@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439779 79 83 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5263 -13.6214 15.8593 Cl 1 noname -0.0832 2 C1 4.8613 -15.0375 14.9963 C.2 1 noname -0.0046 3 C2 4.5732 -16.2935 15.5604 C.2 1 noname -0.0200 4 C3 5.4262 -14.9654 13.7103 C.2 1 noname -0.0200 5 C4 4.8502 -17.4695 14.8414 C.2 1 noname -0.0263 6 C5 5.7012 -16.1435 12.9943 C.2 1 noname -0.0263 7 C6 5.4182 -17.4115 13.5514 C.2 1 noname -0.0294 8 C7 5.6872 -18.5855 12.8724 C.2 1 noname 0.0139 9 N1 6.1311 -18.5895 11.6724 N.2 1 noname -0.2662 10 N2 6.3881 -19.6505 11.0353 N.3 1 noname 0.0752 11 C8 6.8901 -19.6275 9.7853 C.2 1 noname 0.0847 12 O1 7.1361 -20.7335 9.2553 O.2 1 noname -0.2617 13 N3 7.1151 -18.4334 9.1733 N.3 1 noname -0.1294 14 C9 7.6291 -18.1783 7.9373 C.2 1 noname -0.0130 15 C10 7.9771 -16.8392 7.6783 C.2 1 noname 0.0275 16 C11 7.8121 -19.1313 6.9112 C.2 1 noname -0.0266 17 C12 8.5070 -16.4571 6.4333 C.2 1 noname 0.0621 18 C13 8.3461 -18.7543 5.6682 C.2 1 noname -0.0008 19 F1 8.8150 -15.2040 6.2353 F 1 noname -0.1536 20 C14 8.7070 -17.4111 5.4152 C.2 1 noname 0.0523 21 O2 9.2290 -16.9671 4.2242 O.3 1 noname -0.1901 22 C15 9.6869 -17.7911 3.2352 C.2 1 noname 0.0164 23 C16 8.8418 -18.2210 2.1882 C.2 1 noname 0.0038 24 C17 11.0360 -18.1850 3.2583 C.2 1 noname -0.0059 25 C18 9.3878 -19.0681 1.1902 C.2 1 noname 0.0407 26 C19 7.4857 -17.8430 2.1083 C.2 1 noname 0.0234 27 C20 11.5220 -19.0241 2.2443 C.2 1 noname -0.0051 28 N4 10.6919 -19.4350 1.2552 N.2 1 noname -0.2634 29 C21 8.5797 -19.5260 0.1372 C.2 1 noname 0.0346 30 C22 6.6706 -18.3050 1.0532 C.2 1 noname 0.0426 31 C23 7.2256 -19.1560 0.0742 C.2 1 noname 0.0550 32 O3 5.3504 -17.9719 0.9243 O.3 1 noname -0.2657 33 O4 6.4655 -19.6259 -0.9507 O.3 1 noname -0.2611 34 C24 4.6413 -17.2088 1.9024 C.3 1 noname 0.0424 35 C25 5.4514 -20.5889 -0.6526 C.3 1 noname 0.0547 36 C26 4.5363 -20.7409 -1.8747 C.3 1 noname -0.0162 37 C27 3.3752 -21.7099 -1.5906 C.3 1 noname 0.0004 38 N5 2.6851 -21.4108 -0.3175 N.3 1 noname -0.3031 39 C28 1.9790 -20.1127 -0.3655 C.3 1 noname -0.0015 40 C29 1.7340 -22.4958 -0.0014 C.3 1 noname -0.0015 41 C30 1.3539 -19.7977 1.0016 C.3 1 noname -0.0378 42 C31 1.1029 -22.2638 1.3786 C.3 1 noname -0.0378 43 C32 0.3728 -20.9107 1.4036 C.3 1 noname -0.0418 44 C33 -0.2002 -20.6416 2.8027 C.3 1 noname -0.0624 45 H1 4.1621 -16.3615 16.4925 H 1 noname 0.0638 46 H2 5.6422 -14.0613 13.2873 H 1 noname 0.0638 47 H3 4.6321 -18.3726 15.2665 H 1 