@MOLECULE 90478601 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3638 2.7044 -0.3551 O.3 1 noname -0.2733 2 O2 6.7240 0.9545 0.2573 O.2 1 noname -0.2886 3 O3 -3.2607 2.7200 -5.0720 O.3 1 noname -0.2793 4 N1 5.8985 2.3081 3.1178 N.3 1 noname -0.1158 5 N2 2.3802 2.5348 0.5239 N.3 1 noname -0.3005 6 N3 6.8295 0.4839 2.4874 N.3 1 noname -0.0638 7 C1 5.1712 1.9851 1.8654 C.3 1 noname 0.1027 8 C2 4.8293 3.1998 0.8819 C.3 1 noname -0.0128 9 C3 3.9046 1.0340 2.0267 C.3 1 noname -0.0128 10 C4 3.6371 3.0254 -0.0964 C.3 1 noname 0.0006 11 C5 2.5409 1.7206 1.7715 C.3 1 noname 0.0006 12 C6 6.2932 1.1197 1.4272 C.2 1 noname 0.0517 13 C7 6.5577 1.1865 3.7022 C.3 1 noname 0.0607 14 C8 1.8875 1.7970 -0.6395 C.3 1 noname 0.0255 15 C9 0.3938 1.4887 -0.5415 C.3 1 noname 0.0811 16 C10 6.3071 3.5825 3.4726 C.2 1 noname -0.0330 17 C11 -0.0658 0.7459 -1.8077 C.3 1 noname 0.0360 18 C12 -1.0000 1.7160 -2.3348 C.2 1 noname -0.0148 19 C13 -1.0982 2.8124 -1.4844 C.2 1 noname -0.0147 20 C14 5.9930 4.2611 4.6807 C.2 1 noname -0.0656 21 C15 7.0004 4.2783 2.4548 C.2 1 noname -0.0656 22 C16 -1.7310 1.6573 -3.5316 C.2 1 noname -0.0225 23 C17 6.3306 5.6324 4.8150 C.2 1 noname -0.0642 24 C18 7.0567 5.6787 2.4870 C.2 1 noname -0.0642 25 C19 -1.8991 3.9106 -1.8394 C.2 1 noname -0.0208 26 C20 6.7812 6.3659 3.6922 C.2 1 noname -0.0899 27 C21 -2.5644 2.7449 -3.8947 C.2 1 noname -0.0125 28 C22 -2.6130 3.8858 -3.0526 C.2 1 noname -0.0273 29 C23 -4.5781 2.1770 -4.8798 C.3 1 noname 0.0423 30 H1 3.8844 0.6097 3.0212 H 1 noname 0.0304 31 H2 3.9453 0.1981 1.3242 H 1 noname 0.0304 32 H3 4.5639 4.0697 1.4860 H 1 noname 0.0304 33 H4 5.6826 3.4954 0.2597 H 1 noname 0.0304 34 H5 1.7446 0.9783 1.8261 H 1 noname 0.0431 35 H6 2.4770 2.4461 2.5825 H 1 noname 0.0431 36 H7 3.4457 3.9688 -0.6078 H 1 noname 0.0431 37 H8 3.9226 2.2689 -0.8274 H 1 noname 0.0431 38 H9 5.8456 0.6172 4.2996 H 1 noname 0.0607 39 H10 7.4091 1.3984 4.3490 H 1 noname 0.0607 40 H11 2.0810 2.3736 -1.5440 H 1 noname 0.0457 41 H12 2.4297 0.8565 -0.7378 H 1 noname 0.0457 42 H13 7.3562 -0.3346 2.3980 H 1 noname 0.1324 43 H14 0.2735 0.8339 0.3166 H 1 noname 0.0625 44 H15 -0.6032 -0.1588 -1.5233 H 1 noname 0.0344 45 H16 0.7218 0.3808 -2.4669 H 1 noname 0.0344 46 H17 5.5525 3.7783 5.4921 H 1 noname 0.0639 47 H18 7.3816 3.7907 1.6233 H 1 noname 0.0639 48 H19 -1.6650 0.8399 -4.1380 H 1 noname 0.0653 49 H20 6.1727 6.1442 5.7018 H 1 noname 0.0623 50 H21 7.3343 6.1767 1.6322 H 1 noname 0.0623 51 H22 -1.9568 4.7206 -1.2246 H 1 noname 0.0651 52 H23 6.9813 7.3625 3.7364 H 1 noname 0.0622 53 H24 -3.1738 4.6949 -3.3200 H 1 noname 0.0651 54 H25 -5.1100 2.1686 -5.8312 H 1 noname 0.0535 55 H26 -5.1236 2.7919 -4.1640 H 1 noname 0.0535 56 H27 -4.4994 1.1589 -4.4986 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 19 1 3 2 12 2 4 3 27 1 5 3 29 1 6 4 7 1 7 4 13 1 8 4 16 1 9 5 10 1 10 5 11 1 11 5 14 1 12 6 12 1 13 6 13 1 14 6 42 1 15 7 8 1 16 7 9 1 17 7 12 1 18 8 10 1 19 8 32 1 20 8 33 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 36 1 25 10 37 1 26 11 34 1 27 11 35 1 28 13 38 1 29 13 39 1 30 15 14 1 31 14 40 1 32 14 41 1 33 15 17 1 34 15 43 1 35 16 20 2 36 16 21 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 22 1 42 19 25 1 43 20 23 1 44 20 46 1 45 21 24 2 46 21 47 1 47 22 27 2 48 22 48 1 49 23 26 2 50 23 49 1 51 24 26 1 52 24 50 1 53 25 28 2 54 25 51 1 55 26 52 1 56 27 28 1 57 28 53 1 58 29 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1