@MOLECULE 102180067 128 127 1 SMALL USER_CHARGES @ATOM 1 O1 3.4434 -1.4413 9.6180 O.3 1 noname -0.2071 2 O2 -4.6659 4.3437 0.3836 O.3 1 noname -0.2071 3 O3 -5.9900 5.3266 -1.1503 O.2 1 noname -0.2542 4 O4 4.7675 -2.4242 11.1519 O.2 1 noname -0.2542 5 C1 12.6481 1.3003 8.5905 C.3 1 noname -0.0533 6 C2 -13.8706 1.6021 1.4111 C.3 1 noname -0.0533 7 C3 -15.2170 2.1715 1.8628 C.3 1 noname -0.0533 8 C4 13.9945 0.7309 8.1388 C.3 1 noname -0.0533 9 C5 -12.8479 2.7350 1.3040 C.3 1 noname -0.0533 10 C6 11.6254 0.1674 8.6976 C.3 1 noname -0.0533 11 C7 -16.2397 1.0387 1.9699 C.3 1 noname -0.0533 12 C8 15.0172 1.8637 8.0317 C.3 1 noname -0.0533 13 C9 10.2790 0.7368 9.1493 C.3 1 noname -0.0533 14 C10 -11.5015 2.1656 0.8523 C.3 1 noname -0.0533 15 C11 -17.5861 1.6081 2.4216 C.3 1 noname -0.0533 16 C12 16.3636 1.2943 7.5800 C.3 1 noname -0.0533 17 C13 9.2562 -0.3960 9.2563 C.3 1 noname -0.0533 18 C14 -10.4787 3.2984 0.7453 C.3 1 noname -0.0533 19 C15 -18.6089 0.4752 2.5287 C.3 1 noname -0.0533 20 C16 17.3863 2.4272 7.4729 C.3 1 noname -0.0533 21 C17 -9.1324 2.7290 0.2936 C.3 1 noname -0.0528 22 C18 7.9099 0.1734 9.7080 C.3 1 noname -0.0528 23 C19 18.7327 1.8577 7.0212 C.3 1 noname -0.0533 24 C20 -19.9552 1.0447 2.9804 C.3 1 noname -0.0533 25 C21 -8.1096 3.8619 0.1865 C.3 1 noname -0.0439 26 C22 6.8871 -0.9595 9.8151 C.3 1 noname -0.0439 27 C23 0.0544 1.5559 5.3630 C.3 1 noname -0.0533 28 C24 -1.2769 1.3465 4.6386 C.3 1 noname -0.0533 29 C25 -20.9780 -0.0882 3.0875 C.3 1 noname -0.0535 30 C26 19.7555 2.9906 6.9141 C.3 1 noname -0.0535 31 C27 -1.5250 2.5131 3.6803 C.3 1 noname -0.0532 32 C28 0.3025 0.3893 6.3213 C.3 1 noname -0.0532 33 C29 -2.8562 2.3037 2.9558 C.3 1 noname -0.0511 34 C30 1.6337 0.5987 7.0458 C.3 1 noname -0.0511 35 C31 5.5408 -0.3901 10.2668 C.3 1 noname 0.0337 36 C32 -6.7633 3.2925 -0.2652 C.3 1 noname 0.0337 37 C33 -3.1044 3.4703 1.9975 C.3 1 noname -0.0289 38 C34 1.8819 -0.5679 8.0041 C.3 1 noname -0.0289 39 C35 -22.3243 0.4812 3.5392 C.3 1 noname -0.0561 40 C36 21.1018 2.4212 6.4624 C.3 1 noname -0.0561 41 C37 -4.4356 3.2609 1.2730 C.3 1 noname 0.0564 42 C38 3.2131 -0.3585 8.7286 C.3 1 noname 0.0564 43 C39 -5.7873 4.3735 -0.3674 C.2 1 noname 0.1399 44 C40 4.5648 -1.4711 10.3690 C.2 1 noname 0.1399 45 C41 -23.3471 -0.6516 3.6463 C.3 1 noname -0.0654 46 C42 22.1246 3.5540 6.3553 C.3 1 noname -0.0654 47 H1 12.3019 2.0348 7.8633 H 1 noname 0.0266 48 H2 12.7638 1.7785 9.5631 H 1 noname 0.0266 49 H3 -13.9863 1.1239 0.4385 H 1 noname 0.0266 50 H4 -13.5244 0.8676 2.1383 H 1 noname 0.0266 51 H5 -15.5632 2.9061 1.1357 H 1 noname 