@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3461 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.6057 1.8864 -3.7752 Cl 1 noname -0.0774 2 C1 3.6277 2.3645 -2.5031 C.2 1 noname 0.0115 3 C2 3.2826 2.2275 -1.1290 C.2 1 noname 0.0254 4 C3 4.8747 2.9105 -2.8641 C.2 1 noname -0.0217 5 C4 4.2146 2.6446 -0.1389 C.2 1 noname 0.0115 6 C5 2.0285 1.6795 -0.7529 C.2 1 noname 0.0287 7 C6 5.7836 3.3216 -1.8800 C.2 1 noname -0.0405 8 Cl2 3.9176 2.5306 1.5312 Cl 1 noname -0.0774 9 C7 5.4546 3.1887 -0.5238 C.2 1 noname -0.0217 10 C8 1.8874 0.3155 -0.3959 C.2 1 noname 0.0663 11 C9 0.8884 2.5126 -0.7199 C.2 1 noname 0.0052 12 N1 0.6563 -0.1423 -0.0528 N.2 1 noname -0.1814 13 N2 2.9644 -0.5154 -0.3928 N.3 1 noname -0.1054 14 C10 -0.3627 1.9926 -0.3439 C.2 1 noname 0.0051 15 C11 -0.4537 0.6257 -0.0168 C.2 1 noname 0.0613 16 C12 2.9923 -1.8214 -0.0267 C.2 1 noname 0.0457 17 C13 -1.5468 2.7447 -0.2618 C.2 1 noname 0.0304 18 N3 -1.6338 0.0777 0.3432 N.2 1 noname -0.1929 19 O1 4.1023 -2.3903 -0.0987 O.2 1 noname -0.2730 20 N4 1.9033 -2.4974 0.4152 N.3 1 noname -0.0539 21 N5 -2.7029 2.1468 0.1182 N.2 1 noname -0.2262 22 C14 -2.7569 0.8238 0.4153 C.2 1 noname 0.0981 23 C15 1.8692 -3.8564 0.8413 C.3 1 noname 0.0182 24 N6 -3.8810 0.2058 0.8054 N.3 1 noname -0.0681 25 C16 2.2542 -4.8164 -0.2996 C.3 1 noname -0.0469 26 C17 2.7802 -4.0864 2.0634 C.3 1 noname -0.0469 27 C18 0.4151 -4.1494 1.2554 C.3 1 noname -0.0469 28 C19 -5.1121 0.8599 1.0474 C.3 1 noname 0.0041 29 C20 -6.1482 -0.1571 1.5595 C.3 1 noname -0.0273 30 C21 -5.7302 -0.8130 2.8916 C.3 1 noname -0.0004 31 N7 -4.4542 -1.5530 2.7937 N.3 1 noname -0.2986 32 C22 -3.9173 -1.8580 4.1338 C.3 1 noname 0.0219 33 C23 -4.5913 -2.8041 2.0177 C.3 1 noname 0.0219 34 C24 -2.5442 -2.5330 3.9968 C.3 1 noname 0.0595 35 C25 -3.2153 -3.4740 1.8807 C.3 1 noname 0.0595 36 O2 -2.6623 -3.6929 3.1758 O.3 1 noname -0.3786 37 H1 5.1326 3.0116 -3.8481 H 1 noname 0.0638 38 H2 6.6846 3.7157 -2.1509 H 1 noname 0.0623 39 H3 6.1306 3.4947 0.1782 H 1 noname 0.0638 40 H4 0.9703 3.5017 -0.9649 H 1 noname 0.0638 41 H5 3.8114 -0.1343 -0.6687 H 1 noname 0.1400 42 H6 -1.5428 3.7429 -0.4808 H 1 noname 0.0848 43 H7 1.0672 -2.0113 0.4542 H 1 noname 0.1329 44 H8 -3.8270 -0.7451 0.9844 H 1 noname 0.1312 45 H9 2.1161 -5.8484 0.0253 H 1 noname 0.0249 46 H10 1.6231 -4.6293 -1.1696 H 1 noname 0.0249 47 H11 3.2982 -4.6743 -0.5796 H 1 noname 0.0249 48 H12 2.6412 -5.0994 2.4415 H 1 noname 0.0249 49 H13 3.8262 -3.9553 1.7865 H 1 noname 0.0249 50 H14 2.5282 -3.3743 2.8505 H 1 noname 0.0249 51 H15 0.3250 -5.1823 1.5945 H 1 noname 0.0249 52 H16 0.1160 -3.4833 2.0665 H 1 noname 0.0249 53 H17 -0.2519 -3.9963 0.4064 H 1 noname 0.0249 54 H18 -5.4772 1.3109 0.1234 H 1 noname 0.0433 55 H19 -4.9762 1.6410 1.7985 H 1 noname 0.0433 56 H20 -6.3093 -0.9220 0.8005 H 1 noname 0.0293 57 H21 -7.0913 0.3669 1.7176 H 1 noname 0.0293 58 H22 -6.5223 -1.4870 3.2227 H 1 noname 0.0431 59 H23 -5.6262 -0.0159 3.6307 H 1 noname 0.0431 60 H24 -3.7973 -0.9359 4.7049 H 1 noname 0.0454 61 H25 -4.5964 -2.5240 4.6688 H 1 noname 0.0454 62 H26 -5.2773 -3.4860 2.5217 H 1 noname 0.0454 63 H27 -4.9683 -2.5940 1.0177 H 1 noname 0.0454 64 H28 -1.8382 -1.8349 3.5428 H 1 noname 0.0579 65 H29 -2.1783 -2.8219 4.9819 H 1 noname 0.0579 66 H30 -3.3233 -4.4280 1.3667 H 1 noname 0.0579 67 H31 -2.5513 -2.8280 1.3037 H 1 noname 0.0579 @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 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 38 1 14 9 39 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 40 1 19 12 15 1 20 13 16 1 21 13 41 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 42 1 29 18 22 1 30 20 23 1 31 20 43 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 44 1 39 25 45 1 40 25 46 1 41 25 47 1 42 26 48 1 43 26 49 1 44 26 50 1 45 27 51 1 46 27 52 1 47 27 53 1 48 28 29 1 49 28 54 1 50 28 55 1 51 29 30 1 52 29 56 1 53 29 57 1 54 30 31 1 55 30 58 1 56 30 59 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 60 1 61 32 61 1 62 33 35 1 63 33 62 1 64 33 63 1 65 34 36 1 66 34 64 1 67 34 65 1 68 35 36 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1