@MOLECULE TOVNIB01 188 198 2 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 Mn1 4.0961 11.4513 20.1337 Mn 1 RES1 0.0000 2 Cl1 5.7387 12.1026 21.7355 Cl 1 RES1 0.0000 3 O1 4.8889 10.0198 19.2298 O.3 1 RES1 0.0000 4 C1 4.7986 8.7137 19.3728 C.ar 1 RES1 0.0000 5 C2 5.5561 7.8561 18.5308 C.ar 1 RES1 0.0000 6 C3 5.3690 6.4963 18.6785 C.ar 1 RES1 0.0000 7 H1 5.8675 5.9377 18.1260 H 1 RES1 0.0000 8 C4 4.4977 5.8850 19.5813 C.ar 1 RES1 0.0000 9 C5 3.7769 6.7276 20.4070 C.ar 1 RES1 0.0000 10 H2 3.1816 6.3646 21.0217 H 1 RES1 0.0000 11 C6 3.9260 8.1382 20.3357 C.ar 1 RES1 0.0000 12 C7 3.1751 8.9131 21.2488 C.2 1 RES1 0.0000 13 H3 2.6283 8.4486 21.8389 H 1 RES1 0.0000 14 N1 3.1699 10.2015 21.3480 N.2 1 RES1 0.0000 15 C8 2.3640 10.9199 22.3425 C.3 1 RES1 0.0000 16 H4 2.9893 11.3694 22.9492 H 1 RES1 0.0000 17 C9 1.4181 10.1149 23.1996 C.3 1 RES1 0.0000 18 H5 1.9179 9.4585 23.7101 H 1 RES1 0.0000 19 H6 0.7863 9.6429 22.6353 H 1 RES1 0.0000 20 C10 0.6633 11.0441 24.1524 C.3 1 RES1 0.0000 21 H7 0.0262 10.5250 24.6694 H 1 RES1 0.0000 22 H8 1.2925 11.4465 24.7730 H 1 RES1 0.0000 23 C11 -0.0720 12.1387 23.3992 C.3 1 RES1 0.0000 24 H9 -0.5050 12.7274 24.0358 H 1 RES1 0.0000 25 H10 -0.7614 11.7381 22.8485 H 1 RES1 0.0000 26 C12 0.8647 12.9531 22.5198 C.3 1 RES1 0.0000 27 H11 0.3545 13.6019 22.0106 H 1 RES1 0.0000 28 H12 1.4992 13.4327 23.0735 H 1 RES1 0.0000 29 C13 1.6052 12.0258 21.5765 C.3 1 RES1 0.0000 30 H13 0.9367 11.5876 21.0098 H 1 RES1 0.0000 31 N2 2.6060 12.6587 20.6785 N.2 1 RES1 0.0000 32 C14 2.4647 13.8803 20.2744 C.2 1 RES1 0.0000 33 H14 1.8145 14.3900 20.7019 H 1 RES1 0.0000 34 C15 3.2039 14.5273 19.2393 C.ar 1 RES1 0.0000 35 C16 2.8428 15.8589 18.9225 C.ar 1 RES1 0.0000 36 H15 2.2214 16.3047 19.4525 H 1 RES1 0.0000 37 C17 3.3988 16.4984 17.8430 C.ar 1 RES1 0.0000 38 C18 4.3774 15.8044 17.1347 C.ar 1 RES1 0.0000 39 H16 4.7921 16.2482 16.4324 H 1 RES1 0.0000 40 C19 4.7790 14.5217 17.3885 C.ar 1 RES1 0.0000 41 C20 4.1824 13.8408 18.4792 C.ar 1 RES1 0.0000 42 O2 4.4951 12.5837 18.7155 O.3 1 RES1 0.0000 43 C21 6.4588 8.4241 17.4131 C.3 1 RES1 0.0000 44 C22 7.4295 9.4774 17.9217 C.3 1 RES1 0.0000 45 H17 7.8861 9.1444 18.6975 H 1 RES1 0.0000 46 H18 6.9454 10.2729 18.1527 H 1 RES1 0.0000 47 H19 8.0705 9.6786 17.2378 H 1 RES1 0.0000 48 C23 5.5496 9.0053 16.3555 C.3 1 RES1 0.0000 