@MOLECULE 21058 86 91 1 SMALL USER_CHARGES @ATOM 1 O1 2.3164 2.1348 -1.8801 O.2 1 noname -0.2567 2 C1 1.2631 2.1610 -1.2075 C.2 1 noname 0.1067 3 O2 0.1252 1.3322 -1.4554 O.3 1 noname -0.2022 4 C2 1.0360 3.0355 -0.0746 C.2 1 noname 0.0669 5 C3 -0.0276 0.4804 -0.3094 C.3 1 noname 0.1011 6 C4 1.3331 4.2700 -0.4482 C.2 1 noname -0.0799 7 C5 0.6021 2.3818 1.1929 C.3 1 noname 0.0695 8 C6 -0.5447 1.2893 0.9749 C.3 1 noname 0.0354 9 C7 -0.5516 -0.8805 -0.8222 C.3 1 noname 0.0741 10 N1 1.4463 5.4691 -0.0020 N.3 1 noname -0.1511 11 C8 0.2113 3.3129 2.3802 C.2 1 noname 0.1807 12 C9 -1.9144 1.9540 0.9324 C.2 1 noname 0.0030 13 C10 -0.4321 0.3108 2.1900 C.3 1 noname -0.0521 14 O3 0.3835 -1.4338 -1.7364 O.3 1 noname -0.3818 15 C11 1.2363 5.9721 1.3366 C.3 1 noname 0.0154 16 C12 2.0069 6.1709 -1.1141 C.3 1 noname 0.0154 17 O4 0.8906 3.4743 3.4170 O.2 1 noname -0.2689 18 C13 -1.1351 4.0060 2.0900 C.2 1 noname 0.1418 19 C14 -2.1508 3.2502 1.3538 C.2 1 noname 0.0646 20 C15 -3.1236 1.1847 0.5714 C.3 1 noname 0.0903 21 C16 -0.0978 -2.6839 -2.2074 C.3 1 noname 0.0357 22 C17 1.6105 7.4589 1.4590 C.3 1 noname 0.0118 23 C18 3.1636 7.0108 -0.5430 C.3 1 noname 0.0118 24 O5 -1.3529 5.1764 2.4712 O.2 1 noname -0.2743 25 C19 -3.4408 4.0012 1.1623 C.3 1 noname -0.0041 26 O6 -3.0847 -0.1889 0.2627 O.3 1 noname -0.2023 27 C20 -4.0762 1.9608 -0.3595 C.3 1 noname -0.0136 28 N2 2.7911 7.8558 0.6371 N.3 1 noname -0.2964 29 C21 -4.5742 3.2301 0.3920 C.3 1 noname 0.0033 30 C22 -3.3140 5.3797 0.4566 C.3 1 noname -0.0431 31 C23 -3.7931 -1.0676 1.0033 C.2 1 noname 0.1405 32 C24 3.9558 8.0210 1.5052 C.3 1 noname 0.0235 33 C25 -5.0994 4.1837 -0.7199 C.3 1 noname 0.0602 34 C26 -5.6653 2.8136 1.4216 C.3 1 noname -0.0565 35 C27 -4.4516 5.5552 -0.5429 C.3 1 noname -0.0258 36 O7 -3.7585 -2.2867 0.7292 O.2 1 noname -0.2548 37 C28 -4.5997 -0.5939 2.1243 C.3 1 noname 0.0221 38 C29 3.6815 9.0581 2.4955 C.2 1 noname -0.0487 39 O8 -6.5120 4.3899 -0.8076 O.3 1 noname -0.3924 40 C30 4.6480 9.3937 3.4364 C.2 1 noname -0.0531 41 C31 2.4537 9.7098 2.4975 C.2 1 noname -0.0531 42 C32 4.3868 10.3811 4.3793 C.2 1 noname -0.0595 43 C33 2.1925 10.6971 3.4404 C.2 1 noname -0.0595 44 C34 3.1591 11.0328 4.3813 C.2 1 noname -0.0613 45 H1 0.9315 0.1567 0.0949 H 1 noname 0.0643 46 H2 1.5713 4.3158 -1.5109 H 1 noname 0.0756 47 H3 1.5686 1.9507 1.4539 H 1 noname 0.0450 48 H4 -0.5771 -1.5744 0.0181 H 1 noname 0.0594 49 H5 -1.4533 -0.6999 -1.4073 H 1 noname 