@MOLECULE 119025826 66 67 1 SMALL USER_CHARGES @ATOM 1 S1 2.7951 4.9610 1.0237 S.3 1 noname -0.1536 2 O1 -2.5505 4.1141 0.8118 O.3 1 noname -0.2177 3 O2 -0.7917 3.3440 1.9892 O.2 1 noname -0.2543 4 O3 -2.6775 -1.2161 3.4237 O.3 1 noname -0.2188 5 O4 6.9569 -0.5369 -0.5712 O.3 1 noname -0.2177 6 O5 -2.3788 -1.8258 1.2762 O.2 1 noname -0.2558 7 O6 5.9091 -2.0538 0.7225 O.2 1 noname -0.2543 8 O7 8.2747 2.0148 6.0576 O.3 1 noname -0.2188 9 O8 8.7708 -0.0361 5.2700 O.2 1 noname -0.2558 10 O9 5.8333 7.1473 3.0982 O.3 1 noname -0.2138 11 O10 5.4246 5.6749 1.4437 O.2 1 noname -0.2494 12 N1 2.6121 1.8187 0.4008 N.3 1 noname -0.0723 13 N2 2.9832 -1.2726 3.4022 N.3 1 noname -0.0791 14 N3 4.1319 8.7574 1.3533 N.3 1 noname -0.3187 15 C1 1.9463 0.6851 0.6733 C.2 1 noname -0.1000 16 C2 0.5837 0.8440 0.4584 C.2 1 noname -0.0315 17 C3 2.5193 -0.6066 1.0651 C.3 1 noname 0.0404 18 C4 0.4419 2.1619 0.0448 C.2 1 noname -0.0291 19 C5 1.7103 2.7385 0.0198 C.2 1 noname -0.0979 20 C6 3.3797 -0.7101 2.2507 C.2 1 noname -0.1002 21 C7 -0.4679 -0.1543 0.6296 C.3 1 noname -0.0167 22 C8 4.7316 -0.3957 2.3238 C.2 1 noname -0.0331 23 C9 5.1318 -0.7684 3.5983 C.2 1 noname -0.0386 24 C10 -0.8118 2.8250 -0.3019 C.3 1 noname 0.0605 25 C11 2.0100 4.1165 -0.3585 C.3 1 noname 0.0319 26 C12 4.0270 -1.3061 4.2504 C.2 1 noname -0.1125 27 C13 -1.0035 -0.0905 2.0614 C.3 1 noname 0.0376 28 C14 6.4732 -0.6225 4.1560 C.3 1 noname -0.0170 29 C15 5.5572 0.2015 1.2783 C.3 1 noname 0.0604 30 C16 6.5946 0.7391 4.8431 C.3 1 noname 0.0375 31 C17 -1.3832 3.4406 0.8923 C.2 1 noname 0.1371 32 C18 -2.0550 -1.0888 2.2326 C.2 1 noname 0.1349 33 C19 3.1645 6.6598 0.5573 C.3 1 noname 0.0185 34 C20 6.1495 -0.8549 0.4630 C.2 1 noname 0.1371 35 C21 3.8318 7.3776 1.7321 C.3 1 noname 0.1004 36 C22 7.9360 0.8850 5.4007 C.2 1 noname 0.1349 37 C23 5.0705 6.6889 2.0831 C.2 1 noname 0.1441 38 H1 1.7267 -1.3524 1.1251 H 1 noname 0.0392 39 H2 3.2238 -0.7976 0.2556 H 1 noname 0.0392 40 H3 3.5709 1.9498 0.4671 H 1 noname 0.1522 41 H4 -1.2782 0.0478 -0.0708 H 1 noname 0.0322 42 H5 -0.0610 -1.1472 0.4378 H 1 noname 0.0322 43 H6 -1.5116 2.0920 -0.7031 H 1 noname 0.0423 44 H7 -0.6213 3.5935 -1.0511 H 1 noname 0.0423 45 H8 1.0853 4.6306 -0.6206 H 1 noname 0.0443 46 H9 2.6830 4.1197 -1.2159 H 1 noname 0.0443 47 H10 2.0905 -1.6012 3.5921 H 1 noname 0.1519 48 H11 4.0110 -1.6636 5.2055 H 1 noname 0.0791 49 H12 -1.4104 0.9023 2.2532 H 1 noname 0.0376 50 H13 -0.1931 -0.2926 2.7618 H 1 noname 0.0376 51 H14 6.6522 -1.4140 4.8837 H 1 noname 0.0322 52 H15 7.2093 -0.6922 3.3550 H 1 noname 0.0322 53 H16 4.9394 0.8426 0.6494 H 1 noname 0.0423 54 H17 6.3490 0.7951 1.7352 H 1 noname 0.0423 55 H18 5.8586 0.8088 5.6440 H 1 noname 0.0376 56 H19 6.4156 1.5306 4.1153 H 1 noname 0.0376 57 H20 2.2398 7.1739 0.2952 H 1 noname 0.0402 58 H21 3.8375 6.6630 -0.3001 H 1 noname 0.0402 59 H22 3.1588 7.3744 2.5895 H 1 noname 0.0580 60 H23 -3.1517 4.1467 1.5851 H 1 noname 0.2213 61 H24 -3.6093 -1.5177 3.4599 H 1 noname 0.2213 62 H25 7.0045 -1.1242 -1.3543 H 1 noname 0.2213 63 H26 3.2649 9.2395 1.1076 H 1 noname 0.1192 64 H27 4.5777 9.2369 2.1381 H 1 noname 0.1192 65 H28 8.9381 1.9824 6.7781 H 1 noname 0.2213 66 H29 6.3766 6.5233 3.6234 H 1 noname 0.2213 @BOND 1 1 25 1 2 1 33 1 3 2 31 1 4 2 60 1 5 3 31 2 6 4 32 1 7 4 61 1 8 5 34 1 9 5 62 1 10 6 32 2 11 7 34 2 12 8 36 1 13 8 65 1 14 9 36 2 15 10 37 1 16 10 66 1 17 11 37 2 18 12 15 1 19 12 19 1 20 12 40 1 21 13 20 1 22 13 26 1 23 13 47 1 24 35 14 1 25 14 63 1 26 14 64 1 27 15 16 2 28 15 17 1 29 16 18 1 30 16 21 1 31 17 20 1 32 17 38 1 33 17 39 1 34 18 19 2 35 18 24 1 36 19 25 1 37 20 22 2 38 21 27 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 29 1 43 23 26 2 44 23 28 1 45 24 31 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 48 1 51 27 32 1 52 27 49 1 53 27 50 1 54 28 30 1 55 28 51 1 56 28 52 1 57 29 34 1 58 29 53 1 59 29 54 1 60 30 36 1 61 30 55 1 62 30 56 1 63 33 35 1 64 33 57 1 65 33 58 1 66 35 37 1 67 35 59 1 @SUBSTRUCTURE 1 noname 1