49 H20 4.9438 9.6278 16.7640 H 1 RES1 0.0000 50 H21 5.0511 8.2981 15.9380 H 1 RES1 0.0000 51 H22 6.0781 9.4585 15.6952 H 1 RES1 0.0000 52 C24 7.3301 7.3201 16.8025 C.3 1 RES1 0.0000 53 H23 6.7675 6.6373 16.4295 H 1 RES1 0.0000 54 H24 7.8887 6.9383 17.4835 H 1 RES1 0.0000 55 H25 7.8808 7.6944 16.1097 H 1 RES1 0.0000 56 C25 4.2531 4.3804 19.5738 C.3 1 RES1 0.0000 57 C26 3.1437 4.1039 18.5494 C.3 1 RES1 0.0000 58 H26 3.4341 3.4212 17.9424 H 1 RES1 0.0000 59 H27 2.9527 4.9070 18.0609 H 1 RES1 0.0000 60 H28 2.3522 3.8105 19.0054 H 1 RES1 0.0000 61 C27 5.5247 3.6074 19.2452 C.3 1 RES1 0.0000 62 H29 6.2913 4.1415 19.4613 H 1 RES1 0.0000 63 H30 5.5365 3.3967 18.3066 H 1 RES1 0.0000 64 H31 5.5469 2.7949 19.7545 H 1 RES1 0.0000 65 C28 3.8044 3.8744 20.9447 C.3 1 RES1 0.0000 66 H32 3.4812 2.9754 20.8618 H 1 RES1 0.0000 67 H33 3.1018 4.4387 21.2793 H 1 RES1 0.0000 68 H34 4.5474 3.8951 21.5517 H 1 RES1 0.0000 69 C29 3.0090 17.9109 17.3947 C.3 1 RES1 0.0000 70 C30 2.0736 18.5673 18.3836 C.3 1 RES1 0.0000 71 H35 1.9741 19.4964 18.1645 H 1 RES1 0.0000 72 H36 2.4373 18.4864 19.2689 H 1 RES1 0.0000 73 H37 1.2167 18.1347 18.3481 H 1 RES1 0.0000 74 C31 4.2426 18.7892 17.2940 C.3 1 RES1 0.0000 75 H38 4.1262 19.4249 16.5834 H 1 RES1 0.0000 76 H39 5.0106 18.2419 17.1105 H 1 RES1 0.0000 77 H40 4.3721 19.2537 18.1231 H 1 RES1 0.0000 78 C32 2.4216 17.8168 16.0150 C.3 1 RES1 0.0000 79 H41 2.2554 16.8952 15.8018 H 1 RES1 0.0000 80 H42 3.0364 18.1873 15.3784 H 1 RES1 0.0000 81 H43 1.5947 18.3058 15.9854 H 1 RES1 0.0000 82 C33 5.8478 13.8013 16.5272 C.3 1 RES1 0.0000 83 C34 6.4405 14.7530 15.4554 C.3 1 RES1 0.0000 84 H44 7.3144 14.4464 15.2037 H 1 RES1 0.0000 85 H45 6.5059 15.6407 15.8166 H 1 RES1 0.0000 86 H46 5.8688 14.7624 14.6856 H 1 RES1 0.0000 87 C35 5.1558 12.6333 15.7722 C.3 1 RES1 0.0000 88 H47 5.7026 11.8472 15.8255 H 1 RES1 0.0000 89 H48 5.0354 12.8760 14.8484 H 1 RES1 0.0000 90 H49 4.3002 12.4584 16.1689 H 1 RES1 0.0000 91 C36 6.9755 13.2784 17.4184 C.3 1 RES1 0.0000 92 H50 6.6053 12.9437 18.2385 H 1 RES1 0.0000 93 H51 7.5865 13.9932 17.6138 H 1 RES1 0.0000 94 H52 7.4413 12.5731 16.9654 H 1 RES1 0.0000 95 Mn2 2.4998 17.2306 24.4097 Mn 2 RES2 0.0000 96 Cl2 0.9005 16.8081 22.6984 Cl 2 RES2 0.0000 97 O3 2.1717 16.0524 25.8351 O.3 2 RES2 0.0000 98 C37 2.5746 14.8245 26.0891 C.ar 2 RES2 