@MOLECULE 57662985 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0211 5.8267 4.5770 O.2 1 noname -0.2781 2 N1 -2.0197 6.5442 2.7005 N.3 1 noname -0.1403 3 N2 3.5379 4.5677 0.5224 N.3 1 noname 0.0324 4 N3 5.0933 3.7154 2.1021 N.2 1 noname -0.2308 5 N4 3.8108 2.2257 0.8085 N.2 1 noname -0.2299 6 N5 -4.2013 5.4281 7.2103 N.3 1 noname -0.3156 7 C1 -3.1169 6.8936 3.3859 C.2 1 noname -0.0266 8 C2 -4.3079 7.0585 5.4717 C.2 1 noname -0.0509 9 C3 -4.2021 7.4537 2.7220 C.2 1 noname -0.0333 10 C4 -3.1698 6.6960 4.7608 C.2 1 noname -0.0297 11 C5 5.4012 1.3122 2.4240 C.2 1 noname -0.0250 12 C6 5.7150 2.6678 2.7364 C.2 1 noname 0.0320 13 C7 -4.3635 6.8509 6.9158 C.3 1 noname 0.0203 14 C8 -5.3931 7.6185 4.8078 C.2 1 noname -0.0552 15 C9 -5.3402 7.8161 3.4330 C.2 1 noname -0.0578 16 C10 4.4060 1.1472 1.4161 C.2 1 noname 0.0460 17 C11 6.6736 2.9354 3.7068 C.2 1 noname -0.0292 18 C12 0.1645 5.6419 2.6296 C.2 1 noname -0.0309 19 C13 4.1316 3.5304 1.1283 C.2 1 noname 0.0846 20 C14 2.4408 4.9171 1.2077 C.2 1 noname -0.0067 21 C15 -0.9736 6.0044 3.3406 C.2 1 noname 0.0795 22 C16 -4.1466 7.6612 1.2779 C.3 1 noname 0.0054 23 C17 5.6016 0.3161 3.3725 C.2 1 noname -0.0280 24 C18 4.0073 -0.1359 1.0602 C.2 1 noname -0.0078 25 C19 0.5164 6.3381 1.4791 C.2 1 noname -0.0112 26 C20 0.9508 4.5833 3.0692 C.2 1 noname -0.0112 27 C21 1.6545 5.9757 0.7682 C.2 1 noname -0.0385 28 C22 2.0889 4.2209 2.3582 C.2 1 noname -0.0385 29 C23 4.8319 -0.8409 3.3385 C.2 1 noname -0.0522 30 C24 6.5855 4.0940 4.4698 C.2 1 noname -0.0324 31 C25 7.7202 2.0445 3.9142 C.2 1 noname -0.0324 32 C26 4.2072 -1.1655 2.0585 C.2 1 noname -0.0380 33 C27 7.5441 4.3616 5.4401 C.2 1 noname -0.0527 34 C28 8.6788 2.3122 4.8845 C.2 1 noname -0.0527 35 C29 -4.2569 5.2202 8.6564 C.3 1 noname -0.0161 36 C30 8.5907 3.4707 5.6475 C.2 1 noname -0.0502 37 H1 -2.3735 6.2851 5.2480 H 1 noname 0.0642 38 H2 -5.3263 7.1930 7.2953 H 1 noname 0.0478 39 H3 -3.5630 7.4147 7.3950 H 1 noname 0.0478 40 H4 -6.2283 7.8845 5.3295 H 1 noname 0.0626 41 H5 -6.1366 8.2271 2.9458 H 1 noname 0.0626 42 H6 -1.9828 6.6821 1.7411 H 1 noname 0.1374 43 H7 -4.9470 7.0975 0.7987 H 1 noname 0.0280 44 H8 -4.2675 8.7220 1.0584 H 1 noname 0.0280 45 H9 -3.1837 7.3191 0.8984 H 1 noname 0.0280 46 H10 6.3135 0.4340 4.0934 H 1 noname 0.0630 47 H11 4.1518 5.3180 0.4904 H 1 noname 0.1373 48 H12 3.5976 -0.3403 0.1487 H 1 noname 0.0645 49 H13 -0.0606 7.1149 1.1566 H 1 noname 0.0631 50 H14 0.6926 4.0724 3.9134 H 1 noname 0.0631 51 H15 1.9127 6.4865 -0.0761 H 1 noname 0.0639 52 H16 2.6659 3.4441 2.6808 H 1 noname 0.0639 53 H17 -4.9518 4.8995 6.7610 H 1 noname 0.1222 54 H18 4.7100 -1.4306 4.1618 H 1 noname 0.0622 55 H19 5.8175 4.7477 4.3176 H 1 noname 0.0629 56 H20 7.7848 1.1944 3.3543 H 1 noname 0.0629 57 H21 3.9103 -2.1224 1.8670 H 1 noname 0.0623 58 H22 7.4795 5.2118 6.0000 H 1 noname 0.0622 59 H23 9.4468 1.6584 5.0367 H 1 noname 0.0622 60 H24 -4.1360 4.1595 8.8759 H 1 noname 0.0391 61 H25 -5.2198 5.5623 9.0358 H 1 noname 0.0391 62 H26 -3.4565 5.7840 9.1355 H 1 noname 0.0391 63 H27 9.2942 3.6671 6.3596 H 1 noname 0.0622 @BOND 1 1 21 2 2 2 7 1 3 2 21 1 4 2 42 1 5 3 19 1 6 3 20 1 7 3 47 1 8 4 12 2 9 4 19 1 10 5 16 1 11 5 19 2 12 6 13 1 13 6 35 1 14 6 53 1 15 7 9 2 16 7 10 1 17 8 10 2 18 8 13 1 19 8 14 1 20 9 15 1 21 9 22 1 22 10 37 1 23 11 12 1 24 11 16 1 25 11 23 2 26 12 17 1 27 13 38 1 28 13 39 1 29 14 15 2 30 14 40 1 31 15 41 1 32 16 24 2 33 17 30 2 34 17 31 1 35 18 21 1 36 18 25 2 37 18 26 1 38 20 27 2 39 20 28 1 40 22 43 1 41 22 44 1 42 22 45 1 43 23 29 1 44 23 46 1 45 24 32 1 46 24 48 1 47 25 27 1 48 25 49 1 49 26 28 2 50 26 50 1 51 27 51 1 52 28 52 1 53 29 32 2 54 29 54 1 55 30 33 1 56 30 55 1 57 31 34 2 58 31 56 1 59 32 57 1 60 33 36 2 61 33 58 1 62 34 36 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1