@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3463 72 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1608 2.6217 1.4459 Cl 1 noname -0.0774 2 C1 4.3227 2.7518 -0.2421 C.2 1 noname 0.0115 3 C2 3.3287 2.3098 -1.1591 C.2 1 noname 0.0254 4 C3 5.5107 3.3359 -0.7200 C.2 1 noname -0.0217 5 C4 3.5576 2.4659 -2.5541 C.2 1 noname 0.0115 6 C5 2.1295 1.7108 -0.6890 C.2 1 noname 0.0287 7 C6 5.7247 3.4869 -2.0971 C.2 1 noname -0.0405 8 Cl2 2.4545 1.9619 -3.7451 Cl 1 noname -0.0774 9 C7 4.7536 3.0540 -3.0090 C.2 1 noname -0.0217 10 C8 2.0715 0.3418 -0.3329 C.2 1 noname 0.0663 11 C9 0.9634 2.4989 -0.5599 C.2 1 noname 0.0052 12 N1 0.8893 -0.1691 0.0981 N.2 1 noname -0.1814 13 N2 3.1805 -0.4421 -0.4158 N.3 1 noname -0.1054 14 C10 -0.2326 1.9259 -0.0929 C.2 1 noname 0.0051 15 C11 -0.2436 0.5549 0.2241 C.2 1 noname 0.0613 16 C12 3.2954 -1.7451 -0.0618 C.2 1 noname 0.0457 17 C13 -1.4347 2.6290 0.0881 C.2 1 noname 0.0304 18 N3 -1.3717 -0.0400 0.6672 N.2 1 noname -0.1929 19 O1 4.4204 -2.2631 -0.2277 O.2 1 noname -0.2730 20 N4 2.2773 -2.4711 0.4652 N.3 1 noname -0.0539 21 N5 -2.5338 1.9810 0.5512 N.2 1 noname -0.2262 22 C14 -2.5178 0.6570 0.8413 C.2 1 noname 0.0981 23 C15 2.3433 -3.8311 0.8833 C.3 1 noname 0.0182 24 N6 -3.6359 0.0561 1.2963 N.3 1 noname -0.0681 25 C16 2.6762 -4.7691 -0.2926 C.3 1 noname -0.0469 26 C17 3.3613 -4.0201 2.0254 C.3 1 noname -0.0469 27 C18 0.9471 -4.1940 1.4204 C.3 1 noname -0.0469 28 C19 -3.7200 -1.3388 1.5684 C.3 1 noname 0.0041 29 C20 -2.8560 -1.7668 2.7705 C.3 1 noname -0.0273 30 C21 -2.8810 -3.2958 2.9346 C.3 1 noname -0.0003 31 N7 -1.7600 -3.7678 3.7786 N.3 1 noname -0.3005 32 C22 -1.8941 -3.3827 5.2058 C.3 1 noname 0.0068 33 C23 -1.5350 -5.2208 3.6077 C.3 1 noname -0.0015 34 C24 -2.9612 -4.2167 5.9449 C.3 1 noname -0.0377 35 C25 -0.5300 -3.4746 5.9119 C.3 1 noname -0.0495 36 C26 -2.6372 -6.0638 4.2688 C.3 1 noname -0.0403 37 C27 -2.7352 -5.7247 5.7619 C.3 1 noname -0.0506 38 H1 6.2307 3.6579 -0.0710 H 1 noname 0.0638 39 H2 6.5887 3.9120 -2.4350 H 1 noname 0.0623 40 H3 4.9285 3.1710 -4.0091 H 1 noname 0.0638 41 H4 0.9884 3.4920 -0.8009 H 1 noname 0.0638 42 H5 3.9865 -0.0220 -0.7538 H 1 noname 0.1400 43 H6 -1.4887 3.6271 -0.1207 H 1 noname 0.0848 44 H7 1.4263 -2.0220 0.5763 H 1 noname 0.1329 45 H8 -4.4341 0.5972 1.4014 H 1 noname 0.1312 46 H9 2.6092 -5.8071 0.0334 H 1 noname 0.0249 47 H10 1.9692 -4.6050 -1.1066 H 1 noname 0.0249 48 H11 3.6862 -4.5800 -0.6546 H 1 noname 0.0249 49 H12 3.3112 -5.0441 2.3975 H 1 noname 0.0249 50 H13 4.3733 -3.8270 1.6684 H 1 noname 0.0249 51 H14 3.1332 -3.3330 2.8405 H 1 noname 0.0249 52 H15 0.9351 -5.2331 1.7525 H 1 noname 0.0249 53 H16 0.6911 -3.5489 2.2625 H 1 noname 0.0249 54 H17 0.2000 -4.0650 0.6344 H 1 noname 0.0249 55 H18 -3.4131 -1.8958 0.6804 H 1 noname 0.0433 56 H19 -4.7591 -1.5828 1.7874 H 1 noname 0.0433 57 H20 -3.2421 -1.2897 3.6716 H 1 noname 0.0293 58 H21 -1.8230 -1.4557 2.6205 H 1 noname 0.0293 59 H22 -2.7781 -3.7398 1.9426 H 1 noname 0.0431 60 H23 -3.8411 -3.6018 3.3506 H 1 noname 0.0431 61 H24 -2.1942 -2.3376 5.2659 H 1 noname 0.0464 62 H25 -0.5730 -5.4907 4.0438 H 1 noname 0.0430 63 H26 -1.4941 -5.4647 2.5457 H 1 noname 0.0430 64 H27 -2.9372 -3.9766 7.0090 H 1 noname 0.0282 65 H28 -3.9463 -3.9586 5.5569 H 1 noname 0.0282 66 H29 0.2009 -2.8816 5.3619 H 1 noname 0.0246 67 H30 -0.6181 -3.0796 6.9240 H 1 noname 0.0246 68 H31 -0.1860 -4.5056 5.9630 H 1 noname 0.0246 69 H32 -2.3992 -7.1208 4.1548 H 1 noname 0.0279 70 H33 -3.5933 -5.8627 3.7858 H 1 noname 0.0279 71 H34 -1.8152 -6.0236 6.2650 H 1 noname 0.0267 72 H35 -3.5703 -6.2696 6.2020 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 38 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 39 1 14 9 40 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 41 1 19 12 15 1 20 13 16 1 21 13 42 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 43 1 29 18 22 1 30 20 23 1 31 20 44 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 45 1 39 25 46 1 40 25 47 1 41 25 48 1 42 26 49 1 43 26 50 1 44 26 51 1 45 27 52 1 46 27 53 1 47 27 54 1 48 28 29 1 49 28 55 1 50 28 56 1 51 29 30 1 52 29 57 1 53 29 58 1 54 30 31 1 55 30 59 1 56 30 60 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 35 1 61 32 61 1 62 33 36 1 63 33 62 1 64 33 63 1 65 34 37 1 66 34 64 1 67 34 65 1 68 35 66 1 69 35 67 1 70 35 68 1 71 36 37 1 72 36 69 1 73 36 70 1 74 37 71 1 75 37 72 1 @SUBSTRUCTURE 1 noname 1