0.0000 99 C38 2.1220 14.1869 27.2924 C.ar 2 RES2 0.0000 100 C39 2.5485 12.9079 27.5351 C.ar 2 RES2 0.0000 101 H53 2.2266 12.4829 28.2964 H 2 RES2 0.0000 102 C40 3.4472 12.1857 26.7076 C.ar 2 RES2 0.0000 103 C41 3.8881 12.8214 25.5911 C.ar 2 RES2 0.0000 104 H54 4.4755 12.3813 25.0188 H 2 RES2 0.0000 105 C42 3.4708 14.1511 25.2778 C.ar 2 RES2 0.0000 106 C43 4.0555 14.7568 24.1080 C.2 2 RES2 0.0000 107 H55 4.6573 14.2433 23.6183 H 2 RES2 0.0000 108 N3 3.8122 15.9573 23.6817 N.2 2 RES2 0.0000 109 C44 4.4572 16.4984 22.4784 C.3 2 RES2 0.0000 110 H56 3.7795 16.5360 21.7708 H 2 RES2 0.0000 111 C45 5.6647 15.7498 21.9227 C.3 2 RES2 0.0000 112 H57 6.3633 15.7084 22.5939 H 2 RES2 0.0000 113 H58 5.4122 14.8414 21.6938 H 2 RES2 0.0000 114 C46 6.1827 16.4702 20.6844 C.3 2 RES2 0.0000 115 H59 6.9847 16.0244 20.3673 H 2 RES2 0.0000 116 H60 5.5155 16.4175 19.9824 H 2 RES2 0.0000 117 C47 6.4980 17.9259 20.9666 C.3 2 RES2 0.0000 118 H61 6.7597 18.3604 20.1394 H 2 RES2 0.0000 119 H62 7.2463 17.9767 21.5813 H 2 RES2 0.0000 120 C48 5.3036 18.6688 21.5682 C.3 2 RES2 0.0000 121 H63 5.5561 19.5810 21.7826 H 2 RES2 0.0000 122 H64 4.5762 18.6989 20.9269 H 2 RES2 0.0000 123 C49 4.8549 17.9485 22.8207 C.3 2 RES2 0.0000 124 H65 5.6110 17.9184 23.4436 H 2 RES2 0.0000 125 N4 3.7036 18.5503 23.5250 N.2 2 RES2 0.0000 126 C50 3.6552 19.8368 23.7042 C.2 2 RES2 0.0000 127 H66 4.3237 20.3427 23.3015 H 2 RES2 0.0000 128 C51 2.6727 20.5477 24.4598 C.ar 2 RES2 0.0000 129 C52 2.7839 21.9583 24.4651 C.ar 2 RES2 0.0000 130 H67 3.4577 22.3627 23.9677 H 2 RES2 0.0000 131 C53 1.9179 22.7464 25.1917 C.ar 2 RES2 0.0000 132 C54 0.8975 22.0731 25.8780 C.ar 2 RES2 0.0000 133 H68 0.2656 22.5922 26.3215 H 2 RES2 0.0000 134 C55 0.7535 20.6926 25.9487 C.ar 2 RES2 0.0000 135 C56 1.6902 19.9064 25.2278 C.ar 2 RES2 0.0000 136 O4 1.6588 18.5943 25.3587 O.3 2 RES2 0.0000 137 C57 1.1787 14.9279 28.2620 C.3 2 RES2 0.0000 138 C58 -0.0863 15.3887 27.5443 C.3 2 RES2 0.0000 139 H69 0.1465 15.7555 26.6887 H 2 RES2 0.0000 140 H70 -0.5259 16.0620 28.0684 H 2 RES2 0.0000 141 H71 -0.6764 14.6420 27.4229 H 2 RES2 0.0000 142 C59 1.9637 16.1128 28.8796 C.3 2 RES2 0.0000 143 H72 1.5241 16.9366 28.6576 H 2 RES2 0.0000 144 H73 2.8572 16.1222 28.5273 H 2 RES2 0.0000 145 H74 1.9964 16.0131 29.8330 H 2 RES2 0.0000 146 C60 0.7640 14.0251 29.4274 C.3 