@MOLECULE 86278173 120 119 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8115 -2.0042 -5.6225 O.3 1 noname -0.3743 2 O2 -6.8696 2.3385 -0.0816 O.3 1 noname -0.3743 3 O3 2.0211 0.1774 -2.1532 O.3 1 noname -0.3743 4 O4 -3.2283 6.2300 -3.5091 O.3 1 noname -0.3743 5 O5 -2.8902 -0.6023 -8.9888 O.3 1 noname -0.3736 6 O6 -9.8558 1.8321 -2.1137 O.3 1 noname -0.3736 7 O7 -4.3297 6.5217 -6.9739 O.3 1 noname -0.3736 8 O8 4.2404 1.7844 -4.5606 O.3 1 noname -0.3736 9 O9 -9.9345 3.2340 -5.4799 O.3 1 noname -0.3938 10 O10 3.1391 2.0761 -8.0254 O.3 1 noname -0.3938 11 O11 -4.4927 5.7072 -9.6639 O.3 1 noname -0.3938 12 O12 -3.5238 1.3555 -10.9102 O.3 1 noname -0.3938 13 N1 -3.6643 3.0070 -1.7746 N.3 1 noname -0.2969 14 N2 -1.5972 0.1019 -2.8519 N.3 1 noname -0.2969 15 C1 -3.3779 1.6278 -2.1660 C.3 1 noname 0.0112 16 C2 -1.8837 1.4811 -2.4605 C.3 1 noname 0.0112 17 C3 -0.1694 -0.0383 -3.1333 C.3 1 noname 0.0245 18 C4 -5.0921 3.1472 -1.4932 C.3 1 noname 0.0245 19 C5 -2.3653 -0.2343 -4.0496 C.3 1 noname 0.0245 20 C6 -3.2911 3.9098 -2.8623 C.3 1 noname 0.0245 21 C7 0.6344 0.3136 -1.8799 C.3 1 noname 0.0676 22 C8 -5.4828 2.2024 -0.3549 C.3 1 noname 0.0676 23 C9 -2.0655 -1.6777 -4.4592 C.3 1 noname 0.0676 24 C10 -3.5908 5.3531 -2.4526 C.3 1 noname 0.0676 25 C11 -2.4562 -2.6225 -3.3209 C.3 1 noname -0.0374 26 C12 0.2437 -0.6312 -0.7416 C.3 1 noname -0.0374 27 C13 -4.6790 2.5542 0.8985 C.3 1 noname -0.0374 28 C14 -2.7870 5.7050 -1.1992 C.3 1 noname -0.0374 29 C15 -7.6156 2.0120 -1.2449 C.3 1 noname 0.0731 30 C16 -3.9743 5.9035 -4.6724 C.3 1 noname 0.0731 31 C17 2.3837 1.0543 -3.2097 C.3 1 noname 0.0731 32 C18 -2.4490 -1.1273 -6.6789 C.3 1 noname 0.0731 33 C19 -9.1098 2.1587 -0.9504 C.3 1 noname 0.0782 34 C20 3.8779 0.9076 -3.5042 C.3 1 noname 0.0782 35 C21 -3.5837 6.8483 -5.8106 C.3 1 noname 0.0782 36 C22 -3.2528 -1.4792 -7.9323 C.3 1 noname 0.0782 37 C23 -2.9530 -2.9225 -8.3420 C.3 1 noname -0.0364 38 C24 -9.5004 1.2139 0.1879 C.3 1 noname -0.0364 39 C25 4.6817 1.2594 -2.2507 C.3 1 noname -0.0364 40 C26 -3.8834 8.2916 -5.4010 C.3 1 noname -0.0364 41 C27 3.4944 1.4579 -5.7239 C.3 1 noname 0.0703 42 C28 -9.4932 2.7090 -3.1701 C.3 1 noname 0.0703 43 C29 -3.1685 0.7373 -8.6086 C.3 1 noname 0.0703 44 C30 -4.0514 5.1821 -7.3541 C.3 1 noname 0.0703 45 C31 -2.7778 1.6821 -9.7469 C.3 1 noname 0.0666 46 C32 -10.2970 2.3572 -4.4235 C.3 1 noname 0.0666 47 C33 3.8851 2.4027 -6.8621 C.3 1 noname 0.0666 48 C34 -4.8552 