@MOLECULE 91800030 143 147 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.8747 0.3726 6.6641 Cl 1 noname -0.0846 2 O1 6.5637 5.6110 4.4148 O.2 1 noname -0.2899 3 O2 12.5079 4.8177 9.3407 O.2 1 noname -0.2898 4 O3 10.0799 5.1523 1.6298 O.2 1 noname -0.2898 5 O4 12.1717 6.5530 6.2765 O.2 1 noname -0.2893 6 O5 3.7524 1.6046 3.2705 O.2 1 noname -0.2899 7 O6 11.9721 7.8535 3.6561 O.3 1 noname -0.3941 8 O7 10.2129 1.8269 11.1990 O.3 1 noname -0.2138 9 O8 10.9814 -0.0653 10.2494 O.2 1 noname -0.2494 10 O9 1.5919 6.6400 3.7829 O.2 1 noname -0.2972 11 O10 5.0580 8.5000 6.6081 O.3 1 noname -0.2861 12 N1 7.1629 5.2029 2.2629 N.3 1 noname -0.0660 13 N2 11.4157 2.9028 8.7113 N.3 1 noname -0.0655 14 N3 4.4590 3.7546 3.0597 N.3 1 noname -0.0660 15 N4 10.6015 4.9955 6.6083 N.3 1 noname -0.0654 16 N5 9.8570 5.9239 3.7592 N.3 1 noname -0.0648 17 N6 1.7942 4.4906 3.2127 N.3 1 noname -0.0729 18 N7 16.4780 0.7765 5.4780 N.2 1 noname -0.2616 19 N8 4.8053 8.5834 0.1597 N.2 1 noname -0.2528 20 N9 18.0991 0.3940 3.9821 N.3 1 noname -0.1228 21 N10 17.6514 2.5069 4.6774 N.3 1 noname -0.1228 22 C1 5.7859 3.5620 3.4842 C.3 1 noname 0.0918 23 C2 10.5733 5.1454 8.0474 C.3 1 noname 0.0918 24 C3 8.0188 6.3783 2.1437 C.3 1 noname 0.0918 25 C4 12.0843 1.9633 9.5534 C.3 1 noname 0.0999 26 C5 12.8623 1.0408 8.7316 C.3 1 noname -0.0276 27 C6 5.8302 2.9707 4.9305 C.3 1 noname -0.0035 28 C7 11.1959 5.6283 4.2461 C.3 1 noname 0.1109 29 C8 13.8962 1.8264 7.9224 C.3 1 noname -0.0495 30 C9 9.1072 4.9636 8.5385 C.3 1 noname -0.0035 31 C10 2.1849 3.2861 2.4946 C.3 1 noname 0.0917 32 C11 8.0345 6.7511 0.5863 C.3 1 noname -0.0019 33 C12 6.5031 4.8681 3.4054 C.2 1 noname 0.0495 34 C13 11.5647 4.2552 8.7297 C.2 1 noname 0.0498 35 C14 9.3936 5.7910 2.4673 C.2 1 noname 0.0500 36 C15 1.1378 2.1612 2.6872 C.3 1 noname -0.0034 37 C16 14.7115 0.8597 7.0612 C.3 1 noname -0.0333 38 C17 11.3560 5.7514 5.7465 C.2 1 noname 0.0505 39 C18 3.4992 2.8014 2.9708 C.2 1 noname 0.0495 40 C19 7.1451 2.5343 5.4312 C.2 1 noname -0.0499 41 C20 8.0633 5.9322 8.0492 C.2 1 noname -0.0660 42 C21 12.2431 6.4723 3.4680 C.3 1 noname 0.0675 43 C22 -0.1620 2.5242 2.1323 C.2 1 noname -0.0488 44 C23 6.7220 7.1504 0.0625 C.2 1 noname -0.0191 45 C24 11.0505 1.1777 10.3627 C.2 1 noname 0.1440 46 C25 15.7453 1.6453 6.2519 C.3 1 noname 0.0418 47 C26 -1.1018 3.0917 3.0110 C.2 1 noname -0.0422 48 C27 -0.4448 2.3861 0.7562 C.2 1 noname -0.0514 49 C28 8.2875 2.5354 4.5927 C.2 1 noname -0.0461 50 C29 7.2847 2.1292 6.7803 C.2 1 noname -0.0461 51 C30 8.3483 7.0043 7.1608 C.2 1 noname -0.0475 52 C31 6.7164 5.7909 8.4718 C.2 1 noname -0.0475 53 C32 -2.3431 3.5285 2.5208 C.2 1 noname -0.0394 54 C33 -2.6503 3.3814 1.1381 C.2 1 noname -0.0404 55 C34 6.1277 6.4393 -1.0036 C.2 1 noname -0.0364 56 C35 6.0278 8.2424 0.6306 C.2 1 noname 0.0021 57 C36 -1.6905 2.8154 0.2665 C.2 1 noname -0.0459 58 C37 1.9744 5.8177 2.9193 C.2 1 noname 