@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3459 68 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1391 2.4281 1.2585 Cl 1 noname -0.0774 2 C1 4.3051 2.4181 -0.4333 C.2 1 noname 0.0115 3 C2 3.3080 1.9112 -1.3123 C.2 1 noname 0.0254 4 C3 5.5060 2.9361 -0.9543 C.2 1 noname -0.0217 5 C4 3.5480 1.9342 -2.7142 C.2 1 noname 0.0115 6 C5 2.0970 1.3792 -0.7983 C.2 1 noname 0.0287 7 C6 5.7299 2.9562 -2.3382 C.2 1 noname -0.0405 8 Cl2 2.4360 1.3532 -3.8621 Cl 1 noname -0.0774 9 C7 4.7559 2.4572 -3.2132 C.2 1 noname -0.0217 10 C8 1.9350 -0.0066 -0.5522 C.2 1 noname 0.0663 11 C9 1.0200 2.2483 -0.5242 C.2 1 noname 0.0052 12 N1 0.7460 -0.4525 -0.0672 N.2 1 noname -0.1814 13 N2 2.9649 -0.8595 -0.8032 N.3 1 noname -0.1054 14 C10 -0.1909 1.7413 -0.0232 C.2 1 noname 0.0051 15 C11 -0.3080 0.3534 0.2008 C.2 1 noname 0.0613 16 C12 2.9768 -2.1994 -0.6151 C.2 1 noname 0.0457 17 C13 -1.3089 2.5354 0.2718 C.2 1 noname 0.0304 18 N3 -1.4630 -0.1654 0.6768 N.2 1 noname -0.1929 19 O1 1.9928 -2.8293 -0.1661 O.2 1 noname -0.2730 20 N4 4.1177 -2.8483 -0.9360 N.3 1 noname -0.0539 21 N5 -2.4400 1.9584 0.7468 N.2 1 noname -0.2262 22 C14 -2.5311 0.6225 0.9508 C.2 1 noname 0.0981 23 C15 4.3407 -4.2502 -0.8070 C.3 1 noname 0.0182 24 N6 -3.6841 0.1106 1.4179 N.3 1 noname -0.0678 25 C16 3.3757 -5.0622 -1.6939 C.3 1 noname -0.0469 26 C17 5.7776 -4.5162 -1.2889 C.3 1 noname -0.0469 27 C18 4.2316 -4.7092 0.6600 C.3 1 noname -0.0469 28 C19 -3.8722 -1.2782 1.6509 C.3 1 noname 0.0092 29 C20 -5.2962 -1.5842 2.1649 C.3 1 noname -0.0096 30 C21 -5.4062 -3.1081 2.3930 C.3 1 noname 0.0040 31 C22 -5.5432 -0.8471 3.4969 C.3 1 noname -0.0574 32 C23 -6.3382 -1.1261 1.1250 C.3 1 noname -0.0574 33 N7 -6.7553 -3.4800 2.8840 N.3 1 noname -0.3087 34 C24 -7.5123 -4.2340 1.8681 C.3 1 noname -0.0136 35 C25 -6.6773 -4.2640 4.1290 C.3 1 noname -0.0136 36 H1 6.2279 3.3032 -0.3322 H 1 noname 0.0638 37 H2 6.6028 3.3342 -2.7071 H 1 noname 0.0623 38 H3 4.9379 2.4803 -4.2181 H 1 noname 0.0638 39 H4 1.1169 3.2523 -0.6932 H 1 noname 0.0638 40 H5 3.7778 -0.4655 -1.1511 H 1 noname 0.1400 41 H6 -1.2810 3.5464 0.1308 H 1 noname 0.0848 42 H7 4.8497 -2.3143 -1.2809 H 1 noname 0.1329 43 H8 -4.4182 0.7176 1.5969 H 1 noname 0.1312 44 H9 3.6446 -6.1181 -1.6598 H 1 noname 0.0249 45 H10 2.3507 -4.9511 -1.3398 H 1 noname 0.0249 46 H11 3.4366 -4.7111 -2.7238 H 1 noname 0.0249 47 H12 6.0056 -5.5801 -1.2098 H 1 noname 0.0249 48 H13 5.8846 -4.2081 -2.3298 H 1 noname 0.0249 49 H14 6.4856 -3.9551 -0.6769 H 1 noname 0.0249 50 H15 4.5286 -5.7551 0.7420 H 1 noname 0.0249 51 H16 4.8856 -4.1031 1.2870 H 1 noname 0.0249 52 H17 3.2056 -4.6091 1.0130 H 1 noname 0.0249 53 H18 -3.1442 -1.6181 2.3909 H 1 noname 0.0439 54 H19 -3.7062 -1.8231 0.7200 H 1 noname 0.0439 55 H20 -4.6423 -3.3971 3.1180 H 1 noname 0.0436 56 H21 -5.1813 -3.6241 1.4571 H 1 noname 0.0436 57 H22 -6.5412 -1.0781 3.8710 H 1 noname 0.0237 58 H23 -4.8053 -1.1641 4.2360 H 1 noname 0.0237 59 H24 -5.4622 0.2298 3.3520 H 1 noname 0.0237 60 H25 -7.3452 -1.3311 1.4911 H 1 noname 0.0237 61 H26 -6.2443 -0.0551 0.9451 H 1 noname 0.0237 62 H27 -6.1832 -1.6600 0.1871 H 1 noname 0.0237 63 H28 -8.5203 -4.4339 2.2341 H 1 noname 0.0394 64 H29 -7.5863 -3.6510 0.9501 H 1 noname 0.0394 65 H30 -7.0164 -5.1809 1.6491 H 1 noname 0.0394 66 H31 -7.6833 -4.4899 4.4871 H 1 noname 0.0394 67 H32 -6.1384 -5.1969 3.9571 H 1 noname 0.0394 68 H33 -6.1574 -3.6849 4.8941 H 1 noname 0.0394 @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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 37 1 14 9 38 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 39 1 19 12 15 1 20 13 16 1 21 13 40 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 41 1 29 18 22 1 30 20 23 1 31 20 42 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 43 1 39 25 44 1 40 25 45 1 41 25 46 1 42 26 47 1 43 26 48 1 44 26 49 1 45 27 50 1 46 27 51 1 47 27 52 1 48 28 29 1 49 28 53 1 50 28 54 1 51 29 30 1 52 29 31 1 53 29 32 1 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 31 58 1 59 31 59 1 60 32 60 1 61 32 61 1 62 32 62 1 63 33 34 1 64 33 35 1 65 34 63 1 66 34 64 1 67 34 65 1 68 35 66 1 69 35 67 1 70 35 68 1 @SUBSTRUCTURE 1 noname 1