@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446205 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.9613 -19.5536 2.9568 Cl 1 noname -0.0407 2 C1 11.0052 -18.2216 1.9189 C.2 1 noname 0.0497 3 N1 10.5921 -17.0095 2.3779 N.2 1 noname -0.2001 4 C2 11.4631 -18.3605 0.5899 C.2 1 noname 0.0024 5 C3 10.6081 -15.9205 1.5740 C.2 1 noname 0.0528 6 C4 11.4851 -17.2335 -0.2520 C.2 1 noname -0.0165 7 N2 10.2530 -14.6665 1.8450 N.3 1 noname -0.1078 8 C5 11.0450 -16.0004 0.2550 C.2 1 noname 0.0092 9 C6 10.4370 -13.9054 0.7541 C.2 1 noname 0.1419 10 C7 10.9530 -14.6844 -0.3978 C.3 1 noname 0.0964 11 O1 10.2220 -12.6733 0.7381 O.2 1 noname -0.2702 12 C8 10.0939 -14.6684 -1.6828 C.3 1 noname 0.0304 13 C9 12.2899 -14.1543 -0.9578 C.3 1 noname 0.0269 14 C10 8.6189 -14.8773 -1.5367 C.2 1 noname 0.0088 15 C11 10.5339 -13.3443 -2.3547 C.3 1 noname 0.0904 16 N3 11.8959 -13.0603 -1.8567 N.3 1 noname -0.3015 17 C12 13.3089 -13.6863 0.1052 C.3 1 noname -0.0314 18 C13 8.0048 -16.0853 -1.9567 C.2 1 noname 0.0571 19 C14 7.7998 -13.8613 -0.9967 C.2 1 noname -0.0387 20 C15 10.4899 -13.4073 -3.8277 C.2 1 noname 0.1396 21 C16 14.7459 -13.4582 -0.4237 C.3 1 noname -0.0367 22 F1 8.7398 -17.0442 -2.4577 F 1 noname -0.1561 23 C17 6.6068 -16.2642 -1.8326 C.2 1 noname 0.0372 24 C18 6.4138 -14.0363 -0.8726 C.2 1 noname -0.0540 25 O2 11.5518 -13.2502 -4.4716 O.2 1 noname -0.2694 26 N4 9.2908 -13.6622 -4.4106 N.3 1 noname -0.1240 27 C19 14.7818 -12.3922 -1.5357 C.3 1 noname -0.0601 28 C20 15.6028 -12.9612 0.7552 C.3 1 noname -0.0601 29 C21 15.3648 -14.7682 -0.9466 C.3 1 noname -0.0601 30 Cl2 5.8327 -17.6892 -2.3286 Cl 1 noname -0.0649 31 C22 5.8177 -15.2352 -1.2886 C.2 1 noname -0.0143 32 C23 8.9667 -13.7832 -5.7306 C.2 1 noname 0.0285 33 C24 7.6177 -14.0961 -6.0056 C.2 1 noname 0.0394 34 C25 9.8647 -13.6241 -6.8086 C.2 1 noname -0.0101 35 O3 6.7766 -14.2491 -4.9355 O.3 1 noname -0.2692 36 C26 7.1877 -14.2411 -7.3425 C.2 1 noname 0.0294 37 C27 9.4286 -13.7741 -8.1345 C.2 1 noname -0.0101 38 C28 5.4146 -14.6611 -5.0674 C.3 1 noname 0.0424 39 C29 8.0836 -14.0860 -8.4215 C.2 1 noname 0.0034 40 C30 7.6436 -14.2400 -9.7544 C.2 1 noname 0.0844 41 O4 8.4205 -14.0999 -10.7264 O.2 1 noname -0.2597 42 O5 6.3585 -14.5500 -10.0414 O.3 1 noname -0.2191 43 H1 11.7751 -19.2665 0.2359 H 1 noname 0.0654 44 H2 11.8111 -17.3124 -1.2149 H 1 noname 0.0628 45 H3 9.9250 -14.3484 2.7001 H 1 noname 0.1386 46 H4 10.4959 -15.4693 -2.3087 H 1 noname 0.0389 47 H5 12.7399 -14.9403 -1.5647 H 1 noname 0.0479 48 H6 9.9028 -12.5183 -2.0287 H 1 noname 0.0569 49 H7 12.5258 -13.0922 -2.6617 H 1 noname 0.1233 50 H8 13.3558 -14.4392 0.8932 H 1 noname 0.0288 51 H9 12.9468 -12.7562 0.5442 H 1 noname 0.0288 52 H10 8.2078 -12.9792 -0.6927 H 1 noname 0.0626 53 H11 5.8387 -13.2892 -0.4826 H 1 noname 0.0623 54 H12 8.5517 -13.7852 -3.7936 H 1 noname 0.1372 55 H13 14.2198 -11.5111 -1.2236 H 1 noname 0.0236 56 H14 14.3478 -12.7901 -2.4526 H 1 noname 0.0236 57 H15 15.8128 -12.1041 -1.7406 H 1 noname 0.0236 58 H16 15.6158 -13.7121 1.5463 H 1 noname 0.0236 59 H17 15.1878 -12.0331 1.1523 H 1 noname 0.0236 60 H18 16.6248 -12.7781 0.4233 H 1 noname 0.0236 61 H19 14.8728 -15.0832 -1.8666 H 1 noname 0.0236 62 H20 15.2608 -15.5542 -0.1976 H 1 noname 0.0236 63 H21 16.4248 -14.6172 -1.1566 H 1 noname 0.0236 64 H22 4.8067 -15.3471 -1.1935 H 1 noname 0.0639 65 H23 10.8426 -13.3951 -6.6475 H 1 noname 0.0640 66 H24 6.2086 -14.4630 -7.5295 H 1 noname 0.0659 67 H25 10.1036 -13.6540 -8.8915 H 1 noname 0.0631 68 H26 4.9655 -14.7210 -4.0754 H 1 noname 0.0535 69 H27 4.8555 -13.9370 -5.6624 H 1 noname 0.0535 70 H28 5.3625 -15.6440 -5.5364 H 1 noname 0.0535 71 H29 6.1825 -14.6359 -11.0003 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 4 43 1 7 5 7 1 8 5 8 2 9 6 8 1 10 6 44 1 11 7 9 1 12 7 45 1 13 8 10 1 14 9 11 2 15 9 10 1 16 10 12 1 17 10 13 1 18 12 14 1 19 12 15 1 20 12 46 1 21 13 16 1 22 13 17 1 23 13 47 1 24 14 18 2 25 14 19 1 26 15 20 1 27 15 16 1 28 15 48 1 29 16 49 1 30 17 21 1 31 17 50 1 32 17 51 1 33 18 22 1 34 18 23 1 35 19 24 2 36 19 52 1 37 20 25 2 38 20 26 1 39 21 27 1 40 21 28 1 41 21 29 1 42 23 30 1 43 23 31 2 44 24 31 1 45 24 53 1 46 26 32 1 47 26 54 1 48 27 55 1 49 27 56 1 50 27 57 1 51 28 58 1 52 28 59 1 53 28 60 1 54 29 61 1 55 29 62 1 56 29 63 1 57 31 64 1 58 32 33 2 59 32 34 1 60 33 35 1 61 33 36 1 62 34 37 2 63 34 65 1 64 35 38 1 65 36 39 2 66 36 66 1 67 37 39 1 68 37 67 1 69 38 68 1 70 38 69 1 71 38 70 1 72 39 40 1 73 40 41 2 74 40 42 1 75 42 71 1 @SUBSTRUCTURE 1 noname 1