0.0390 59 C38 7.3288 7.8211 6.6378 C.2 1 noname -0.0312 60 C39 5.7039 6.6572 8.0111 C.2 1 noname -0.0312 61 C40 9.4964 2.0046 5.0352 C.2 1 noname -0.0257 62 C41 8.5018 1.5578 7.2054 C.2 1 noname -0.0257 63 C42 -3.2776 4.1114 3.4019 C.2 1 noname -0.0474 64 C43 6.0085 7.6628 7.0790 C.2 1 noname -0.0019 65 C44 9.5606 1.3787 6.2904 C.2 1 noname -0.0126 66 C45 -3.9174 3.8013 0.6757 C.2 1 noname -0.0476 67 C46 4.8533 6.8218 -1.4589 C.2 1 noname -0.0254 68 C47 17.4010 1.2217 4.7195 C.2 1 noname -0.1366 69 C48 2.6042 6.3791 1.7222 C.3 1 noname 0.0095 70 C49 -4.5341 4.5195 2.9278 C.2 1 noname -0.0569 71 C50 4.2029 7.9122 -0.8518 C.2 1 noname -0.0028 72 C51 -4.8561 4.3586 1.5672 C.2 1 noname -0.0570 73 C52 17.4708 0.2358 2.7298 C.3 1 noname -0.0005 74 C53 18.9845 2.7393 5.0735 C.3 1 noname -0.0005 75 C54 19.2768 4.2403 5.0244 C.3 1 noname -0.0522 76 C55 18.2861 -0.7309 1.8686 C.3 1 noname -0.0522 77 H1 6.2154 2.8419 2.7720 H 1 noname 0.0569 78 H2 10.7971 6.1767 8.3436 H 1 noname 0.0569 79 H3 7.6903 7.2835 2.8739 H 1 noname 0.0569 80 H4 12.7505 2.4946 10.2332 H 1 noname 0.0578 81 H5 12.1962 0.5095 8.0518 H 1 noname 0.0288 82 H6 13.3728 0.3236 9.3745 H 1 noname 0.0288 83 H7 5.1202 2.1473 5.0082 H 1 noname 0.0337 84 H8 5.4263 3.6927 5.6402 H 1 noname 0.0337 85 H9 11.4293 4.5947 3.9990 H 1 noname 0.0590 86 H10 13.3857 2.5436 7.2795 H 1 noname 0.0268 87 H11 14.5623 2.3577 8.6022 H 1 noname 0.0268 88 H12 8.7800 3.9438 8.3359 H 1 noname 0.0337 89 H13 9.0824 5.0392 9.6256 H 1 noname 0.0337 90 H14 2.2657 3.4851 1.4205 H 1 noname 0.0569 91 H15 8.4118 5.9038 0.0137 H 1 noname 0.0337 92 H16 8.6914 7.6183 0.5185 H 1 noname 0.0337 93 H17 7.0910 4.6141 1.4995 H 1 noname 0.1319 94 H18 10.7477 2.5634 8.1059 H 1 noname 0.1319 95 H19 4.2225 4.6473 2.7887 H 1 noname 0.1319 96 H20 10.0336 4.3101 6.2281 H 1 noname 0.1319 97 H21 1.0311 1.9422 3.7496 H 1 noname 0.0337 98 H22 1.5260 1.3123 2.1244 H 1 noname 0.0337 99 H23 14.0453 0.3284 6.3814 H 1 noname 0.0285 100 H24 15.2219 0.1425 7.7040 H 1 noname 0.0285 101 H25 9.2088 6.2281 4.4139 H 1 noname 0.1319 102 H26 12.1867 6.2323 2.4062 H 1 noname 0.0585 103 H27 13.2421 6.2442 3.8395 H 1 noname 0.0585 104 H28 15.2348 2.3624 5.6091 H 1 noname 0.0515 105 H29 16.4114 2.1765 6.9317 H 1 noname 0.0515 106 H30 1.3493 4.3437 4.0558 H 1 noname 0.1318 107 H31 -0.8816 3.2195 4.0081 H 1 noname 0.0632 108 H32 0.2481 2.0007 0.1005 H 1 noname 0.0625 109 H33 8.2780 2.8932 3.6353 H 1 noname 0.0626 110 H34 6.5106 2.2186 7.4559 H 1 noname 0.0626 111 H35 9.3039 7.2145 6.8716 H 1 noname 0.0626 112 H36 6.4517 5.0571 9.1257 H 1 noname 0.0626 113 H37 6.6007 5.6453 -1.4534 H 1 noname 0.0626 114 H38 6.4136 8.7875 1.4060 H 1 noname 0.0842 115 H39 -1.8840 2.7168 -0.7330 H 1 noname 0.0629 116 H40 7.5504 8.5398 5.9416 H 1 noname 0.0650 117 H41 4.7486 6.5521 8.3513 H 1 noname 0.0650 118 H42 10.3078 2.0588 4.4202 H 1 noname 0.0638 119 H43 8.6025 1.2635 8.1792 