@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439901 80 87 1 SMALL USER_CHARGES @ATOM 1 S1 9.0214 -5.7101 0.8907 S.3 1 noname -0.1998 2 C1 7.3035 -5.6660 0.6477 C.2 1 noname 0.0381 3 C2 9.0464 -4.0061 0.5998 C.2 1 noname 0.0198 4 C3 6.4725 -6.8029 0.7478 C.2 1 noname 0.0011 5 C4 6.7835 -4.3991 0.3278 C.2 1 noname 0.0191 6 C5 7.7994 -3.4351 0.3088 C.2 1 noname 0.0013 7 C6 10.2133 -3.2261 0.6418 C.2 1 noname -0.0230 8 C7 6.9854 -8.0698 1.1268 C.2 1 noname 0.0090 9 C8 5.0955 -6.6429 0.4778 C.2 1 noname -0.0248 10 C9 5.3995 -4.2450 0.0749 C.2 1 noname 0.0055 11 C10 7.7183 -2.0511 0.0459 C.2 1 noname -0.0373 12 C11 10.1262 -1.8461 0.3879 C.2 1 noname -0.0523 13 C12 7.7273 -8.2357 2.3228 C.2 1 noname 0.0537 14 C13 6.7374 -9.2037 0.3209 C.2 1 noname -0.0200 15 C14 4.5675 -5.3819 0.1529 C.2 1 noname -0.0214 16 N1 4.8684 -3.0260 -0.1879 N.3 1 noname -0.1316 17 C15 8.8822 -1.2611 0.0900 C.2 1 noname -0.0549 18 O1 7.9492 -7.1597 3.1488 O.3 1 noname -0.1934 19 C16 8.2252 -9.5076 2.6928 C.2 1 noname 0.0217 20 C17 7.2303 -10.4666 0.6849 C.2 1 noname -0.0510 21 C18 4.0544 -2.7190 -1.2268 C.2 1 noname 0.1367 22 C19 8.6891 -7.2257 4.3068 C.2 1 noname -0.0514 23 C20 8.9611 -9.6075 3.8978 C.2 1 noname 0.0918 24 C21 7.9732 -10.6195 1.8650 C.2 1 noname -0.0099 25 O2 3.6824 -3.5689 -2.0677 O.2 1 noname -0.2709 26 C22 3.6364 -1.3230 -1.3878 C.3 1 noname 0.0729 27 N2 8.8861 -6.0537 4.9978 N.3 1 noname -0.1049 28 C23 9.1961 -8.4736 4.6968 C.2 1 noname 0.0683 29 O3 9.4291 -10.7034 4.2809 O.2 1 noname -0.2932 30 N3 4.8063 -0.4250 -1.5077 N.3 1 noname -0.2923 31 C24 8.3441 -4.8168 4.5178 C.3 1 noname 0.0286 32 C25 9.6450 -5.9237 6.2087 C.3 1 noname 0.0286 33 C26 4.3833 0.9778 -1.3137 C.3 1 noname 0.0120 34 C27 5.4622 -0.5680 -2.8286 C.3 1 noname 0.0120 35 C28 9.4920 -3.8248 4.2759 C.3 1 noname 0.0599 36 C29 10.7918 -4.9257 5.9798 C.3 1 noname 0.0599 37 C30 5.6002 1.9108 -1.3966 C.3 1 noname 0.0159 38 C31 6.6731 0.3729 -2.9346 C.3 1 noname 0.0159 39 O4 10.2689 -3.7027 5.4659 O.3 1 noname -0.3786 40 N4 6.2561 1.7059 -2.6465 N.3 1 noname -0.1348 41 C32 6.4370 2.7179 -3.5354 C.2 1 noname -0.0350 42 C33 5.3310 3.4369 -4.0333 C.2 1 noname -0.0489 43 C34 7.7329 3.0580 -3.9724 C.2 1 noname -0.0489 44 C35 5.5190 4.4839 -4.9522 C.2 1 noname -0.0111 45 C36 7.9218 4.1039 -4.8913 C.2 1 noname -0.0111 46 C37 6.8149 4.8189 -5.3812 C.2 1 noname -0.0107 47 F1 6.9898 5.7909 -6.2321 F 1 noname -0.1700 48 H1 11.1131 -3.6570 0.8559 H 1 noname 