@MOLECULE 21026 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 0.7177 2.0504 -0.9438 O.2 1 noname -0.2567 2 C1 1.9446 2.3081 -0.9783 C.2 1 noname 0.1066 3 O2 2.7830 1.2767 -0.7381 O.3 1 noname -0.2022 4 C2 2.4703 3.5880 -1.1672 C.2 1 noname 0.0668 5 C3 3.8526 1.1126 -1.6551 C.3 1 noname 0.1011 6 C4 1.8151 4.5293 -0.4767 C.2 1 noname -0.0807 7 C5 3.6647 3.6272 -2.0647 C.3 1 noname 0.0695 8 C6 4.7056 2.4362 -1.8882 C.3 1 noname 0.0354 9 C7 4.4454 -0.2589 -1.3159 C.3 1 noname 0.0741 10 N1 1.7977 5.8235 -0.2093 N.3 1 noname -0.1534 11 C8 4.4253 4.9058 -2.1377 C.2 1 noname 0.1807 12 C9 5.8254 2.8045 -0.9221 C.2 1 noname 0.0030 13 C10 5.1604 2.2560 -3.3654 C.3 1 noname -0.0521 14 O3 3.5599 -1.2646 -1.7733 O.3 1 noname -0.3818 15 C11 2.5634 6.9245 -0.6021 C.3 1 noname -0.0003 16 C12 1.3214 6.0261 1.1022 C.3 1 noname -0.0003 17 O4 4.3381 5.6030 -3.1603 O.2 1 noname -0.2689 18 C13 5.3862 5.1456 -1.1350 C.2 1 noname 0.1418 19 C14 6.0565 4.0969 -0.4761 C.2 1 noname 0.0646 20 C15 6.8260 1.8123 -0.4690 C.3 1 noname 0.0903 21 C16 4.0962 -2.5430 -1.4659 C.3 1 noname 0.0357 22 C17 2.4835 7.0852 -2.1216 C.3 1 noname -0.0521 23 C18 -0.0954 5.4613 1.2232 C.3 1 noname -0.0521 24 O5 5.6385 6.3588 -0.8842 O.2 1 noname -0.2743 25 C19 6.9890 4.4522 0.6565 C.3 1 noname -0.0041 26 O6 7.0913 0.5783 -1.1400 O.3 1 noname -0.2023 27 C20 7.2312 1.8558 1.0168 C.3 1 noname -0.0136 28 C21 7.7683 3.2745 1.3535 C.3 1 noname 0.0033 29 C22 6.3292 5.2629 1.8060 C.3 1 noname -0.0431 30 C23 7.7258 0.3266 -2.3242 C.2 1 noname 0.1405 31 C24 7.5213 3.4191 2.8801 C.3 1 noname 0.0602 32 C25 9.2628 3.3600 0.9292 C.3 1 noname -0.0565 33 C26 6.8543 4.7648 3.1507 C.3 1 noname -0.0258 34 O7 7.7894 -0.8677 -2.6852 O.2 1 noname -0.2548 35 C27 8.3446 1.3141 -3.2204 C.3 1 noname 0.0221 36 O8 8.6571 3.3334 3.7408 O.3 1 noname -0.3924 37 H1 3.4785 0.9971 -2.6723 H 1 noname 0.0643 38 H2 0.9902 4.0731 0.0707 H 1 noname 0.0756 39 H3 3.0999 3.5823 -2.9959 H 1 noname 0.0450 40 H4 5.3594 -0.3884 -1.8956 H 1 noname 0.0594 41 H5 4.4690 -0.3615 -0.2310 H 1 noname 0.0594 42 H6 5.2316 1.1931 -3.5966 H 1 noname 0.0241 43 H7 4.4336 2.7243 -4.0291 H 1 noname 0.0241 44 H8 6.1347 2.7243 -3.5053 H 1 noname 0.0241 45 H9 2.0816 7.7865 -0.1408 H 1 noname 0.0431 46 H10 3.5893 6.6676 -0.3384 H 1 noname 0.0431 47 H11 1.9780 5.4365 1.7420 H 1 noname 0.0431 48 H12 1.2677 7.1078 1.2257 H 1 noname 0.0431 49 H13 7.5070 2.2214 -1.2153 H 1 noname 0.0658 50 H14 4.1474 -2.6649 -0.3839 H 1 noname 0.0529 51 H15 3.4557 -3.3169 -1.8889 H 1 noname 0.0529 52 H16 5.0971 -2.6284 -1.8889 H 1 noname 0.0529 53 H17 2.4588 6.1014 -2.5902 H 1 noname 0.0243 54 H18 1.5786 7.6344 -2.3818 H 1 noname 0.0243 55 H19 3.3561 7.6344 -2.4752 H 1 noname 0.0243 56 H20 -0.3563 5.3573 2.2764 H 1 noname 0.0243 57 H21 -0.7991 6.1388 0.7398 H 1 noname 0.0243 58 H22 -0.1400 4.4854 0.7398 H 1 noname 0.0243 59 H23 7.6701 5.0573 0.0581 H 1 noname 0.0360 60 H24 6.3182 1.7146 1.5953 H 1 noname 0.0303 61 H25 8.0642 1.1628 1.1353 H 1 noname 0.0303 62 H26 6.6679 6.2941 1.7052 H 1 noname 0.0274 63 H27 5.2635 5.0350 1.7872 H 1 noname 0.0274 64 H28 6.9571 2.5400 3.1915 H 1 noname 0.0606 65 H29 9.8917 3.3960 1.8188 H 1 noname 0.0237 66 H30 9.5227 2.4834 0.3357 H 1 noname 0.0237 67 H31 9.4211 4.2605 0.3357 H 1 noname 0.0237 68 H32 7.6328 5.4559 3.4738 H 1 noname 0.0293 69 H33 5.9912 4.5787 3.7898 H 1 noname 0.0293 70 H34 8.8302 2.0891 -2.6273 H 1 noname 0.0336 71 H35 9.0853 0.8201 -3.8492 H 1 noname 0.0336 72 H36 7.5771 1.7653 -3.8492 H 1 noname 0.0336 73 H37 8.3676 3.3552 4.6558 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 28 25 1 30 25 29 1 31 26 30 1 32 27 28 1 33 31 28 1 34 28 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 31 33 1 40 5 37 1 41 6 38 1 42 7 39 1 43 9 40 1 44 9 41 1 45 13 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 25 59 1 63 27 60 1 64 27 61 1 65 29 62 1 66 29 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 35 70 1 74 35 71 1 75 35 72 1 76 36 73 1 @SUBSTRUCTURE 1 noname 1