@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446617 89 94 1 SMALL USER_CHARGES @ATOM 1 Cl1 40.3349 -15.8751 -1.1471 Cl 1 noname -0.0680 2 C1 39.1029 -16.1201 -0.0091 C.2 1 noname 0.0293 3 C2 39.1438 -17.2089 0.8898 C.2 1 noname 0.0265 4 C3 38.0259 -15.2151 0.0248 C.2 1 noname 0.0192 5 O1 40.2007 -18.0768 0.8258 O.3 1 noname -0.2703 6 C4 38.0929 -17.3659 1.8178 C.2 1 noname 0.0216 7 C5 36.9739 -15.3790 0.9498 C.2 1 noname 0.0289 8 C6 40.3187 -19.2257 1.6688 C.3 1 noname 0.0424 9 C7 37.0139 -16.4619 1.8518 C.2 1 noname 0.0229 10 O2 35.8989 -14.5370 1.0199 O.3 1 noname -0.2702 11 N1 36.0059 -16.6538 2.7528 N.3 1 noname -0.0859 12 C8 35.7739 -13.3731 0.1990 C.3 1 noname 0.0424 13 C9 36.0449 -16.0208 3.9718 C.2 1 noname 0.0982 14 C10 34.9479 -17.4847 2.4449 C.2 1 noname 0.0486 15 O3 36.9778 -15.2578 4.3098 O.2 1 noname -0.2611 16 N2 35.0499 -16.2138 4.8658 N.3 1 noname 0.0973 17 O4 34.9059 -18.1097 1.2370 O.3 1 noname -0.2624 18 C11 33.9030 -17.7057 3.3589 C.2 1 noname 0.0910 19 C12 33.9989 -17.0247 4.6009 C.2 1 noname 0.0881 20 C13 32.8330 -18.5686 3.0249 C.2 1 noname 0.0598 21 O5 33.1379 -17.1346 5.5018 O.2 1 noname -0.2815 22 N3 31.8400 -18.8185 3.8489 N.2 1 noname -0.2315 23 C14 30.7800 -19.5994 3.6910 C.2 1 noname 0.0057 24 C15 30.4710 -20.3034 2.5051 C.2 1 noname 0.0409 25 C16 29.9120 -19.7184 4.7919 C.2 1 noname -0.0130 26 C17 29.3260 -21.1163 2.4281 C.2 1 noname 0.0669 27 C18 28.7660 -20.5293 4.7190 C.2 1 noname 0.0039 28 F1 29.0680 -21.7282 1.3062 F 1 noname -0.1530 29 C19 28.4710 -21.2462 3.5461 C.2 1 noname 0.0544 30 O6 27.3350 -22.0091 3.5382 O.3 1 noname -0.1899 31 C20 27.3540 -23.3290 3.1762 C.2 1 noname 0.0164 32 C21 26.5620 -23.7759 2.0953 C.2 1 noname 0.0038 33 C22 28.1489 -24.2489 3.8872 C.2 1 noname -0.0059 34 C23 26.6190 -25.1468 1.7384 C.2 1 noname 0.0407 35 C24 25.7410 -22.9049 1.3514 C.2 1 noname 0.0234 36 C25 28.1588 -25.5958 3.4973 C.2 1 noname -0.0051 37 N4 27.4049 -25.9957 2.4444 N.2 1 noname -0.2634 38 C26 25.8720 -25.6237 0.6495 C.2 1 noname 0.0346 39 C27 24.9900 -23.3819 0.2555 C.2 1 noname 0.0426 40 C28 25.0640 -24.7448 -0.0963 C.2 1 noname 0.0550 41 O7 24.1720 -22.5839 -0.4953 O.3 1 noname -0.2657 42 O8 24.3569 -25.1627 -1.1822 O.3 1 noname -0.2611 43 C29 23.9230 -21.2119 -0.1762 C.3 1 noname 0.0424 44 C30 23.6280 -26.3936 -1.1672 C.3 1 noname 0.0547 45 C31 22.7580 -26.4825 -2.4301 C.3 1 noname -0.0162 46 C32 22.0200 -25.1596 -2.7050 C.3 1 noname 0.0004 47 N5 21.4060 -24.6105 -1.4780 N.3 1 noname -0.3031 48 C33 21.0690 -23.1876 -1.6760 C.3 1 noname -0.0018 49 C34 20.2040 -25.3764 -1.0890 C.3 1 noname -0.0018 50 C35 20.5569 -22.5826 -0.3610 C.3 1 noname -0.0403 51 C36 19.6480 -24.8444 0.2398 C.3 1 noname -0.0403 52 C37 19.3180 -23.3505 0.1199 C.3 1 noname -0.0509 53 H1 38.0018 -14.4311 -0.6279 H 1 noname 0.0667 54 H2 38.1058 -18.1458 