0.0594 50 H6 -0.4653 -0.7183 1.8321 H 1 noname 0.0241 51 H7 0.5099 0.4843 2.7102 H 1 noname 0.0241 52 H8 -1.2625 0.4843 2.8745 H 1 noname 0.0241 53 H9 0.1623 5.8922 1.5044 H 1 noname 0.0447 54 H10 1.9291 5.4099 1.9628 H 1 noname 0.0447 55 H11 2.4209 5.4123 -1.7784 H 1 noname 0.0447 56 H12 1.2301 6.8455 -1.4742 H 1 noname 0.0447 57 H13 -3.4654 0.9862 1.5872 H 1 noname 0.0658 58 H14 -0.3435 -3.3219 -1.3585 H 1 noname 0.0529 59 H15 -0.9903 -2.5249 -2.8127 H 1 noname 0.0529 60 H16 0.6708 -3.1645 -2.8127 H 1 noname 0.0529 61 H17 0.7727 8.0217 1.0473 H 1 noname 0.0444 62 H18 1.9161 7.6150 2.4935 H 1 noname 0.0444 63 H19 3.8985 6.3001 -0.1649 H 1 noname 0.0444 64 H20 3.4414 7.7182 -1.3244 H 1 noname 0.0444 65 H21 -3.6744 4.1194 2.2204 H 1 noname 0.0360 66 H22 -3.4812 2.3014 -1.2069 H 1 noname 0.0303 67 H23 -4.9448 1.3233 -0.5247 H 1 noname 0.0303 68 H24 -3.4558 6.1439 1.2208 H 1 noname 0.0274 69 H25 -2.3934 5.3564 -0.1266 H 1 noname 0.0274 70 H26 4.0752 7.0866 2.0536 H 1 noname 0.0481 71 H27 4.7663 8.3921 0.8779 H 1 noname 0.0481 72 H28 -4.9094 3.6889 -1.6723 H 1 noname 0.0606 73 H29 -5.2849 2.9588 2.4328 H 1 noname 0.0237 74 H30 -6.5547 3.4267 1.2765 H 1 noname 0.0237 75 H31 -5.9200 1.7638 1.2765 H 1 noname 0.0237 76 H32 -5.1921 6.2077 -0.0803 H 1 noname 0.0293 77 H33 -4.0045 5.8297 -1.4983 H 1 noname 0.0293 78 H34 -4.9951 -1.4482 2.6739 H 1 noname 0.0336 79 H35 -3.9806 0.0100 2.7878 H 1 noname 0.0336 80 H36 -5.4255 0.0100 1.7482 H 1 noname 0.0336 81 H37 -6.8830 4.4441 0.0762 H 1 noname 0.2104 82 H38 5.6108 8.8827 3.4349 H 1 noname 0.0626 83 H39 1.6958 9.4466 1.7597 H 1 noname 0.0626 84 H40 5.1447 10.6443 5.1171 H 1 noname 0.0622 85 H41 1.2297 11.2082 3.4420 H 1 noname 0.0622 86 H42 2.9542 11.8071 5.1206 H 1 noname 0.0622 @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 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 1 42 33 39 1 43 33 35 1 44 38 40 2 45 38 41 1 46 40 42 1 47 41 43 2 48 42 44 2 49 43 44 1 50 5 45 1 51 6 46 1 52 7 47 1 53 9 48 1 54 9 49 1 55 13 50 1 56 13 51 1 57 13 52 1 58 15 53 1 59 15 54 1 60 16 55 1 61 16 56 1 62 20 57 1 63 21 58 1 64 21 59 1 65 21 60 1 66 22 61 1 67 22 62 1 68 23 63 1 69 23 64 1 70 25 65 1 71 27 66 1 72 27 67 1 73 30 68 1 74 30 69 1 75 32 70 1 76 32 71 1 77 33 72 1 78 34 73 1 79 34 74 1 80 34 75 1 81 35 76 1 82 35 77 1 83 37 78 1 84 37 79 1 85 37 80 1 86 39 81 1 87 40 82 1 88 41 83 1 89 42 84 1 90 43 85 1 91 44 86 1 @SUBSTRUCTURE 1 noname 1