@MOLECULE 76960768 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.6243 -1.0835 3.8879 O.2 1 noname -0.2764 2 O2 4.3912 -6.5491 6.0295 O.2 1 noname -0.2775 3 N1 1.1002 -1.7492 1.7466 N.3 1 noname -0.1303 4 N2 3.4732 -0.5477 -0.3384 N.3 1 noname -0.3022 5 N3 5.4086 -5.9807 4.1267 N.3 1 noname -0.1365 6 C1 2.0185 -0.4698 -0.8445 C.3 1 noname 0.0359 7 C2 1.3520 -1.7890 -1.4068 C.3 1 noname -0.0320 8 C3 1.5422 -2.9829 -0.4849 C.3 1 noname -0.0377 9 C4 1.0655 0.1522 0.1647 C.2 1 noname -0.0205 10 C5 0.7507 -2.8516 0.8532 C.3 1 noname 0.0113 11 C6 0.6834 -0.4536 1.4039 C.2 1 noname -0.0110 12 C7 0.5439 1.4386 -0.1397 C.2 1 noname -0.0440 13 C8 -0.1111 0.3207 2.3077 C.2 1 noname -0.0319 14 C9 4.0909 0.6552 0.2633 C.3 1 noname -0.0130 15 C10 4.5292 -0.9236 -1.3053 C.3 1 noname -0.0130 16 C11 1.7880 -1.9336 2.9724 C.2 1 noname 0.0868 17 C12 -0.2209 2.1840 0.7714 C.2 1 noname -0.0586 18 C13 -0.5098 1.6403 2.0251 C.2 1 noname -0.0530 19 C14 2.7528 -2.9308 3.3191 C.2 1 noname -0.0110 20 C15 3.2654 -3.0760 4.6393 C.2 1 noname -0.0038 21 C16 3.3284 -3.7836 2.3469 C.2 1 noname -0.0038 22 C17 4.2773 -3.9911 4.9233 C.2 1 noname -0.0202 23 C18 4.1897 -4.8358 2.6272 C.2 1 noname -0.0202 24 C19 4.6609 -4.9171 3.9320 C.2 1 noname 0.0001 25 C20 5.3664 -6.7182 5.2531 C.2 1 noname 0.0836 26 C21 6.3570 -7.6813 5.5267 C.2 1 noname -0.0189 27 C22 6.5152 -8.3067 6.8073 C.2 1 noname -0.0109 28 C23 7.2339 -8.0618 4.4681 C.2 1 noname -0.0150 29 C24 7.4794 -9.3280 6.9560 C.2 1 noname -0.0527 30 C25 5.7536 -7.9870 8.0496 C.3 1 noname 0.0080 31 C26 8.1858 -9.0689 4.6397 C.2 1 noname -0.0562 32 C27 8.2957 -9.7010 5.8817 C.2 1 noname -0.0409 33 H1 2.0376 0.1525 -1.7494 H 1 noname 0.0518 34 H2 0.2830 -1.6824 -1.5644 H 1 noname 0.0286 35 H3 1.7707 -2.0669 -2.3728 H 1 noname 0.0286 36 H4 1.2846 -3.9406 -0.9561 H 1 noname 0.0280 37 H5 2.6235 -2.9942 -0.4119 H 1 noname 0.0280 38 H6 -0.3066 -2.7214 0.6014 H 1 noname 0.0440 39 H7 0.8258 -3.8280 1.3449 H 1 noname 0.0440 40 H8 0.7315 1.8785 -1.0418 H 1 noname 0.0626 41 H9 -0.4039 -0.0526 3.2126 H 1 noname 0.0639 42 H10 5.1132 0.4266 0.5646 H 1 noname 0.0394 43 H11 3.5147 0.9614 1.1364 H 1 noname 0.0394 44 H12 4.0997 1.4635 -0.4679 H 1 noname 0.0394 45 H13 5.4957 -0.9353 -0.8015 H 1 noname 0.0394 46 H14 4.3174 -1.9141 -1.7079 H 1 noname 0.0394 47 H15 4.5522 -0.1982 -2.1185 H 1 noname 0.0394 48 H16 -0.5504 3.1209 0.5302 H 1 noname 0.0622 49 H17 -0.9975 2.2084 2.7265 H 1 noname 0.0623 50 H18 2.8922 -2.5304 5.4052 H 1 noname 0.0631 51 H19 3.1737 -3.6800 1.3883 H 1 noname 0.0631 52 H20 4.6979 -4.0154 5.8475 H 1 noname 0.0639 53 H21 4.4433 -5.5263 1.8942 H 1 noname 0.0639 54 H22 5.9501 -6.2477 3.3662 H 1 noname 0.1374 55 H23 7.2045 -7.6365 3.5363 H 1 noname 0.0630 56 H24 7.6175 -9.8379 7.8403 H 1 noname 0.0625 57 H25 5.2187 -8.8750 8.3865 H 1 noname 0.0280 58 H26 5.0399 -7.1894 7.8431 H 1 noname 0.0280 59 H27 6.4457 -7.6631 8.8268 H 1 noname 0.0280 60 H28 8.7904 -9.3495 3.8573 H 1 noname 0.0622 61 H29 8.9725 -10.4445 6.0124 H 1 noname 0.0622 @BOND 1 1 16 2 2 2 25 2 3 3 10 1 4 3 11 1 5 3 16 1 6 6 4 1 7 4 14 1 8 4 15 1 9 5 24 1 10 5 25 1 11 5 54 1 12 6 7 1 13 6 9 1 14 6 33 1 15 7 8 1 16 7 34 1 17 7 35 1 18 8 10 1 19 8 36 1 20 8 37 1 21 9 11 1 22 9 12 2 23 10 38 1 24 10 39 1 25 11 13 2 26 12 17 1 27 12 40 1 28 13 18 1 29 13 41 1 30 14 42 1 31 14 43 1 32 14 44 1 33 15 45 1 34 15 46 1 35 15 47 1 36 16 19 1 37 17 18 2 38 17 48 1 39 18 49 1 40 19 20 2 41 19 21 1 42 20 22 1 43 20 50 1 44 21 23 2 45 21 51 1 46 22 24 2 47 22 52 1 48 23 24 1 49 23 53 1 50 25 26 1 51 26 27 1 52 26 28 2 53 27 29 2 54 27 30 1 55 28 31 1 56 28 55 1 57 29 32 1 58 29 56 1 59 30 57 1 60 30 58 1 61 30 59 1 62 31 32 2 63 31 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1