15051736 -OEChem-04242411473D 73 77 0 1 0 0 0 0 0999 V2000 -3.1522 -0.3436 -1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -2.0979 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -2.2637 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 1.0659 1.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -3.9293 -1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.0025 2.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -2.2588 -1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 5.0390 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 3.5065 -1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 1.5210 3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.4536 1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -1.8744 -1.3317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 0.3397 -1.7836 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.1828 2.5769 1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -2.2185 -0.9932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2228 -1.8235 -2.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4801 -1.2681 -0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6670 -0.4835 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -0.4511 0.9079 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9184 0.6916 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 1.0549 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -2.7989 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 0.1405 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 1.3538 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 2.0747 -1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -2.5197 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 2.7333 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 2.3730 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -3.1130 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 3.8208 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 -3.3734 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 1.7045 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -2.3791 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 0.5496 2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.1895 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -1.6080 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -2.4673 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 6.2081 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 2.5963 -2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 -0.9255 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -1.7846 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 -1.0137 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 -3.2666 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -2.5758 -3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 0.0010 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -0.6378 -3.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -1.1381 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -0.6525 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 0.6474 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 2.3541 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 2.8984 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -3.3986 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -4.0294 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 3.9674 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 -2.7927 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2348 -3.7057 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -4.2539 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9082 3.1312 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 2.6941 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 1.0495 4.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -0.0841 4.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -0.6630 4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -1.5289 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -3.0612 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 6.2088 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7835 6.2733 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 7.0805 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 3.0149 -3.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 2.4316 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 1.6329 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7415 -0.3241 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -1.8515 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 -0.4813 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 29 1 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 34 1 0 0 0 0 7 26 2 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 9 30 1 0 0 0 0 9 39 1 0 0 0 0 10 32 2 0 0 0 0 11 34 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 51 1 0 0 0 0 29 33 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 40 1 0 0 0 0 36 63 1 0 0 0 0 37 41 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 M END > 15051736 > 1.4 > 1 64 36 69 38 48 43 21 17 37 68 66 40 28 44 73 23 24 26 55 46 30 51 2 62 12 41 42 27 39 34 50 18 20 35 9 52 65 74 49 61 6 11 3 58 57 71 47 59 15 25 67 13 31 22 63 72 4 8 60 14 10 5 45 7 19 29 53 56 32 70 33 54 16 > 53 1 -0.26 10 -0.57 11 -0.57 12 -0.36 13 -0.49 14 -0.8 15 -0.05 16 -0.05 17 0.65 18 0.46 19 0.14 2 -0.43 20 -0.14 21 0.1 22 0.78 23 0.28 24 0.08 25 -0.15 26 0.66 27 -0.14 28 -0.15 29 0.42 3 -0.43 30 0.7 31 0.06 32 0.78 33 -0.14 34 0.66 35 0.06 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 5 -0.57 50 0.15 51 0.15 58 0.37 59 0.37 6 -0.23 63 0.15 64 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 8 -0.56 9 -0.56 > 14.8 > 11 1 10 acceptor 1 11 acceptor 1 14 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 13 17 19 20 21 rings 6 20 21 24 25 27 28 rings 6 33 36 37 40 41 42 rings 7 1 12 13 15 16 17 18 rings > 42 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABD800000001 > 143.1143 > 56.906 > 12128747 34 17417800687210795761 12156800 1 15982055169751448458 12422481 6 18197223542212439808 12857493 111 18336530674068984645 12977781 61 16881607581702659027 13383661 66 16455472178991077746 133893 2 18189066441771899551 14394314 77 18337968852410972908 14400156 266 18202290182240740111 14840074 17 18339930320839817790 15840311 113 17127903336127154377 16114785 44 17910091530737927600 19319366 153 17545886383007248213 20642791 178 18341346538586448791 469060 322 18409731721033636962 > 784.83 10.49 6.06 3.28 3.68 7.89 1.79 -8.22 5.3 2.04 -4.06 -0.51 0.83 -3.53 > 1691.655 > 426.1 > 2 5 10 $$$$