# MOL2 file generated by ConQuest # Please check atom types @MOLECULE ZOWPEG 176 188 1 SMALL NO_CHARGES **** Generated from CSD @ATOM 1 Cr1 11.7867 11.1689 0.2507 Cr.th 1 RES1 0.0000 2 Cr2 9.3393 11.1371 0.7122 Cr.oh 1 RES1 0.0000 3 S1 12.8936 10.6062 2.1219 S.3 1 RES1 0.0000 4 O1 7.9037 10.2633 -0.2831 O.3 1 RES1 0.0000 5 O2 9.1473 10.7306 2.2221 O.2 1 RES1 0.0000 6 N1 12.9486 11.4556 -0.8921 N.2 1 RES1 0.0000 7 N2 10.5562 9.9266 -0.0708 N.2 1 RES1 0.0000 8 N3 10.6355 12.4750 0.5957 N.2 1 RES1 0.0000 9 C1 14.6450 10.6926 1.8461 C.ar 1 RES1 0.0000 10 C2 15.2906 11.9107 1.9110 C.ar 1 RES1 0.0000 11 C3 14.5525 13.2107 2.0688 C.3 1 RES1 0.0000 12 C4 16.7124 11.9410 1.8505 C.ar 1 RES1 0.0000 13 C5 17.4330 10.8094 1.7164 C.ar 1 RES1 0.0000 14 C6 18.9479 10.8398 1.7311 C.3 1 RES1 0.0000 15 C7 16.7405 9.6369 1.6471 C.ar 1 RES1 0.0000 16 C8 15.3447 9.5140 1.7208 C.ar 1 RES1 0.0000 17 C9 14.6718 8.1533 1.6810 C.3 1 RES1 0.0000 18 C10 13.6749 11.6650 -2.0363 C.ar 1 RES1 0.0000 19 C11 14.1152 12.9361 -2.4227 C.ar 1 RES1 0.0000 20 C12 13.8978 14.1345 -1.5306 C.3 1 RES1 0.0000 21 C13 14.7738 13.0817 -3.6893 C.ar 1 RES1 0.0000 22 C14 15.0697 12.0063 -4.4811 C.ar 1 RES1 0.0000 23 C15 15.7678 12.2353 -5.7699 C.3 1 RES1 0.0000 24 C16 14.6798 10.7700 -4.0446 C.ar 1 RES1 0.0000 25 C17 13.9923 10.5789 -2.8562 C.ar 1 RES1 0.0000 26 C18 13.6846 9.1803 -2.4330 C.3 1 RES1 0.0000 27 C19 10.2883 8.6797 -0.6694 C.ar 1 RES1 0.0000 28 C20 10.1699 7.5466 0.1416 C.ar 1 RES1 0.0000 29 C21 10.5180 7.6346 1.5763 C.3 1 RES1 0.0000 30 C22 9.7895 6.3710 -0.4040 C.ar 1 RES1 0.0000 31 C23 9.5067 6.2375 -1.7208 C.ar 1 RES1 0.0000 32 C24 9.0432 4.9026 -2.3755 C.3 1 RES1 0.0000 33 C25 9.5951 7.3645 -2.5568 C.ar 1 RES1 0.0000 34 C26 9.9772 8.5993 -2.0511 C.ar 1 RES1 0.0000 35 C27 9.9579 9.8280 -2.9211 C.3 1 RES1 0.0000 36 C28 10.5364 13.8705 0.6930 C.ar 1 RES1 0.0000 37 C29 10.3525 14.6502 -0.4350 C.ar 1 RES1 0.0000 38 C30 10.2025 14.0131 -1.7945 C.3 1 RES1 0.0000 39 C31 10.2798 16.0260 -0.2787 C.ar 1 RES1 0.0000 40 C32 10.3649 16.6434 0.9290 C.ar 1 RES1 0.0000 41 C33 10.2741 18.1497 1.0484 C.3 1 RES1 0.0000 42 C34 10.5082 15.8683 2.0526 C.ar 1 RES1 0.0000 43 C35 10.5882 14.4803 1.9715 