0.0266 52 H6 -15.1013 2.6498 2.8355 H 1 noname 0.0266 53 H7 13.8788 0.2526 7.1661 H 1 noname 0.0266 54 H8 14.3407 -0.0037 8.8659 H 1 noname 0.0266 55 H9 11.5097 -0.3108 7.7249 H 1 noname 0.0266 56 H10 -13.1941 3.4695 0.5769 H 1 noname 0.0266 57 H11 -12.7322 3.2132 2.2767 H 1 noname 0.0266 58 H12 11.9715 -0.5671 9.4247 H 1 noname 0.0266 59 H13 14.6710 2.5982 7.3046 H 1 noname 0.0266 60 H14 15.1329 2.3419 9.0043 H 1 noname 0.0266 61 H15 -16.3554 0.5605 0.9973 H 1 noname 0.0266 62 H16 -15.8935 0.3042 2.6971 H 1 noname 0.0266 63 H17 -11.6172 1.6874 -0.1203 H 1 noname 0.0266 64 H18 -11.1553 1.4310 1.5795 H 1 noname 0.0266 65 H19 9.9328 1.4714 8.4221 H 1 noname 0.0266 66 H20 10.3947 1.2150 10.1219 H 1 noname 0.0266 67 H21 -17.9323 2.3426 1.6945 H 1 noname 0.0266 68 H22 16.2479 0.8161 6.6073 H 1 noname 0.0266 69 H23 -17.4704 2.0863 3.3943 H 1 noname 0.0266 70 H24 16.7098 0.5598 8.3071 H 1 noname 0.0266 71 H25 9.1406 -0.8742 8.2837 H 1 noname 0.0266 72 H26 9.6024 -1.1306 9.9835 H 1 noname 0.0266 73 H27 -10.8249 4.0330 0.0181 H 1 noname 0.0266 74 H28 -10.3631 3.7766 1.7179 H 1 noname 0.0266 75 H29 -18.7245 -0.0030 1.5561 H 1 noname 0.0266 76 H30 -18.2627 -0.2593 3.2558 H 1 noname 0.0266 77 H31 17.0402 3.1617 6.7458 H 1 noname 0.0266 78 H32 17.5020 2.9054 8.4455 H 1 noname 0.0266 79 H33 7.5637 0.9079 8.9809 H 1 noname 0.0267 80 H34 8.0256 0.6516 10.6807 H 1 noname 0.0267 81 H35 -9.2481 2.2508 -0.6791 H 1 noname 0.0267 82 H36 -8.7862 1.9945 1.0207 H 1 noname 0.0267 83 H37 18.6170 1.3795 6.0486 H 1 noname 0.0266 84 H38 19.0789 1.1232 7.7483 H 1 noname 0.0266 85 H39 -20.3014 1.7792 2.2533 H 1 noname 0.0266 86 H40 -19.8395 1.5229 3.9530 H 1 noname 0.0266 87 H41 6.7715 -1.4377 8.8425 H 1 noname 0.0272 88 H42 7.2333 -1.6940 10.5423 H 1 noname 0.0272 89 H43 -8.4558 4.5964 -0.5407 H 1 noname 0.0272 90 H44 -7.9940 4.3401 1.1591 H 1 noname 0.0272 91 H45 0.0184 2.4880 5.9270 H 1 noname 0.0266 92 H46 0.8619 1.6041 4.6325 H 1 noname 0.0266 93 H47 -2.0844 1.2983 5.3691 H 1 noname 0.0266 94 H48 -1.2409 0.4144 4.0746 H 1 noname 0.0266 95 H49 19.4093 3.7251 6.1870 H 1 noname 0.0266 96 H50 19.8711 3.4688 7.8868 H 1 noname 0.0266 97 H51 -21.0936 -0.5664 2.1148 H 1 noname 0.0266 98 H52 -20.6318 -0.8227 3.8146 H 1 noname 0.0266 99 H53 -1.5609 3.4452 4.2442 H 1 noname 0.0266 100 H54 -0.7175 2.5613 2.9498 H 1 noname 0.0266 101 H55 -0.5050 0.3411 7.0518 H 1 noname 0.0266 102 H56 0.3384 -0.5428 5.7574 H 1 noname 0.0266 103 H57 -3.6638 2.2555 3.6863 H 1 noname 0.0267 104 H58 -2.8203 1.3716 2.3919 H 1 noname 0.0267 105 H59 1.5978 1.5308 7.6097 H 1 noname 