2 RES2 0.0000 147 H75 0.7732 14.5329 30.2446 H 2 RES2 0.0000 148 H76 1.3802 13.2935 29.5014 H 2 RES2 0.0000 149 H77 -0.1204 13.6866 29.2734 H 2 RES2 0.0000 150 C61 3.8802 10.7770 27.1106 C.3 2 RES2 0.0000 151 C62 4.6848 10.8842 28.3882 C.3 2 RES2 0.0000 152 H78 4.1393 10.6228 29.1313 H 2 RES2 0.0000 153 H79 4.9739 11.7926 28.5066 H 2 RES2 0.0000 154 H80 5.4501 10.3087 28.3319 H 2 RES2 0.0000 155 C63 2.6269 9.9457 27.4348 C.3 2 RES2 0.0000 156 H81 1.8459 10.4986 27.3519 H 2 RES2 0.0000 157 H82 2.6871 9.6128 28.3349 H 2 RES2 0.0000 158 H83 2.5642 9.2084 26.8248 H 2 RES2 0.0000 159 C64 4.5592 10.0660 26.0314 C.3 2 RES2 0.0000 160 H84 4.1249 10.2616 25.1994 H 2 RES2 0.0000 161 H85 4.5226 9.1219 26.1972 H 2 RES2 0.0000 162 H86 5.4750 10.3500 25.9899 H 2 RES2 0.0000 163 C65 2.0618 24.2661 25.3119 C.3 2 RES2 0.0000 164 C66 3.2143 24.7852 24.4532 C.3 2 RES2 0.0000 165 H87 3.9993 24.2567 24.6191 H 2 RES2 0.0000 166 H88 3.3910 25.7011 24.6753 H 2 RES2 0.0000 167 H89 2.9762 24.7194 23.5265 H 2 RES2 0.0000 168 C67 0.8268 24.9545 24.9655 C.3 2 RES2 0.0000 169 H90 0.4056 24.5068 24.2282 H 2 RES2 0.0000 170 H91 1.0244 25.8610 24.7168 H 2 RES2 0.0000 171 H92 0.2355 24.9526 25.7205 H 2 RES2 0.0000 172 C68 2.3954 24.5915 26.7656 C.3 2 RES2 0.0000 173 H93 2.7290 25.4905 26.8248 H 2 RES2 0.0000 174 H94 3.0639 23.9821 27.0854 H 2 RES2 0.0000 175 H95 1.6039 24.5087 27.3015 H 2 RES2 0.0000 176 C69 -0.3153 20.0493 26.8391 C.3 2 RES2 0.0000 177 C70 -1.3239 21.0744 27.3948 C.3 2 RES2 0.0000 178 H96 -1.6876 20.7509 28.2223 H 2 RES2 0.0000 179 H97 -2.0343 21.2023 26.7597 H 2 RES2 0.0000 180 H98 -0.8791 21.9113 27.5473 H 2 RES2 0.0000 181 C71 0.3820 19.3986 28.0284 C.3 2 RES2 0.0000 182 H99 0.9720 18.7083 27.7160 H 2 RES2 0.0000 183 H100 -0.2747 19.0168 28.6161 H 2 RES2 0.0000 184 H101 0.8883 20.0625 28.5036 H 2 RES2 0.0000 185 C72 -1.1316 18.9942 26.0601 C.3 2 RES2 0.0000 186 H102 -0.7221 18.1309 26.1646 H 2 RES2 0.0000 187 H103 -1.1513 19.2274 25.1283 H 2 RES2 0.0000 188 H104 -2.0278 18.9660 26.4015 H 2 RES2 0.0000 @BOND 1 1 2 1 2 3 1 1 3 4 3 1 4 5 4 ar 5 6 5 ar 6 7 6 1 7 8 6 ar 8 9 8 ar 9 10 9 1 10 11 4 ar 11 12 11 1 12 13 12 1 13 14 1 1 14 15 14 1 15 16 15 1 16 17 15 1 17 18 17 1 18 19 17 1 19 20 17 1 20 21 20 1 21 22 20 1 22 23 20 1 23 24 23 1 24 25 23 1 25 26 23 1 26 27 26 1 27 28 26 1 28 