C.ar 1 RES1 0.0000 44 C36 10.7061 13.6233 3.2219 C.3 1 RES1 0.0000 45 H1 15.1947 13.9479 2.1189 H 1 RES1 0.0000 46 H2 14.0213 13.1849 2.8916 H 1 RES1 0.0000 47 H3 13.9591 13.3442 1.3005 H 1 RES1 0.0000 48 H4 17.1625 12.7753 1.9066 H 1 RES1 0.0000 49 H5 19.2956 9.9812 1.4097 H 1 RES1 0.0000 50 H6 19.2638 10.9975 2.6453 H 1 RES1 0.0000 51 H7 19.2656 11.5603 1.1472 H 1 RES1 0.0000 52 H8 17.2461 8.8375 1.5379 H 1 RES1 0.0000 53 H9 15.3423 7.4631 1.4952 H 1 RES1 0.0000 54 H10 13.9927 8.1458 0.9747 H 1 RES1 0.0000 55 H11 14.2468 7.9728 2.5450 H 1 RES1 0.0000 56 H12 14.0518 14.9551 -2.0437 H 1 RES1 0.0000 57 H13 14.5229 14.0996 -0.7771 H 1 RES1 0.0000 58 H14 12.9772 14.1269 -1.1929 H 1 RES1 0.0000 59 H15 15.0119 13.9524 -3.9871 H 1 RES1 0.0000 60 H16 15.4669 11.5709 -6.4260 H 1 RES1 0.0000 61 H17 16.7339 12.1489 -5.6371 H 1 RES1 0.0000 62 H18 15.5634 13.1348 -6.0987 H 1 RES1 0.0000 63 H19 14.8917 10.0115 -4.5770 H 1 RES1 0.0000 64 H20 14.1052 8.5508 -3.0538 H 1 RES1 0.0000 65 H21 12.7124 9.0453 -2.4404 H 1 RES1 0.0000 66 H22 14.0280 9.0286 -1.5291 H 1 RES1 0.0000 67 H23 9.9371 8.2944 2.0127 H 1 RES1 0.0000 68 H24 11.4537 7.9106 1.6706 H 1 RES1 0.0000 69 H25 10.3919 6.7593 1.9980 H 1 RES1 0.0000 70 H26 9.7211 5.6080 0.1578 H 1 RES1 0.0000 71 H27 9.7412 4.5780 -2.9830 H 1 RES1 0.0000 72 H28 8.2151 5.0558 -2.8783 H 1 RES1 0.0000 73 H29 8.8805 4.2352 -1.6765 H 1 RES1 0.0000 74 H30 9.3892 7.2796 -3.4799 H 1 RES1 0.0000 75 H31 10.8624 10.1966 -2.9889 H 1 RES1 0.0000 76 H32 9.3598 10.4985 -2.5259 H 1 RES1 0.0000 77 H33 9.6346 9.5898 -3.8146 H 1 RES1 0.0000 78 H34 9.9985 14.7048 -2.4580 H 1 RES1 0.0000 79 H35 9.4751 13.3593 -1.7694 H 1 RES1 0.0000 80 H36 11.0405 13.5641 -2.0378 H 1 RES1 0.0000 81 H37 10.1648 16.5630 -1.0528 H 1 RES1 0.0000 82 H38 9.5487 18.4804 0.4777 H 1 RES1 0.0000 83 H39 11.1204 18.5517 0.7638 H 1 RES1 0.0000 84 H40 10.0932 18.3939 1.9803 H 1 RES1 0.0000 85 H41 10.5601 16.2870 2.9034 H 1 RES1 0.0000 86 H42 11.5557 13.1364 3.2056 H 1 RES1 0.0000 87 H43 9.9622 12.9831 3.2499 H 1 RES1 0.0000 88 H44 10.6708 14.1967 4.0152 H 1 RES1 0.0000 89 Cr2F 6.5707 11.6164 -0.7122 Cr.oh 1 RES1 0.0000 90 Cr1F 4.1233 11.5846 -0.2507 Cr.th 1 RES1 0.0000 91 