@MOLECULE 245483 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 0.7161 5.2904 -0.5556 F 1 noname -0.1601 2 C1 0.4520 4.1879 0.0824 C.2 1 noname 0.0513 3 C2 0.4518 4.2137 1.5231 C.2 1 noname 0.0217 4 C3 0.1786 3.0200 -0.6746 C.2 1 noname 0.0438 5 C4 0.7209 5.4054 2.2958 C.2 1 noname -0.0181 6 C5 0.1666 2.9995 2.2153 C.2 1 noname 0.0024 7 C6 -0.0953 1.8370 0.0610 C.2 1 noname 0.0379 8 C7 0.3475 6.6972 1.7926 C.2 1 noname 0.0231 9 C8 1.3683 5.3813 3.5907 C.2 1 noname -0.0131 10 C9 -0.0910 1.8160 1.4934 C.2 1 noname 0.0151 11 N1 -0.3847 0.6923 -0.6325 N.2 1 noname -0.2398 12 N2 0.6319 7.8132 2.5377 N.2 1 noname -0.2215 13 C10 1.6518 6.5401 4.3600 C.2 1 noname 0.0092 14 C11 -0.3844 0.5662 2.1018 C.2 1 noname 0.0299 15 C12 -0.6811 -0.5172 -0.0674 C.2 1 noname 0.0274 16 C13 1.2537 7.7679 3.7638 C.2 1 noname 0.0633 17 N3 -0.4576 0.1640 3.3899 N.3 1 noname -0.1035 18 C14 -0.6741 -0.5652 1.3335 C.2 1 noname 0.0324 19 O1 1.4930 8.9230 4.4202 O.3 1 noname -0.2416 20 C15 -0.7781 -1.1493 3.3975 C.2 1 noname 0.1307 21 C16 -0.1472 1.0004 4.4875 C.3 1 noname 0.0470 22 N4 -0.9252 -1.6049 2.1368 N.3 1 noname -0.1058 23 C17 2.7693 9.4227 4.0491 C.3 1 noname 0.0563 24 O2 -0.9182 -1.8433 4.4277 O.2 1 noname -0.2509 25 C18 -1.0433 0.8518 5.7625 C.3 1 noname 0.0632 26 C19 1.3878 0.9066 4.7130 C.3 1 noname -0.0322 27 C20 -1.2737 -2.9136 1.7444 C.3 1 noname 0.0008 28 C21 3.0405 10.7318 4.7931 C.3 1 noname -0.0162 29 O3 -0.1921 1.0122 6.9191 O.3 1 noname -0.3796 30 C22 1.7148 -0.2141 5.7078 C.3 1 noname -0.0280 31 C23 4.4157 11.2702 4.3933 C.3 1 noname -0.0002 32 C24 0.9622 0.0921 7.0558 C.3 1 noname 0.0468 33 N5 4.6749 12.5212 5.1042 N.3 1 noname -0.3092 34 C25 5.9889 13.0357 4.7221 C.3 1 noname -0.0136 35 C26 3.6476 13.5015 4.7558 C.3 1 noname -0.0136 36 H1 0.1789 3.0310 -1.7645 H 1 noname 0.0676 37 H2 0.1454 2.9758 3.3049 H 1 noname 0.0637 38 H3 -0.1568 6.8320 0.8357 H 1 noname 0.0846 39 H4 1.6632 4.4223 4.0167 H 1 noname 0.0631 40 H5 2.1381 6.4909 5.3343 H 1 noname 0.0667 41 H6 -0.9072 -1.3827 -0.6902 H 1 noname 0.0857 42 H7 -0.4463 1.9823 4.1208 H 1 noname 0.0500 43 H8 3.4857 8.6801 4.4004 H 1 noname 0.0573 44 H9 2.6953 9.6480 2.9853 H 1 noname 0.0573 45 H10 -1.7437 1.6865 5.7913 H 1 noname 0.0583 46 H11 -1.4139 -0.1723 5.8064 H 1 noname 0.0583 47 H12 1.8287 0.6102 3.7612 H 1 noname 0.0284 48 H13 1.6940 1.8382 5.1889 H 1 noname 0.0284 49 H14 -1.4370 -3.5272 2.6303 H 1 noname 0.0404 50 H15 -2.1867 -2.8837 1.1497 H 1 noname 0.0404 51 H16 -0.4666 -3.3416 1.1497 H 1 noname 0.0404 52 H17 2.3048 11.4536 4.4384 H 1 noname 0.0303 53 H18 3.0952 10.4857 5.8535 H 1 noname 0.0303 54 H19 1.2905 -1.1299 5.2963 H 1 noname 0.0290 55 H20 2.7844 -0.1509 5.9081 H 1 noname 0.0290 56 H21 5.1629 10.5616 4.7506 H 1 noname 0.0431 57 H22 4.3725 11.5295 3.3354 H 1 noname 0.0431 58 H23 1.6642 0.6273 7.6952 H 1 noname 0.0566 59 H24 0.5245 -0.8473 7.3937 H 1 noname 0.0566 60 H25 6.5656 13.2614 5.6191 H 1 noname 0.0394 61 H26 6.5149 12.2858 4.1312 H 1 noname 0.0394 62 H27 5.8660 13.9433 4.1312 H 1 noname 0.0394 63 H28 3.2152 13.9141 5.6674 H 1 noname 0.0394 64 H29 4.0953 14.3044 4.1703 H 1 noname 0.0394 65 H30 2.8665 13.0167 4.1703 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 21 17 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 25 29 1 33 26 30 1 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 33 35 1 40 4 36 1 41 6 37 1 42 8 38 1 43 9 39 1 44 13 40 1 45 15 41 1 46 21 42 1 47 23 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 34 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1