0.0637 49 H2 4.4615 -7.4408 0.5378 H 1 noname 0.0630 50 H3 6.8313 -1.6040 -0.1779 H 1 noname 0.0629 51 H4 10.9671 -1.2691 0.4179 H 1 noname 0.0623 52 H5 6.2013 -9.1157 -0.5439 H 1 noname 0.0630 53 H6 3.5645 -5.2918 -0.0160 H 1 noname 0.0639 54 H7 5.1434 -2.2920 0.3820 H 1 noname 0.1371 55 H8 8.8232 -0.2591 -0.0969 H 1 noname 0.0622 56 H9 7.0473 -11.2755 0.0910 H 1 noname 0.0623 57 H10 8.3251 -11.5444 2.1190 H 1 noname 0.0631 58 H11 3.0574 -1.0510 -0.5048 H 1 noname 0.0527 59 H12 2.9944 -1.2250 -2.2657 H 1 noname 0.0527 60 H13 9.7390 -8.5825 5.5498 H 1 noname 0.0702 61 H14 7.7791 -4.9207 3.5899 H 1 noname 0.0459 62 H15 7.6760 -4.4037 5.2749 H 1 noname 0.0459 63 H16 10.0739 -6.8556 6.5668 H 1 noname 0.0459 64 H17 8.9930 -5.5317 6.9918 H 1 noname 0.0459 65 H18 3.9252 1.0909 -0.3307 H 1 noname 0.0444 66 H19 3.6572 1.2609 -2.0786 H 1 noname 0.0444 67 H20 5.8111 -1.5919 -2.9635 H 1 noname 0.0444 68 H21 4.7542 -0.3279 -3.6255 H 1 noname 0.0444 69 H22 10.1229 -4.1887 3.4650 H 1 noname 0.0580 70 H23 9.0839 -2.8508 4.0040 H 1 noname 0.0580 71 H24 11.3027 -4.7327 6.9238 H 1 noname 0.0580 72 H25 11.5037 -5.3476 5.2679 H 1 noname 0.0580 73 H26 5.2701 2.9438 -1.2686 H 1 noname 0.0448 74 H27 6.2911 1.6649 -0.5886 H 1 noname 0.0448 75 H28 7.4250 0.0690 -2.2065 H 1 noname 0.0448 76 H29 7.1000 0.2850 -3.9365 H 1 noname 0.0448 77 H30 4.3870 3.1970 -3.7273 H 1 noname 0.0640 78 H31 8.5408 2.5441 -3.6193 H 1 noname 0.0640 79 H32 4.7110 4.9979 -5.3062 H 1 noname 0.0653 80 H33 8.8647 4.3430 -5.1992 H 1 noname 0.0653 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 48 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 49 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 50 1 22 12 17 1 23 12 51 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 52 1 28 15 53 1 29 16 21 1 30 16 54 1 31 17 55 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 56 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 57 1 44 26 30 1 45 26 58 1 46 26 59 1 47 27 31 1 48 27 32 1 49 28 60 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 61 1 54 31 62 1 55 32 36 1 56 32 63 1 57 32 64 1 58 33 37 1 59 33 65 1 60 33 66 1 61 34 38 1 62 34 67 1 63 34 68 1 64 35 39 1 65 35 69 1 66 35 70 1 67 36 39 1 68 36 71 1 69 36 72 1 70 37 40 1 71 37 73 1 72 37 74 1 73 38 40 1 74 38 75 1 75 38 76 1 76 40 41 1 77 41 42 2 78 41 43 1 79 42 44 1 80 42 77 1 81 43 45 2 82 43 78 1 83 44 46 2 84 44 79 1 85 45 46 1 86 45 80 1 87 46 47 1 @SUBSTRUCTURE 1 noname 1