@MOLECULE 76960769 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3493 -0.5146 2.5255 O.2 1 noname -0.2764 2 O2 -7.5167 -2.1448 1.8739 O.2 1 noname -0.2775 3 N1 -0.6676 -0.6298 0.3843 N.3 1 noname -0.1303 4 N2 3.7859 -0.3610 -0.2129 N.3 1 noname -0.3022 5 N3 -6.4194 -3.4344 0.3778 N.3 1 noname -0.1365 6 C1 2.2693 -0.5921 -0.1721 C.3 1 noname 0.0359 7 C2 1.7168 -1.2761 -1.4852 C.3 1 noname -0.0320 8 C3 0.6590 -2.3028 -1.1168 C.3 1 noname -0.0377 9 C4 1.4336 0.6476 0.1011 C.2 1 noname -0.0205 10 C5 -0.5889 -1.5714 -0.7367 C.3 1 noname 0.0113 11 C6 0.0546 0.5681 0.4555 C.2 1 noname -0.0110 12 C7 2.0414 1.9247 0.0592 C.2 1 noname -0.0440 13 C8 -0.6040 1.7676 0.8915 C.2 1 noname -0.0319 14 C9 4.6819 -1.4998 -0.5858 C.3 1 noname -0.0130 15 C10 4.3725 0.0018 1.1037 C.3 1 noname -0.0130 16 C11 -1.6344 -0.8405 1.3406 C.2 1 noname 0.0868 17 C12 1.3926 3.0711 0.5547 C.2 1 noname -0.0586 18 C13 0.0568 3.0042 0.9788 C.2 1 noname -0.0530 19 C14 -2.9354 -1.3832 1.0638 C.2 1 noname -0.0110 20 C15 -3.7033 -1.7780 2.1742 C.2 1 noname -0.0038 21 C16 -3.4665 -1.6181 -0.2513 C.2 1 noname -0.0038 22 C17 -4.8394 -2.5379 1.9677 C.2 1 noname -0.0202 23 C18 -4.5163 -2.5027 -0.4780 C.2 1 noname -0.0202 24 C19 -5.2441 -2.8793 0.6524 C.2 1 noname 0.0001 25 C20 -7.5492 -3.1102 1.0709 C.2 1 noname 0.0836 26 C21 -8.7715 -3.7818 0.8666 C.2 1 noname -0.0189 27 C22 -9.9246 -3.5525 1.7020 C.2 1 noname -0.0109 28 C23 -8.8455 -4.7083 -0.2209 C.2 1 noname -0.0150 29 C24 -11.1098 -4.2370 1.3813 C.2 1 noname -0.0527 30 C25 -10.0434 -2.6562 2.8970 C.3 1 noname 0.0080 31 C26 -10.0421 -5.3690 -0.5020 C.2 1 noname -0.0562 32 C27 -11.1622 -5.1237 0.3000 C.2 1 noname -0.0409 33 H1 2.0802 -1.2461 0.7126 H 1 noname 0.0518 34 H2 1.3691 -0.5347 -2.2152 H 1 noname 0.0286 35 H3 2.4442 -1.8776 -2.0029 H 1 noname 0.0286 36 H4 0.4204 -2.9168 -1.9868 H 1 noname 0.0280 37 H5 0.9523 -2.9614 -0.2928 H 1 noname 0.0280 38 H6 -1.2272 -2.4374 -0.5782 H 1 noname 0.0440 39 H7 -0.8378 -0.9973 -1.6292 H 1 noname 0.0440 40 H8 2.9901 1.9917 -0.3107 H 1 noname 0.0626 41 H9 -1.5974 1.7651 1.1678 H 1 noname 0.0639 42 H10 5.7197 -1.1671 -0.5660 H 1 noname 0.0394 43 H11 4.4307 -1.8467 -1.5881 H 1 noname 0.0394 44 H12 4.5482 -2.3152 0.1251 H 1 noname 0.0394 45 H13 5.4470 0.1490 0.9945 H 1 noname 0.0394 46 H14 3.9143 0.9227 1.4643 H 1 noname 0.0394 47 H15 4.1864 -0.8004 1.8178 H 1 noname 0.0394 48 H16 1.8778 3.9694 0.6334 H 1 noname 0.0622 49 H17 -0.4385 3.8414 1.3436 H 1 noname 0.0623 50 H18 -3.4569 -1.5324 3.1394 H 1 noname 0.0631 51 H19 -3.0487 -1.2374 -1.1022 H 1 noname 0.0631 52 H20 -5.3789 -2.7678 2.8037 H 1 noname 0.0639 53 H21 -4.7668 -2.8158 -1.4378 H 1 noname 0.0639 54 H22 -6.4552 -4.0016 -0.4130 H 1 noname 0.1374 55 H23 -8.0575 -4.9281 -0.8503 H 1 noname 0.0630 56 H24 -11.9677 -4.1071 1.9230 H 1 noname 0.0625 57 H25 -10.8131 -1.9065 2.7138 H 1 noname 0.0280 58 H26 -10.3145 -3.2493 3.7705 H 1 noname 0.0280 59 H27 -9.0890 -2.1610 3.0760 H 1 noname 0.0280 60 H28 -10.0936 -6.0192 -1.2915 H 1 noname 0.0622 61 H29 -12.0373 -5.5947 0.1048 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