2.4748 H 1 noname 0.0668 55 H3 41.2396 -19.7526 1.4189 H 1 noname 0.0535 56 H4 40.3596 -18.9237 2.7168 H 1 noname 0.0535 57 H5 39.4737 -19.8976 1.5129 H 1 noname 0.0535 58 H6 34.8459 -12.8600 0.4540 H 1 noname 0.0535 59 H7 36.6098 -12.6951 0.3760 H 1 noname 0.0535 60 H8 35.7439 -13.6530 -0.8548 H 1 noname 0.0535 61 H9 35.0908 -15.7608 5.7218 H 1 noname 0.1418 62 H10 35.6498 -17.8986 0.6351 H 1 noname 0.2193 63 H11 32.8409 -19.0175 2.1070 H 1 noname 0.0849 64 H12 31.0759 -20.2253 1.6872 H 1 noname 0.0677 65 H13 30.1129 -19.2134 5.6559 H 1 noname 0.0646 66 H14 28.1480 -20.6043 5.5280 H 1 noname 0.0652 67 H15 28.7138 -23.9409 4.6792 H 1 noname 0.0666 68 H16 25.6930 -21.9170 1.6024 H 1 noname 0.0659 69 H17 28.7337 -26.2717 4.0003 H 1 noname 0.0840 70 H18 25.9279 -26.6086 0.3905 H 1 noname 0.0674 71 H19 24.8479 -20.6379 -0.2262 H 1 noname 0.0535 72 H20 23.4909 -21.1299 0.8227 H 1 noname 0.0535 73 H21 23.2160 -20.8049 -0.8991 H 1 noname 0.0535 74 H22 22.9780 -26.4265 -0.2902 H 1 noname 0.0572 75 H23 24.3099 -27.2445 -1.1421 H 1 noname 0.0572 76 H24 22.0350 -27.2904 -2.3111 H 1 noname 0.0303 77 H25 23.3949 -26.7084 -3.2860 H 1 noname 0.0303 78 H26 21.2640 -25.3135 -3.4759 H 1 noname 0.0431 79 H27 22.7579 -24.4496 -3.0829 H 1 noname 0.0431 80 H28 20.3070 -23.0815 -2.4509 H 1 noname 0.0430 81 H29 21.9609 -22.6386 -1.9799 H 1 noname 0.0430 82 H30 19.4381 -25.2974 -1.8630 H 1 noname 0.0430 83 H31 20.4600 -26.4263 -0.9530 H 1 noname 0.0430 84 H32 21.3419 -22.6495 0.3929 H 1 noname 0.0279 85 H33 20.2999 -21.5356 -0.5180 H 1 noname 0.0279 86 H34 18.7440 -25.3953 0.5018 H 1 noname 0.0279 87 H35 20.3929 -24.9884 1.0228 H 1 noname 0.0279 88 H36 19.0080 -22.9665 1.0929 H 1 noname 0.0267 89 H37 18.5050 -23.2134 -0.5939 H 1 noname 0.0267 @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 53 1 8 5 8 1 9 6 9 2 10 6 54 1 11 7 10 1 12 7 9 1 13 8 55 1 14 8 56 1 15 8 57 1 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 1 20 12 58 1 21 12 59 1 22 12 60 1 23 13 15 2 24 13 16 1 25 14 17 1 26 14 18 2 27 16 19 1 28 16 61 1 29 17 62 1 30 18 20 1 31 18 19 1 32 19 21 2 33 20 22 2 34 20 63 1 35 22 23 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 64 1 40 25 27 2 41 25 65 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 66 1 46 29 30 1 47 30 31 1 48 31 32 1 49 31 33 2 50 32 34 1 51 32 35 2 52 33 36 1 53 33 67 1 54 34 37 1 55 34 38 2 56 35 39 1 57 35 68 1 58 36 37 2 59 36 69 1 60 38 40 1 61 38 70 1 62 39 41 1 63 39 40 2 64 40 42 1 65 41 43 1 66 42 44 1 67 43 71 1 68 43 72 1 69 43 73 1 70 44 45 1 71 44 74 1 72 44 75 1 73 45 46 1 74 45 76 1 75 45 77 1 76 46 47 1 77 46 78 1 78 46 79 1 79 47 48 1 80 47 49 1 81 48 50 1 82 48 80 1 83 48 81 1 84 49 51 1 85 49 82 1 86 49 83 1 87 50 52 1 88 50 84 1 89 50 85 1 90 51 52 1 91 51 86 1 92 51 87 1 93 52 88 1 94 52 89 1 @SUBSTRUCTURE 1 noname 1