S1F 3.0164 12.1473 -2.1219 S.3 1 RES1 0.0000 92 C1F 1.2650 12.0609 -1.8461 C.ar 1 RES1 0.0000 93 C2F 0.6194 10.8428 -1.9110 C.ar 1 RES1 0.0000 94 C3F 1.3575 9.5428 -2.0688 C.3 1 RES1 0.0000 95 H1F 0.7153 8.8056 -2.1189 H 1 RES1 0.0000 96 H2F 1.8887 9.5686 -2.8916 H 1 RES1 0.0000 97 H3F 1.9509 9.4093 -1.3005 H 1 RES1 0.0000 98 C4F -0.8024 10.8125 -1.8505 C.ar 1 RES1 0.0000 99 C5F -1.5230 11.9441 -1.7164 C.ar 1 RES1 0.0000 100 C6F -3.0379 11.9137 -1.7311 C.3 1 RES1 0.0000 101 H5F -3.3856 12.7723 -1.4097 H 1 RES1 0.0000 102 H6F -3.3538 11.7560 -2.6453 H 1 RES1 0.0000 103 H7F -3.3556 11.1932 -1.1472 H 1 RES1 0.0000 104 C7F -0.8305 13.1166 -1.6471 C.ar 1 RES1 0.0000 105 C8F 0.5653 13.2395 -1.7208 C.ar 1 RES1 0.0000 106 C9F 1.2382 14.6002 -1.6810 C.3 1 RES1 0.0000 107 H9F 0.5677 15.2904 -1.4952 H 1 RES1 0.0000 108 H10F 1.9173 14.6077 -0.9747 H 1 RES1 0.0000 109 H11F 1.6632 14.7807 -2.5450 H 1 RES1 0.0000 110 H8F -1.3361 13.9160 -1.5379 H 1 RES1 0.0000 111 H4F -1.2525 9.9782 -1.9066 H 1 RES1 0.0000 112 N1F 2.9614 11.2979 0.8921 N.2 1 RES1 0.0000 113 C10F 2.2351 11.0885 2.0363 C.ar 1 RES1 0.0000 114 C11F 1.7948 9.8174 2.4227 C.ar 1 RES1 0.0000 115 C12F 2.0122 8.6190 1.5306 C.3 1 RES1 0.0000 116 H12F 1.8582 7.7984 2.0437 H 1 RES1 0.0000 117 H13F 1.3871 8.6539 0.7771 H 1 RES1 0.0000 118 H14F 2.9328 8.6266 1.1929 H 1 RES1 0.0000 119 C13F 1.1362 9.6718 3.6893 C.ar 1 RES1 0.0000 120 C14F 0.8403 10.7472 4.4811 C.ar 1 RES1 0.0000 121 C15F 0.1422 10.5182 5.7699 C.3 1 RES1 0.0000 122 H16F 0.4431 11.1826 6.4260 H 1 RES1 0.0000 123 H17F -0.8239 10.6046 5.6371 H 1 RES1 0.0000 124 H18F 0.3466 9.6187 6.0987 H 1 RES1 0.0000 125 C16F 1.2302 11.9835 4.0446 C.ar 1 RES1 0.0000 126 C17F 1.9177 12.1746 2.8562 C.ar 1 RES1 0.0000 127 C18F 2.2254 13.5732 2.4330 C.3 1 RES1 0.0000 128 H20F 1.8048 14.2027 3.0538 H 1 RES1 0.0000 129 H21F 3.1976 13.7082 2.4404 H 1 RES1 0.0000 130 H22F 1.8820 13.7249 1.5291 H 1 RES1 0.0000 131 H19F 1.0183 12.7420 4.5770 H 1 RES1 0.0000 132 H15F 0.8981 8.8011 3.9871 H 1 RES1 0.0000 133 N2F 5.3538 12.8269 0.0708 N.2 1 RES1 0.0000 134 O1F 8.0063 12.4902 0.2831 O.3 1 RES1 0.0000 135 O2F 6.7627 12.0229 -2.2221 O.2 1 RES1 0.0000 136 N3F 5.2745 10.2785 -0.5957 N.2 1 RES1 0.0000 137 C28F 5.3736 8.8830 -0.6930 C.ar 1 RES1 0.0000 138 C29F 5.5575 8.1033 0.4350 C.ar 1 RES1 0.0000 139 C30F 5.7075 8.7404 1.7945 C.3 1 RES1 0.0000 140 H34F 5.9115 8.0487 2.4580 H 1 RES1 0.0000 141 H35F 6.4349 9.3942 1.7694 H 1 RES1 0.0000 142 H36F 4.8695 9.1894 2.0378 H 1 RES1 0.0000 143 C31F 5.6302 6.7275 0.2787 C.ar 1 RES1 0.0000 144 C32F 5.5451 6.1101 -0.9290 C.ar 1 RES1 0.0000 145 C33F 5.6359 4.6038 -1.0484 C.3 1 RES1 0.0000 146 H38F 6.3613 4.2731 -0.4777 H 1 RES1 0.0000 147 H39F 4.7896 4.2018 -0.7638 H 1 RES1 0.0000 148 H40F 5.8168 4.3596 -1.9803 H 1 RES1 0.0000 149 C34F 5.4018 6.8852 -2.0526 C.ar 1 RES1 0.0000 150 C35F 5.3218 8.2732 -1.9715 C.ar 1 RES1 0.0000 151 C36F 5.2039 9.1302 -3.2219 C.3 1 RES1 0.0000 152 H42F 4.3543 9.6171 -3.2056 H 1 RES1 0.0000 153 H43F 5.9478 9.7704 -3.2499 H 1 RES1 0.0000 154 H44F 5.2392 8.5568 -4.0152 H 1 RES1 0.0000 155 H41F 5.3499 6.4665 -2.9034 H 1 RES1 0.0000 156 H37F 5.7452 6.1905 1.0528 H 1 RES1 0.0000 157 C19F 5.6217 14.0738 0.6694 C.ar 1 RES1 0.0000 158 C20F 5.7401 15.2069 -0.1416 C.ar 1 RES1 0.0000 159 C21F 5.3920 15.1189 -1.5763 C.3 1 RES1 0.0000 160 H23F 5.9729 14.4591 -2.0127 H 1 RES1 0.0000 161 H24F 4.4563 14.8429 -1.6706 H 1 RES1 0.0000 162 H25F 5.5181 15.9942 -1.9980 H 1 RES1 0.0000 163 C22F 6.1205 16.3825 0.4040 C.ar 1 RES1 0.0000 164 C23F 6.4033 16.5160 1.7208 C.ar 1 RES1 0.0000 165 C24F 6.8668 17.8509 2.3755 C.3 1 RES1 0.0000 166 H27F 6.1688 18.1755 2.9830 H 1 RES1 0.0000 167 H28F 7.6949 17.6977 2.8783 H 1 RES1 0.0000 168 H29F 7.0295 18.5183 1.6765 H 1 RES1 0.0000 169 C25F 6.3149 15.3890 2.5568 C.ar 1 RES1 0.0000 170 C26F 5.9328 14.1542 2.0511 C.ar 1 RES1 0.0000 171 C27F 5.9521 12.9255 2.9211 C.3 1 RES1 0.0000 172 H31F 5.0476 12.5569 2.9889 H 1 RES1 0.0000 173 H32F 6.5502 12.2550 2.5259 H 1 RES1 0.0000 174 H33F 6.2754 13.1637 3.8146 H 1 RES1 0.0000 175 H30F 6.5208 15.4739 3.4799 H 1 RES1 0.0000 176 H26F 6.1889 17.1455 -0.1578 H 1 RES1 0.0000 @BOND 1 1 2 1 2 2 4 1 3 3 1 1 4 4 89 1 5 5 2 2 6 6 1 2 7 7 1 1 8 8 1 1 9 9 3 1 10 10 9 ar 11 11 10 1 12 12 10 ar 13 13 12 ar 14 14 13 1 15 15 13 ar 16 16 9 ar 17 17 16 1 18 18 6 1 19 19 18 ar 20 20 19 1 21 21 19 ar 22 22 21 ar 23 23 