4.8303 -8.6075 C.3 1 noname 0.0666 49 H1 -1.6054 2.1542 -3.2714 H 1 noname 0.0443 50 H2 -3.9505 1.3771 -3.0589 H 1 noname 0.0443 51 H3 -3.6562 0.9547 -1.3551 H 1 noname 0.0443 52 H4 -1.3110 1.7318 -1.5675 H 1 noname 0.0443 53 H5 -3.4298 -0.1298 -3.8398 H 1 noname 0.0457 54 H6 -2.0870 0.4388 -4.8605 H 1 noname 0.0457 55 H7 -3.8637 3.6591 -3.7552 H 1 noname 0.0457 56 H8 0.0441 -1.0666 -3.4251 H 1 noname 0.0457 57 H9 -2.2266 3.8053 -3.0721 H 1 noname 0.0457 58 H10 -5.6648 2.8965 -2.3861 H 1 noname 0.0457 59 H11 -5.3057 4.1754 -1.2013 H 1 noname 0.0457 60 H12 0.1089 0.6348 -3.9442 H 1 noname 0.0457 61 H13 -4.6553 5.4577 -2.2428 H 1 noname 0.0613 62 H14 -5.2692 1.1741 -0.6467 H 1 noname 0.0613 63 H15 0.4208 1.3418 -1.5881 H 1 noname 0.0613 64 H16 -1.0010 -1.7822 -4.6690 H 1 noname 0.0613 65 H17 -3.0653 5.0319 -0.3883 H 1 noname 0.0257 66 H18 -3.0006 6.7333 -0.9074 H 1 noname 0.0257 67 H19 -1.7225 5.6005 -1.4090 H 1 noname 0.0257 68 H20 -1.8835 -2.3718 -2.4280 H 1 noname 0.0257 69 H21 -3.5207 -2.5179 -3.1111 H 1 noname 0.0257 70 H22 -2.2426 -3.6507 -3.6128 H 1 noname 0.0257 71 H23 -0.8208 -0.5267 -0.5318 H 1 noname 0.0257 72 H24 0.4573 -1.6595 -1.0335 H 1 noname 0.0257 73 H25 0.8164 -0.3806 0.1513 H 1 noname 0.0257 74 H26 -3.6145 2.4497 0.6887 H 1 noname 0.0257 75 H27 -4.9573 1.8811 1.7094 H 1 noname 0.0257 76 H28 -4.8925 3.5825 1.1903 H 1 noname 0.0257 77 H29 1.8111 0.8036 -4.1026 H 1 noname 0.0593 78 H30 -7.4020 0.9837 -1.5367 H 1 noname 0.0593 79 H31 -7.3373 2.6851 -2.0558 H 1 noname 0.0593 80 H32 2.1701 2.0825 -2.9178 H 1 noname 0.0593 81 H33 -2.6626 -0.0991 -6.3871 H 1 noname 0.0593 82 H34 -1.3845 -1.2319 -6.8887 H 1 noname 0.0593 83 H35 -5.0388 6.0080 -4.4626 H 1 noname 0.0593 84 H36 -3.7607 4.8752 -4.9642 H 1 noname 0.0593 85 H37 4.0915 -0.1207 -3.7960 H 1 noname 0.0624 86 H38 -9.3233 3.1870 -0.6585 H 1 noname 0.0624 87 H39 -2.5192 6.7437 -6.0204 H 1 noname 0.0624 88 H40 -4.3173 -1.3747 -7.7225 H 1 noname 0.0624 89 H41 -8.9278 1.4646 1.0809 H 1 noname 0.0257 90 H42 -3.3108 8.5423 -4.5081 H 1 noname 0.0257 91 H43 -3.2313 -3.5956 -7.5310 H 1 noname 0.0257 92 H44 -3.5256 -3.1732 -9.2349 H 1 noname 0.0257 93 H45 -1.8885 -3.0270 -8.5518 H 1 noname 0.0257 94 H46 -4.9479 8.3961 -5.1912 H 1 noname 0.0257 95 H47 -3.6051 8.9647 -6.2119 H 1 noname 0.0257 96 H48 -10.5649 1.3184 0.3977 H 1 noname 0.0257 97 H49 -9.2868 0.1856 -0.1039 H 1 noname 0.0257 98 H50 4.4034 0.5863 -1.4398 H 1 noname 0.0257 