0.0267 106 H60 2.4413 0.6469 6.3153 H 1 noname 0.0267 107 H61 5.1946 0.3445 9.5397 H 1 noname 0.0372 108 H62 -6.8790 2.8142 -1.2379 H 1 noname 0.0372 109 H63 -6.4171 2.5579 0.4619 H 1 noname 0.0372 110 H64 5.6565 0.0882 11.2395 H 1 noname 0.0372 111 H65 -3.1403 4.4024 2.5614 H 1 noname 0.0290 112 H66 -2.2968 3.5186 1.2670 H 1 noname 0.0290 113 H67 1.0743 -0.6162 8.7346 H 1 noname 0.0290 114 H68 1.9178 -1.5000 7.4402 H 1 noname 0.0290 115 H69 -22.6705 1.2157 2.8121 H 1 noname 0.0264 116 H70 -22.2086 0.9594 4.5118 H 1 noname 0.0264 117 H71 20.9861 1.9430 5.4898 H 1 noname 0.0264 118 H72 21.4480 1.6867 7.1896 H 1 noname 0.0264 119 H73 -5.2432 3.2127 2.0035 H 1 noname 0.0573 120 H74 -4.3997 2.3289 0.7091 H 1 noname 0.0573 121 H75 3.1772 0.5735 9.2925 H 1 noname 0.0573 122 H76 4.0207 -0.3103 7.9981 H 1 noname 0.0573 123 H77 23.0837 3.1484 6.0335 H 1 noname 0.0230 124 H78 21.7784 4.2886 5.6282 H 1 noname 0.0230 125 H79 -24.3062 -0.2460 3.9681 H 1 noname 0.0230 126 H80 22.2402 4.0323 7.3280 H 1 noname 0.0230 127 H81 -23.4628 -1.1299 2.6736 H 1 noname 0.0230 128 H82 -23.0009 -1.3862 4.3734 H 1 noname 0.0230 @BOND 1 1 42 1 2 1 44 1 3 2 41 1 4 2 43 1 5 3 43 2 6 4 44 2 7 5 8 1 8 5 10 1 9 5 47 1 10 5 48 1 11 6 7 1 12 6 9 1 13 6 49 1 14 6 50 1 15 7 11 1 16 7 51 1 17 7 52 1 18 8 12 1 19 8 53 1 20 8 54 1 21 9 14 1 22 9 56 1 23 9 57 1 24 10 13 1 25 10 55 1 26 10 58 1 27 11 15 1 28 11 61 1 29 11 62 1 30 12 16 1 31 12 59 1 32 12 60 1 33 13 17 1 34 13 65 1 35 13 66 1 36 14 18 1 37 14 63 1 38 14 64 1 39 15 19 1 40 15 67 1 41 15 69 1 42 16 20 1 43 16 68 1 44 16 70 1 45 17 22 1 46 17 71 1 47 17 72 1 48 18 21 1 49 18 73 1 50 18 74 1 51 19 24 1 52 19 75 1 53 19 76 1 54 20 23 1 55 20 77 1 56 20 78 1 57 21 25 1 58 21 81 1 59 21 82 1 60 22 26 1 61 22 79 1 62 22 80 1 63 23 30 1 64 23 83 1 65 23 84 1 66 24 29 1 67 24 85 1 68 24 86 1 69 25 36 1 70 25 89 1 71 25 90 1 72 26 35 1 73 26 87 1 74 26 88 1 75 27 28 1 76 27 32 1 77 27 91 1 78 27 92 1 79 28 31 1 80 28 93 1 81 28 94 1 82 29 39 1 83 29 97 1 84 29 98 1 85 30 40 1 86 30 95 1 87 30 96 1 88 31 33 1 89 31 99 1 90 31 100 1 91 32 34 1 92 32 101 1 93 32 102 1 94 33 37 1 95 33 103 1 96 33 104 1 97 34 38 1 98 34 105 1 99 34 106 1 100 35 44 1 101 35 107 1 102 35 110 1 103 36 43 1 104 36 108 1 105 36 109 1 106 37 41 1 107 37 111 1 108 37 112 1 109 38 42 1 110 38 113 1 111 38 114 1 112 39 45 1 113 39 115 1 114 39 116 1 115 40 46 1 116 40 117 1 117 40 118 1 118 41 119 1 119 41 120 1 120 42 121 1 121 42 122 1 122 45 125 1 123 45 127 1 124 45 128 1 125 46 123 1 126 46 124 1 127 46 126 1 @SUBSTRUCTURE 1 noname 1