@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446662 98 102 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9682 4.9682 -0.5616 Cl 1 noname -0.0712 2 C1 6.2521 4.2483 0.2863 C.2 1 noname 0.0356 3 C2 7.2390 4.9853 0.9864 C.2 1 noname 0.0407 4 C3 6.3130 2.8414 0.2834 C.2 1 noname 0.0353 5 Cl2 7.2749 6.6823 1.0384 Cl 1 noname -0.0689 6 C4 8.2549 4.2964 1.6764 C.2 1 noname -0.0017 7 C5 7.3290 2.1435 0.9734 C.2 1 noname 0.0075 8 C6 8.2969 2.8935 1.6724 C.2 1 noname 0.0060 9 C7 7.3509 0.7596 0.9755 C.2 1 noname 0.0899 10 O1 8.0178 0.1407 1.7945 O.2 1 noname -0.2579 11 O2 6.5939 0.0847 0.1056 O.3 1 noname -0.2030 12 C8 6.1938 -1.2691 0.3546 C.3 1 noname 0.0961 13 C9 5.5488 -1.8940 -0.9082 C.3 1 noname 0.0898 14 C10 5.2338 -1.3410 1.5636 C.3 1 noname -0.0226 15 O3 4.1528 -1.6110 -1.0001 O.3 1 noname -0.3689 16 C11 5.6747 -3.4269 -0.8562 C.3 1 noname -0.0335 17 C12 6.2527 -1.4090 -2.1901 C.3 1 noname -0.0335 18 C13 4.2498 -0.1560 1.6697 C.3 1 noname -0.0424 19 C14 3.6778 -0.2780 -0.8181 C.3 1 noname 0.0643 20 C15 3.1128 -0.0710 0.6107 C.3 1 noname -0.0006 21 C16 2.6187 -0.0370 -1.9030 C.3 1 noname -0.0234 22 C17 2.5158 1.3719 0.6828 C.3 1 noname -0.0048 23 C18 2.0708 -1.1679 0.9368 C.3 1 noname -0.0568 24 C19 2.0987 1.4009 -1.8189 C.3 1 noname -0.0216 25 C20 1.4918 1.7020 -0.4370 C.3 1 noname 0.0656 26 C21 1.9527 1.7300 2.0858 C.3 1 noname -0.0465 27 O4 0.2947 0.9531 -0.2770 O.3 1 noname -0.3897 28 C22 1.1148 3.1960 -0.4200 C.3 1 noname -0.0358 29 C23 2.7177 2.9320 2.6718 C.3 1 noname -0.0458 30 C24 2.2546 3.2730 4.1078 C.3 1 noname -0.0151 31 C25 0.8516 3.6470 4.1549 C.2 1 noname -0.0775 32 C26 3.1815 4.2311 4.9198 C.3 1 noname -0.0256 33 C27 0.3666 4.8091 3.7009 C.2 1 noname -0.0809 34 C28 -0.0663 2.6961 4.7429 C.3 1 noname -0.0436 35 C29 3.3875 5.6760 4.3819 C.3 1 noname -0.0297 36 C30 4.5744 3.5781 5.0849 C.3 1 noname -0.0591 37 C31 2.6135 4.3501 6.3548 C.3 1 noname -0.0591 38 C32 1.1335 5.8681 3.1010 C.3 1 noname -0.0289 39 C33 2.1435 6.5301 4.0620 C.3 1 noname -0.0058 40 C34 4.3134 5.8431 3.1650 C.3 1 noname -0.0468 41 C35 2.8114 7.7651 3.4180 C.3 1 noname 0.0655 42 C36 3.9174 7.1811 2.5250 C.3 1 noname -0.0238 43 O5 3.4173 8.5411 4.4460 O.3 1 noname -0.3897 44 C37 1.8744 8.6981 2.6321 C.3 1 noname -0.0358 45 H1 5.6030 2.3105 -0.2235 H 1 noname 0.0647 46 H2 8.9739 4.8105 2.1884 H 1 noname 0.0638 47 H3 9.0418 2.4186 2.1845 H 1 noname 0.0631 48 H4 7.0877 -1.8500 0.5897 H 1 noname 0.0640 49 H5 5.8467 -1.3310 2.4656 H 1 noname 0.0294 50 H6 4.6788 -2.2779 1.5506 H 1 noname 0.0294 51 H7 6.7257 -3.7139 -0.8061 H 1 noname 0.0260 52 H8 5.1567 -3.8158 0.0208 H 1 noname 0.0260 53 H9 5.2277 -3.8629 -1.7501 H 1 noname 0.0260 54 H10 7.3146 -1.6539 -2.1430 H 1 noname 0.0260 55 H11 5.8097 -1.8959 -3.0590 H 1 noname 0.0260 56 H12 6.1417 -0.3300 -2.2991 H 1 noname 0.0260 57 H13 4.8207 0.7689 1.6497 H 1 noname 0.0274 58 H14 3.8018 -0.2280 2.6597 H 1 noname 0.0274 59 H15 4.4807 0.4370 -0.9920 H 1 noname 