@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439157 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 31.7260 -8.3217 4.5882 F 1 noname -0.1653 2 C1 30.6579 -7.8217 5.1423 C.2 1 noname 0.0242 3 C2 29.3838 -8.2736 4.7523 C.2 1 noname -0.0042 4 C3 30.7768 -6.8286 6.1304 C.2 1 noname -0.0134 5 C4 28.2227 -7.7346 5.3434 C.2 1 noname -0.0310 6 C5 29.6248 -6.2875 6.7254 C.2 1 noname -0.0436 7 C6 28.3527 -6.7405 6.3345 C.2 1 noname -0.0590 8 C7 26.8886 -8.2046 4.9165 C.3 1 noname 0.0025 9 N1 26.6396 -7.9355 3.5405 N.3 1 noname -0.0171 10 N2 26.4256 -8.8535 2.6495 N.2 1 noname -0.2925 11 C8 26.5675 -6.7164 2.9785 C.2 1 noname -0.0607 12 C9 26.2115 -8.2534 1.4665 C.2 1 noname 0.0299 13 C10 26.3055 -6.8754 1.6245 C.2 1 noname 0.0139 14 C11 26.1484 -5.8873 0.6265 C.2 1 noname -0.0124 15 C12 26.5104 -4.5363 0.6435 C.2 1 noname -0.0009 16 C13 25.5724 -6.0903 -0.6324 C.2 1 noname -0.0951 17 C14 26.1303 -3.9862 -0.5753 C.2 1 noname 0.0690 18 C15 27.1574 -3.7202 1.5886 C.2 1 noname -0.0098 19 N3 25.5674 -4.9392 -1.3264 N.3 1 noname -0.0338 20 N4 26.3503 -2.6831 -0.8623 N.2 1 noname -0.2492 21 C16 27.3933 -2.3531 1.2997 C.2 1 noname -0.0334 22 C17 26.9603 -1.8680 0.0387 C.2 1 noname 0.0134 23 C18 28.0433 -1.5030 2.2357 C.2 1 noname 0.0125 24 C19 28.5513 -1.8260 3.4918 C.2 1 noname 0.0293 25 C20 28.3253 -0.1450 2.1168 C.2 1 noname -0.0685 26 N5 29.0883 -0.7329 4.0578 N.2 1 noname -0.2950 27 N6 28.9492 0.2570 3.2358 N.3 1 noname -0.0247 28 C21 29.3962 1.5781 3.4879 C.3 1 noname -0.0380 29 H1 29.2987 -8.9926 4.0314 H 1 noname 0.0656 30 H2 31.6988 -6.4965 6.4174 H 1 noname 0.0653 31 H3 29.7107 -5.5655 7.4415 H 1 noname 0.0623 32 H4 27.5216 -6.3405 6.7706 H 1 noname 0.0626 33 H5 26.1046 -7.7285 5.5085 H 1 noname 0.0540 34 H6 26.8286 -9.2816 5.0885 H 1 noname 0.0540 35 H7 26.6765 -5.8344 3.4776 H 1 noname 0.0816 36 H8 26.0195 -8.7414 0.5915 H 1 noname 0.0863 37 H9 25.1983 -6.9753 -0.9774 H 1 noname 0.0796 38 H10 27.4633 -4.1191 2.4737 H 1 noname 0.0637 39 H11 25.2183 -4.8182 -2.2224 H 1 noname 0.1537 40 H12 27.1052 -0.8920 -0.2202 H 1 noname 0.0846 41 H13 28.5263 -2.7490 3.9269 H 1 noname 0.0863 42 H14 28.1002 0.4520 1.3208 H 1 noname 0.0815 43 H15 29.8682 1.6311 4.4700 H 1 noname 0.0453 44 H16 30.1222 1.8731 2.7299 H 1 noname 0.0453 45 H17 28.5502 2.2651 3.4639 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 31 1 12 7 32 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 10 12 2 19 11 13 2 20 11 35 1 21 12 13 1 22 12 36 1 23 13 14 1 24 14 15 1 25 14 16 2 26 15 17 2 27 15 18 1 28 16 19 1 29 16 37 1 30 17 20 1 31 17 19 1 32 18 21 2 33 18 38 1 34 19 39 1 35 20 22 2 36 21 23 1 37 21 22 1 38 22 40 1 39 23 24 1 40 23 25 2 41 24 26 2 42 24 41 1 43 25 27 1 44 25 42 1 45 26 27 1 46 27 28 1 47 28 43 1 48 28 44 1 49 28 45 1 @SUBSTRUCTURE 1 noname 1