@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439156 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 9.8005 -6.4103 6.9314 F 1 noname -0.1658 2 C1 10.0414 -6.6643 5.6764 C.2 1 noname 0.0186 3 C2 9.5894 -5.7822 4.6794 C.2 1 noname -0.0066 4 C3 10.7544 -7.8213 5.3164 C.2 1 noname -0.0066 5 C4 9.8503 -6.0572 3.3264 C.2 1 noname -0.0393 6 C5 11.0144 -8.0953 3.9624 C.2 1 noname -0.0393 7 C6 10.5623 -7.2162 2.9564 C.2 1 noname -0.0497 8 C7 10.8323 -7.5162 1.5354 C.3 1 noname -0.0008 9 N1 10.2142 -8.7292 1.1184 N.3 1 noname -0.0171 10 N2 10.8672 -9.7742 0.7134 N.2 1 noname -0.2925 11 C8 8.8901 -8.9582 1.0614 C.2 1 noname -0.0607 12 C9 9.9791 -10.7272 0.3855 C.2 1 noname 0.0299 13 C10 8.6890 -10.2532 0.6015 C.2 1 noname 0.0139 14 C11 7.4779 -10.9482 0.3825 C.2 1 noname -0.0124 15 C12 6.1758 -10.6331 0.7886 C.2 1 noname -0.0009 16 C13 7.3529 -12.1532 -0.3184 C.2 1 noname -0.0951 17 C14 5.3367 -11.6351 0.3126 C.2 1 noname 0.0690 18 C15 5.6227 -9.5850 1.5447 C.2 1 noname -0.0098 19 N3 6.0668 -12.5372 -0.3503 N.3 1 noname -0.0338 20 N4 4.0046 -11.6131 0.5457 N.2 1 noname -0.2492 21 C16 4.2277 -9.5500 1.7957 C.2 1 noname -0.0334 22 C17 3.4426 -10.6050 1.2637 C.2 1 noname 0.0134 23 C18 3.6406 -8.5029 2.5568 C.2 1 noname 0.0125 24 C19 4.2686 -7.4078 3.1489 C.2 1 noname 0.0293 25 C20 2.3025 -8.3219 2.8909 C.2 1 noname -0.0685 26 N5 3.3565 -6.6507 3.7799 N.2 1 noname -0.2950 27 N6 2.1945 -7.2008 3.6209 N.3 1 noname -0.0247 28 C21 0.9864 -6.6827 4.1490 C.3 1 noname -0.0380 29 H1 9.0713 -4.9401 4.9354 H 1 noname 0.0653 30 H2 11.0844 -8.4663 6.0355 H 1 noname 0.0653 31 H3 9.5152 -5.4121 2.6094 H 1 noname 0.0627 32 H4 11.5303 -8.9382 3.7084 H 1 noname 0.0627 33 H5 11.9123 -7.5972 1.3984 H 1 noname 0.0540 34 H6 10.4742 -6.7071 0.8954 H 1 noname 0.0540 35 H7 8.1710 -8.2801 1.3055 H 1 noname 0.0816 36 H8 10.2231 -11.6552 0.0385 H 1 noname 0.0863 37 H9 8.1209 -12.6672 -0.7533 H 1 noname 0.0796 38 H10 6.2287 -8.8580 1.9177 H 1 noname 0.0637 39 H11 5.7228 -13.3372 -0.7783 H 1 noname 0.1537 40 H12 2.4335 -10.6289 1.4148 H 1 noname 0.0846 41 H13 5.2666 -7.2018 3.1169 H 1 noname 0.0863 42 H14 1.5264 -8.9318 2.6299 H 1 noname 0.0815 43 H15 1.1854 -5.7666 4.7060 H 1 noname 0.0453 44 H16 0.2933 -6.4596 3.3360 H 1 noname 0.0453 45 H17 0.5323 -7.4147 4.8191 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 31 1 10 6 7 1 11 6 32 1 12 7 8 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