0.0609 60 H16 1.7917 -0.7379 -1.7950 H 1 noname 0.0294 61 H17 3.0757 -0.1879 -2.8819 H 1 noname 0.0294 62 H18 3.3567 2.0400 0.4909 H 1 noname 0.0338 63 H19 1.2348 -1.1319 0.2439 H 1 noname 0.0237 64 H20 2.5357 -2.1508 0.8579 H 1 noname 0.0237 65 H21 1.6887 -1.0479 1.9488 H 1 noname 0.0237 66 H22 2.9276 2.0850 -2.0079 H 1 noname 0.0297 67 H23 1.3397 1.5490 -2.5889 H 1 noname 0.0297 68 H24 2.0487 0.8961 2.7758 H 1 noname 0.0271 69 H25 0.8937 1.9740 2.0178 H 1 noname 0.0271 70 H26 -0.1592 1.0961 0.5789 H 1 noname 0.2108 71 H27 0.5867 3.4530 0.4969 H 1 noname 0.0260 72 H28 2.0147 3.8070 -0.4949 H 1 noname 0.0260 73 H29 0.4647 3.4190 -1.2669 H 1 noname 0.0260 74 H30 2.5826 3.7720 2.0019 H 1 noname 0.0273 75 H31 3.7745 2.6721 2.6899 H 1 noname 0.0273 76 H32 2.3335 2.3211 4.6368 H 1 noname 0.0354 77 H33 -0.6083 4.9681 3.7880 H 1 noname 0.0575 78 H34 -1.0963 3.0542 4.7220 H 1 noname 0.0276 79 H35 -0.0143 1.7542 4.1960 H 1 noname 0.0276 80 H36 0.2186 2.5182 5.7810 H 1 noname 0.0276 81 H37 3.9004 6.2091 5.1869 H 1 noname 0.0312 82 H38 4.4704 2.5762 5.5009 H 1 noname 0.0236 83 H39 5.0884 3.5102 4.1269 H 1 noname 0.0236 84 H40 5.1873 4.1771 5.7599 H 1 noname 0.0236 85 H41 2.4724 3.3572 6.7838 H 1 noname 0.0236 86 H42 3.3034 4.9102 6.9878 H 1 noname 0.0236 87 H43 1.6555 4.8702 6.3449 H 1 noname 0.0236 88 H44 0.4075 6.6251 2.8051 H 1 noname 0.0313 89 H45 1.6304 5.5302 2.1971 H 1 noname 0.0313 90 H46 1.6345 6.8211 4.9810 H 1 noname 0.0338 91 H47 5.3543 5.8712 3.4880 H 1 noname 0.0271 92 H48 4.1824 5.0412 2.4451 H 1 noname 0.0271 93 H49 4.7703 7.8581 2.4761 H 1 noname 0.0296 94 H50 3.5353 6.9992 1.5201 H 1 noname 0.0296 95 H51 2.7853 8.9192 5.0920 H 1 noname 0.2108 96 H52 1.0354 8.9911 3.2631 H 1 noname 0.0260 97 H53 2.4233 9.5901 2.3302 H 1 noname 0.0260 98 H54 1.5004 8.1982 1.7392 H 1 noname 0.0260 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 45 1 8 6 8 2 9 6 46 1 10 7 9 1 11 7 8 1 12 8 47 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 12 14 1 18 12 48 1 19 13 15 1 20 13 16 1 21 13 17 1 22 14 18 1 23 14 49 1 24 14 50 1 25 15 19 1 26 16 51 1 27 16 52 1 28 16 53 1 29 17 54 1 30 17 55 1 31 17 56 1 32 18 20 1 33 18 57 1 34 18 58 1 35 19 21 1 36 19 20 1 37 19 59 1 38 20 22 1 39 20 23 1 40 21 24 1 41 21 60 1 42 21 61 1 43 22 25 1 44 22 26 1 45 22 62 1 46 23 63 1 47 23 64 1 48 23 65 1 49 24 25 1 50 24 66 1 51 24 67 1 52 25 27 1 53 25 28 1 54 26 29 1 55 26 68 1 56 26 69 1 57 27 70 1 58 28 71 1 59 28 72 1 60 28 73 1 61 29 30 1 62 29 74 1 63 29 75 1 64 30 31 1 65 30 32 1 66 30 76 1 67 31 33 2 68 31 34 1 69 32 35 1 70 32 36 1 71 32 37 1 72 33 38 1 73 33 77 1 74 34 78 1 75 34 79 1 76 34 80 1 77 35 39 1 78 35 40 1 79 35 81 1 80 36 82 1 81 36 83 1 82 36 84 1 83 37 85 1 84 37 86 1 85 37 87 1 86 38 39 1 87 38 88 1 88 38 89 1 89 39 41 1 90 39 90 1 91 40 42 1 92 40 91 1 93 40 92 1 94 41 43 1 95 41 44 1 96 41 42 1 97 42 93 1 98 42 94 1 99 43 95 1 100 44 96 1 101 44 97 1 102 44 98 1 @SUBSTRUCTURE 1 noname 1