29 15 1 29 30 29 1 30 31 1 1 31 32 31 2 32 33 32 1 33 34 32 1 34 35 34 ar 35 36 35 1 36 37 35 ar 37 38 37 ar 38 39 38 1 39 40 38 ar 40 41 34 ar 41 42 1 1 42 43 5 1 43 44 43 1 44 45 44 1 45 46 44 1 46 47 44 1 47 48 43 1 48 49 48 1 49 50 48 1 50 51 48 1 51 52 43 1 52 53 52 1 53 54 52 1 54 55 52 1 55 56 8 1 56 57 56 1 57 58 57 1 58 59 57 1 59 60 57 1 60 61 56 1 61 62 61 1 62 63 61 1 63 64 61 1 64 65 56 1 65 66 65 1 66 67 65 1 67 68 65 1 68 69 37 1 69 70 69 1 70 71 70 1 71 72 70 1 72 73 70 1 73 74 69 1 74 75 74 1 75 76 74 1 76 77 74 1 77 78 69 1 78 79 78 1 79 80 78 1 80 81 78 1 81 82 40 1 82 83 82 1 83 84 83 1 84 85 83 1 85 86 83 1 86 87 82 1 87 88 87 1 88 89 87 1 89 90 87 1 90 91 82 1 91 92 91 1 92 93 91 1 93 94 91 1 94 9 11 ar 95 12 14 2 96 26 29 1 97 29 31 1 98 40 41 ar 99 41 42 1 100 95 96 1 101 97 95 1 102 98 97 1 103 99 98 ar 104 100 99 ar 105 101 100 1 106 102 100 ar 107 103 102 ar 108 104 103 1 109 105 98 ar 110 106 105 1 111 107 106 1 112 108 95 1 113 109 108 1 114 110 109 1 115 111 109 1 116 112 111 1 117 113 111 1 118 114 111 1 119 115 114 1 120 116 114 1 121 117 114 1 122 118 117 1 123 119 117 1 124 120 117 1 125 121 120 1 126 122 120 1 127 123 109 1 128 124 123 1 129 125 95 1 130 126 125 2 131 127 126 1 132 128 126 1 133 129 128 ar 134 130 129 1 135 131 129 ar 136 132 131 ar 137 133 132 1 138 134 132 ar 139 135 128 ar 140 136 95 1 141 137 99 1 142 138 137 1 143 139 138 1 144 140 138 1 145 141 138 1 146 142 137 1 147 143 142 1 148 144 142 1 149 145 142 1 150 146 137 1 151 147 146 1 152 148 146 1 153 149 146 1 154 150 102 1 155 151 150 1 156 152 151 1 157 153 151 1 158 154 151 1 159 155 150 1 160 156 155 1 161 157 155 1 162 158 155 1 163 159 150 1 164 160 159 1 165 161 159 1 166 162 159 1 167 163 131 1 168 164 163 1 169 165 164 1 170 166 164 1 171 167 164 1 172 168 163 1 173 169 168 1 174 170 168 1 175 171 168 1 176 172 163 1 177 173 172 1 178 174 172 1 179 175 172 1 180 176 134 1 181 177 176 1 182 178 177 1 183 179 177 1 184 180 177 1 185 181 176 1 186 182 181 1 187 183 181 1 188 184 181 1 189 185 176 1 190 186 185 1 191 187 185 1 192 188 185 1 193 103 105 ar 194 106 108 2 195 120 123 1 196 123 125 1 197 134 135 ar 198 135 136 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 95 GROUP 0 **** **** 0 @CRYSIN 13.0824 18.8080 29.6080 90.0000 90.0000 90.0000 19 1