22 1 24 24 22 ar 25 25 18 ar 26 26 25 1 27 27 7 1 28 28 27 ar 29 29 28 1 30 30 28 ar 31 31 30 ar 32 32 31 1 33 33 31 ar 34 34 27 ar 35 35 34 1 36 36 8 1 37 37 36 ar 38 38 37 1 39 39 37 ar 40 40 39 ar 41 41 40 1 42 42 40 ar 43 43 36 ar 44 44 43 1 45 45 11 1 46 46 11 1 47 47 11 1 48 48 12 1 49 49 14 1 50 50 14 1 51 51 14 1 52 52 15 1 53 53 17 1 54 54 17 1 55 55 17 1 56 56 20 1 57 57 20 1 58 58 20 1 59 59 21 1 60 60 23 1 61 61 23 1 62 62 23 1 63 63 24 1 64 64 26 1 65 65 26 1 66 66 26 1 67 67 29 1 68 68 29 1 69 69 29 1 70 70 30 1 71 71 32 1 72 72 32 1 73 73 32 1 74 74 33 1 75 75 35 1 76 76 35 1 77 77 35 1 78 78 38 1 79 79 38 1 80 80 38 1 81 81 39 1 82 82 41 1 83 83 41 1 84 84 41 1 85 85 42 1 86 86 44 1 87 87 44 1 88 88 44 1 89 89 90 1 90 90 91 1 91 91 92 1 92 92 93 ar 93 93 94 1 94 94 95 1 95 96 94 1 96 97 94 1 97 98 93 ar 98 99 98 ar 99 100 99 1 100 101 100 1 101 102 100 1 102 103 100 1 103 104 99 ar 104 105 92 ar 105 106 105 1 106 107 106 1 107 108 106 1 108 109 106 1 109 110 104 1 110 111 98 1 111 112 90 2 112 113 112 1 113 114 113 ar 114 115 114 1 115 116 115 1 116 117 115 1 117 118 115 1 118 119 114 ar 119 120 119 ar 120 121 120 1 121 122 121 1 122 123 121 1 123 124 121 1 124 125 120 ar 125 126 113 ar 126 127 126 1 127 128 127 1 128 129 127 1 129 130 127 1 130 131 125 1 131 132 119 1 132 133 89 1 133 134 2 1 134 135 89 2 135 136 89 1 136 137 136 1 137 138 137 ar 138 139 138 1 139 140 139 1 140 141 139 1 141 142 139 1 142 143 138 ar 143 144 143 ar 144 145 144 1 145 146 145 1 146 147 145 1 147 148 145 1 148 149 144 ar 149 150 137 ar 150 151 150 1 151 152 151 1 152 153 151 1 153 154 151 1 154 155 149 1 155 156 143 1 156 157 133 1 157 158 157 ar 158 159 158 1 159 160 159 1 160 161 159 1 161 162 159 1 162 163 158 ar 163 164 163 ar 164 165 164 1 165 166 165 1 166 167 165 1 167 168 165 1 168 169 164 ar 169 170 157 ar 170 171 170 1 171 172 171 1 172 173 171 1 173 174 171 1 174 175 169 1 175 176 163 1 176 2 7 1 177 2 8 1 178 15 16 ar 179 24 25 ar 180 33 34 ar 181 42 43 ar 182 89 134 1 183 90 133 1 184 90 136 1 185 104 105 ar 186 125 126 ar 187 149 150 ar 188 169 170 ar @SUBSTRUCTURE 1 RES1 1 @CRYSIN 31.8200 15.1690 15.0400 90.0000 101.3600 90.0000 15 1