 18.83 3.62 0.9 19.49 0.6 0.01 -17.1 -2.43 -3.66 -0.34 -0.56 -0.28 2.1 > 1056.459 > 271.5 > 2 5 10 $$$$