99 H51 4.4681 2.2877 -1.9589 H 1 noname 0.0257 100 H52 5.7462 1.1549 -2.4606 H 1 noname 0.0257 101 H53 -4.2329 0.8418 -8.3988 H 1 noname 0.0590 102 H54 2.4299 1.5624 -5.5141 H 1 noname 0.0590 103 H55 3.7080 0.4296 -6.0157 H 1 noname 0.0590 104 H56 -9.7068 3.7373 -2.8783 H 1 noname 0.0590 105 H57 -8.4287 2.6045 -3.3799 H 1 noname 0.0590 106 H58 -4.3297 4.5090 -6.5432 H 1 noname 0.0590 107 H59 -2.9869 5.0776 -7.5639 H 1 noname 0.0590 108 H60 -2.5958 0.9879 -7.7157 H 1 noname 0.0590 109 H61 -5.9197 4.9348 -8.3977 H 1 noname 0.0587 110 H62 -4.6417 3.8020 -8.8993 H 1 noname 0.0587 111 H63 -11.3615 2.4617 -4.2137 H 1 noname 0.0587 112 H64 -10.0835 1.3289 -4.7153 H 1 noname 0.0587 113 H65 3.6715 3.4309 -6.5703 H 1 noname 0.0587 114 H66 4.9496 2.2982 -7.0720 H 1 noname 0.0587 115 H67 -2.9914 2.7103 -9.4551 H 1 noname 0.0587 116 H68 -1.7133 1.5775 -9.9567 H 1 noname 0.0587 117 H69 -3.2736 1.9607 -11.6393 H 1 noname 0.2101 118 H70 -5.0075 5.4818 -10.4668 H 1 noname 0.2101 119 H71 -10.4493 3.0087 -6.2828 H 1 noname 0.2101 120 H72 3.3893 2.6813 -8.7545 H 1 noname 0.2101 @BOND 1 1 23 1 2 1 32 1 3 2 22 1 4 2 29 1 5 3 21 1 6 3 31 1 7 4 24 1 8 4 30 1 9 5 36 1 10 5 43 1 11 6 33 1 12 6 42 1 13 7 35 1 14 7 44 1 15 8 34 1 16 8 41 1 17 9 46 1 18 9 119 1 19 10 47 1 20 10 120 1 21 11 48 1 22 11 118 1 23 12 45 1 24 12 117 1 25 13 15 1 26 13 18 1 27 13 20 1 28 14 16 1 29 14 17 1 30 14 19 1 31 15 16 1 32 15 50 1 33 15 51 1 34 16 49 1 35 16 52 1 36 17 21 1 37 17 56 1 38 17 60 1 39 18 22 1 40 18 58 1 41 18 59 1 42 19 23 1 43 19 53 1 44 19 54 1 45 20 24 1 46 20 55 1 47 20 57 1 48 21 26 1 49 21 63 1 50 22 27 1 51 22 62 1 52 23 25 1 53 23 64 1 54 24 28 1 55 24 61 1 56 25 68 1 57 25 69 1 58 25 70 1 59 26 71 1 60 26 72 1 61 26 73 1 62 27 74 1 63 27 75 1 64 27 76 1 65 28 65 1 66 28 66 1 67 28 67 1 68 29 33 1 69 29 78 1 70 29 79 1 71 30 35 1 72 30 83 1 73 30 84 1 74 31 34 1 75 31 77 1 76 31 80 1 77 32 36 1 78 32 81 1 79 32 82 1 80 33 38 1 81 33 86 1 82 34 39 1 83 34 85 1 84 35 40 1 85 35 87 1 86 36 37 1 87 36 88 1 88 37 91 1 89 37 92 1 90 37 93 1 91 38 89 1 92 38 96 1 93 38 97 1 94 39 98 1 95 39 99 1 96 39 100 1 97 40 90 1 98 40 94 1 99 40 95 1 100 41 47 1 101 41 102 1 102 41 103 1 103 42 46 1 104 42 104 1 105 42 105 1 106 43 45 1 107 43 101 1 108 43 108 1 109 44 48 1 110 44 106 1 111 44 107 1 112 45 115 1 113 45 116 1 114 46 111 1 115 46 112 1 116 47 113 1 117 47 114 1 118 48 109 1 119 48 110 1 @SUBSTRUCTURE 1 noname 1