@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446201 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1623 -24.3324 -4.2964 Cl 1 noname 0.0033 2 C1 2.3663 -24.7283 -3.1833 C.2 1 noname 0.1103 3 N1 2.9822 -25.9362 -3.2513 N.2 1 noname -0.1686 4 N2 2.7182 -23.8393 -2.2163 N.2 1 noname -0.1960 5 C2 3.9441 -26.2412 -2.3512 C.2 1 noname 0.0705 6 C3 3.6791 -24.1142 -1.2972 C.2 1 noname 0.0386 7 N3 4.6601 -27.3541 -2.2352 N.3 1 noname -0.1057 8 C4 4.3241 -25.3571 -1.3502 C.2 1 noname 0.0384 9 C5 5.4980 -27.2361 -1.1931 C.2 1 noname 0.1421 10 C6 5.3830 -25.9271 -0.4952 C.3 1 noname 0.0979 11 O1 6.2619 -28.1600 -0.8391 O.2 1 noname -0.2702 12 C7 4.9790 -26.0201 1.0067 C.3 1 noname 0.0304 13 C8 6.6810 -25.0570 -0.5012 C.3 1 noname 0.0269 14 C9 4.1479 -27.2020 1.4098 C.2 1 noname 0.0088 15 C10 6.3419 -25.7740 1.6837 C.3 1 noname 0.0904 16 N4 6.8809 -24.6640 0.8967 N.3 1 noname -0.3015 17 C11 7.9649 -25.7510 -1.0231 C.3 1 noname -0.0314 18 C12 4.6149 -28.3409 2.1188 C.2 1 noname 0.0571 19 C13 2.7869 -27.1600 1.0358 C.2 1 noname -0.0387 20 C14 6.3099 -25.3860 3.1027 C.2 1 noname 0.1396 21 C15 9.2598 -24.8979 -0.9921 C.3 1 noname -0.0367 22 F1 5.8648 -28.4409 2.4768 F 1 noname -0.1561 23 C16 3.7308 -29.3989 2.4378 C.2 1 noname 0.0372 24 C17 1.9099 -28.2069 1.3499 C.2 1 noname -0.0540 25 O2 5.2178 -25.3409 3.7138 O.2 1 noname -0.2694 26 N5 7.5038 -25.0680 3.6608 N.3 1 noname -0.1240 27 C18 9.0538 -23.5299 -1.6690 C.3 1 noname -0.0601 28 C19 9.7868 -24.6879 0.4438 C.3 1 noname -0.0601 29 C20 10.3377 -25.6689 -1.7790 C.3 1 noname -0.0601 30 Cl2 4.2398 -30.7818 3.2809 Cl 1 noname -0.0649 31 C21 2.3808 -29.3248 2.0508 C.2 1 noname -0.0143 32 C22 7.8038 -24.6629 4.9268 C.2 1 noname 0.0285 33 C23 9.1637 -24.3769 5.1729 C.2 1 noname 0.0394 34 C24 6.8717 -24.5099 5.9768 C.2 1 noname -0.0101 35 O3 10.0376 -24.5318 4.1290 O.3 1 noname -0.2692 36 C25 9.5727 -23.9469 6.4529 C.2 1 noname 0.0294 37 C26 7.2877 -24.0808 7.2468 C.2 1 noname -0.0101 38 C27 11.4356 -24.2488 4.2310 C.3 1 noname 0.0424 39 C28 8.6426 -23.7928 7.5039 C.2 1 noname 0.0034 40 C29 9.0556 -23.3608 8.7839 C.2 1 noname 0.0844 41 O4 10.2525 -23.0987 9.0370 O.2 1 noname -0.2597 42 O5 8.1716 -23.2097 9.7959 O.3 1 noname -0.2191 43 H1 3.9231 -23.4302 -0.5812 H 1 noname 0.0844 44 H2 4.5820 -28.1341 -2.8051 H 1 noname 0.1386 45 H3 4.3869 -25.1330 1.2507 H 1 noname 0.0389 46 H4 6.5309 -24.1500 -1.0881 H 1 noname 0.0479 47 H5 7.0078 -26.6270 1.5538 H 1 noname 0.0569 48 H6 6.2579 -23.8709 1.0678 H 1 noname 0.1233 49 H7 7.7809 -26.0419 -2.0581 H 1 noname 0.0288 50 H8 8.1459 -26.6549 -0.4421 H 1 noname 0.0288 51 H9 2.4229 -26.3529 0.5289 H 1 noname 0.0626 52 H10 0.9299 -28.1539 1.0709 H 1 noname 0.0623 53 H11 8.2617 -25.1299 3.0588 H 1 noname 0.1372 54 H12 8.3757 -22.9169 -1.0750 H 1 noname 0.0236 55 H13 8.6337 -23.6688 -2.6649 H 1 noname 0.0236 56 H14 10.0087 -23.0119 -1.7530 H 1 noname 0.0236 57 H15 9.7837 -25.6348 0.9848 H 1 noname 0.0236 58 H16 9.1707 -23.9669 0.9788 H 1 noname 0.0236 59 H17 10.8067 -24.3029 0.4109 H 1 noname 0.0236 60 H18 10.0127 -25.8169 -2.8100 H 1 noname 0.0236 61 H19 10.5087 -26.6428 -1.3170 H 1 noname 0.0236 62 H20 11.2737 -25.1088 -1.7800 H 1 noname 0.0236 63 H21 1.7318 -30.0818 2.2739 H 1 noname 0.0639 64 H22 5.8837 -24.7098 5.8329 H 1 noname 0.0640 65 H23 10.5586 -23.7418 6.6199 H 1 noname 0.0659 66 H24 6.5887 -23.9808 7.9859 H 1 noname 0.0631 67 H25 11.9045 -24.4447 3.2661 H 1 noname 0.0535 68 H26 11.5905 -23.2008 4.4920 H 1 noname 0.0535 69 H27 11.8975 -24.8887 4.9840 H 1 noname 0.0535 70 H28 8.5825 -22.9077 10.6320 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 6 43 1 10 7 9 1 11 7 44 1 12 8 10 1 13 9 11 2 14 9 10 1 15 10 12 1 16 10 13 1 17 12 14 1 18 12 15 1 19 12 45 1 20 13 16 1 21 13 17 1 22 13 46 1 23 14 18 2 24 14 19 1 25 15 20 1 26 15 16 1 27 15 47 1 28 16 48 1 29 17 21 1 30 17 49 1 31 17 50 1 32 18 22 1 33 18 23 1 34 19 24 2 35 19 51 1 36 20 25 2 37 20 26 1 38 21 27 1 39 21 28 1 40 21 29 1 41 23 30 1 42 23 31 2 43 24 31 1 44 24 52 1 45 26 32 1 46 26 53 1 47 27 54 1 48 27 55 1 49 27 56 1 50 28 57 1 51 28 58 1 52 28 59 1 53 29 60 1 54 29 61 1 55 29 62 1 56 31 63 1 57 32 33 2 58 32 34 1 59 33 35 1 60 33 36 1 61 34 37 2 62 34 64 1 63 35 38 1 64 36 39 2 65 36 65 1 66 37 39 1 67 37 66 1 68 38 67 1 69 38 68 1 70 38 69 1 71 39 40 1 72 40 41 2 73 40 42 1 74 42 70 1 @SUBSTRUCTURE 1 noname 1