H 1 noname 0.0638 120 H44 12.6325 8.3857 3.1653 H 1 noname 0.2101 121 H45 -3.0545 4.2358 4.3946 H 1 noname 0.0629 122 H46 -4.1655 3.6977 -0.3119 H 1 noname 0.0629 123 H47 4.4057 6.3099 -2.2200 H 1 noname 0.0638 124 H48 9.3182 1.4670 11.3733 H 1 noname 0.2213 125 H49 2.0309 6.0912 0.8410 H 1 noname 0.0324 126 H50 2.6288 7.4661 1.8004 H 1 noname 0.0324 127 H51 3.6216 5.9981 1.6342 H 1 noname 0.0324 128 H52 -5.2119 4.9295 3.5765 H 1 noname 0.0622 129 H53 3.2678 8.1916 -1.1436 H 1 noname 0.0839 130 H54 -5.7755 4.6506 1.2230 H 1 noname 0.0622 131 H55 17.0495 2.9733 5.2784 H 1 noname 0.1306 132 H56 18.1553 -0.4664 4.4266 H 1 noname 0.1306 133 H57 4.1924 8.2672 7.0042 H 1 noname 0.2181 134 H58 19.1305 2.3737 6.0900 H 1 noname 0.0430 135 H59 16.4674 -0.1644 2.8747 H 1 noname 0.0430 136 H60 17.4077 1.2026 2.2303 H 1 noname 0.0430 137 H61 19.6608 2.2151 4.3982 H 1 noname 0.0430 138 H62 17.8004 -0.8531 0.9005 H 1 noname 0.0243 139 H63 18.3492 -1.6977 2.3681 H 1 noname 0.0243 140 H64 19.2896 -0.3306 1.7237 H 1 noname 0.0243 141 H65 20.3074 4.4199 5.3306 H 1 noname 0.0243 142 H66 18.6006 4.7644 5.6997 H 1 noname 0.0243 143 H67 19.1308 4.6058 4.0080 H 1 noname 0.0243 @BOND 1 1 65 1 2 2 33 2 3 3 34 2 4 4 35 2 5 5 38 2 6 6 39 2 7 7 42 1 8 7 120 1 9 8 45 1 10 8 124 1 11 9 45 2 12 10 58 2 13 11 64 1 14 11 133 1 15 24 12 1 16 12 33 1 17 12 93 1 18 25 13 1 19 13 34 1 20 13 94 1 21 22 14 1 22 14 39 1 23 14 95 1 24 23 15 1 25 15 38 1 26 15 96 1 27 28 16 1 28 16 35 1 29 16 101 1 30 31 17 1 31 17 58 1 32 17 106 1 33 18 46 1 34 18 68 2 35 19 56 1 36 19 71 2 37 20 68 1 38 20 73 1 39 20 132 1 40 21 68 1 41 21 74 1 42 21 131 1 43 22 27 1 44 22 33 1 45 22 77 1 46 23 30 1 47 23 34 1 48 23 78 1 49 24 32 1 50 24 35 1 51 24 79 1 52 25 26 1 53 25 45 1 54 25 80 1 55 26 29 1 56 26 81 1 57 26 82 1 58 27 40 1 59 27 83 1 60 27 84 1 61 28 38 1 62 28 42 1 63 28 85 1 64 29 37 1 65 29 86 1 66 29 87 1 67 30 41 1 68 30 88 1 69 30 89 1 70 31 36 1 71 31 39 1 72 31 90 1 73 32 44 1 74 32 91 1 75 32 92 1 76 36 43 1 77 36 97 1 78 36 98 1 79 37 46 1 80 37 99 1 81 37 100 1 82 40 49 2 83 40 50 1 84 41 51 2 85 41 52 1 86 42 102 1 87 42 103 1 88 43 47 2 89 43 48 1 90 44 55 1 91 44 56 2 92 46 104 1 93 46 105 1 94 47 53 1 95 47 107 1 96 48 57 2 97 48 108 1 98 49 61 1 99 49 109 1 100 50 62 2 101 50 110 1 102 51 59 1 103 51 111 1 104 52 60 2 105 52 112 1 106 53 54 1 107 53 63 2 108 54 57 1 109 54 66 2 110 55 67 2 111 55 113 1 112 56 114 1 113 57 115 1 114 58 69 1 115 59 64 2 116 59 116 1 117 60 64 1 118 60 117 1 119 61 65 2 120 61 118 1 121 62 65 1 122 62 119 1 123 63 70 1 124 63 121 1 125 66 72 1 126 66 122 1 127 67 71 1 128 67 123 1 129 69 125 1 130 69 126 1 131 69 127 1 132 70 72 2 133 70 128 1 134 71 129 1 135 72 130 1 136 73 76 1 137 73 135 1 138 73 136 1 139 74 75 1 140 74 134 1 141 74 137 1 142 75 141 1 143 75 142 1 144 75 143 1 145 76 138 1 146 76 139 1 147 76 140 1 @SUBSTRUCTURE 1 noname 1