noname 0.0629 48 H4 6.1112 -16.0704 12.0623 H 1 noname 0.0629 49 H5 5.5351 -19.4565 13.3265 H 1 noname 0.0859 50 H6 6.2311 -20.5105 11.4564 H 1 noname 0.1604 51 H7 6.8950 -17.6543 9.7084 H 1 noname 0.1385 52 H8 7.8450 -16.1321 8.4044 H 1 noname 0.0671 53 H9 7.5550 -20.1073 7.0533 H 1 noname 0.0640 54 H10 8.4670 -19.4643 4.9462 H 1 noname 0.0651 55 H11 11.6560 -17.8660 4.0034 H 1 noname 0.0666 56 H12 7.0876 -17.2299 2.8203 H 1 noname 0.0659 57 H13 12.4970 -19.3250 2.2503 H 1 noname 0.0840 58 H14 8.9727 -20.1360 -0.5807 H 1 noname 0.0674 59 H15 3.5982 -17.1268 1.5944 H 1 noname 0.0535 60 H16 4.6833 -17.7048 2.8735 H 1 noname 0.0535 61 H17 5.0673 -16.2077 1.9814 H 1 noname 0.0535 62 H18 5.9124 -21.5490 -0.4166 H 1 noname 0.0572 63 H19 4.8503 -20.2639 0.1984 H 1 noname 0.0572 64 H20 4.1392 -19.7638 -2.1476 H 1 noname 0.0303 65 H21 5.1213 -21.1219 -2.7127 H 1 noname 0.0303 66 H22 2.6661 -21.6698 -2.4196 H 1 noname 0.0431 67 H23 3.7922 -22.7179 -1.5396 H 1 noname 0.0431 68 H24 1.1969 -20.1347 -1.1275 H 1 noname 0.0430 69 H25 2.6790 -19.3116 -0.6004 H 1 noname 0.0430 70 H26 0.9479 -22.5418 -0.7584 H 1 noname 0.0430 71 H27 2.2610 -23.4508 0.0185 H 1 noname 0.0430 72 H28 2.1479 -19.7206 1.7467 H 1 noname 0.0282 73 H29 0.8249 -18.8466 0.9446 H 1 noname 0.0282 74 H30 0.3968 -23.0658 1.5906 H 1 noname 0.0282 75 H31 1.8899 -22.2697 2.1347 H 1 noname 0.0282 76 H32 -0.4482 -20.9367 0.6856 H 1 noname 0.0301 77 H33 -0.9133 -21.4246 3.0648 H 1 noname 0.0233 78 H34 0.6047 -20.6276 3.5388 H 1 noname 0.0233 79 H35 -0.7113 -19.6775 2.8118 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 45 1 6 4 6 2 7 4 46 1 8 5 7 2 9 5 47 1 10 6 7 1 11 6 48 1 12 7 8 1 13 8 9 2 14 8 49 1 15 9 10 1 16 10 11 1 17 10 50 1 18 11 12 2 19 11 13 1 20 13 14 1 21 13 51 1 22 14 15 2 23 14 16 1 24 15 17 1 25 15 52 1 26 16 18 2 27 16 53 1 28 17 19 1 29 17 20 2 30 18 20 1 31 18 54 1 32 20 21 1 33 21 22 1 34 22 23 1 35 22 24 2 36 23 25 1 37 23 26 2 38 24 27 1 39 24 55 1 40 25 28 1 41 25 29 2 42 26 30 1 43 26 56 1 44 27 28 2 45 27 57 1 46 29 31 1 47 29 58 1 48 30 32 1 49 30 31 2 50 31 33 1 51 32 34 1 52 33 35 1 53 34 59 1 54 34 60 1 55 34 61 1 56 35 36 1 57 35 62 1 58 35 63 1 59 36 37 1 60 36 64 1 61 36 65 1 62 37 38 1 63 37 66 1 64 37 67 1 65 38 39 1 66 38 40 1 67 39 41 1 68 39 68 1 69 39 69 1 70 40 42 1 71 40 70 1 72 40 71 1 73 41 43 1 74 41 72 1 75 41 73 1 76 42 43 1 77 42 74 1 78 42 75 1 79 43 44 1 80 43 76 1 81 44 77 1 82 44 78 1 83 44 79 1 @SUBSTRUCTURE 1 noname 1