@MOLECULE 174536 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 6.7573 7.3173 0.6845 F 1 noname -0.1622 2 C1 5.9069 7.0788 -0.3641 C.3 1 noname 0.4653 3 F2 4.6299 6.9223 0.1095 F 1 noname -0.1622 4 F3 5.9453 8.1381 -1.2336 F 1 noname -0.1622 5 C2 6.3205 5.8634 -1.0593 C.2 1 noname 0.0907 6 O1 6.3570 4.7745 -0.4465 O.2 1 noname -0.2598 7 N1 6.6609 5.9151 -2.3543 N.3 1 noname -0.0427 8 C3 7.0603 4.7413 -3.0258 C.3 1 noname 0.0281 9 C4 7.3768 5.0591 -4.4151 C.2 1 noname -0.0397 10 C5 8.6972 5.4344 -4.7994 C.2 1 noname -0.0251 11 C6 6.3709 5.0030 -5.4307 C.2 1 noname -0.0427 12 C7 9.0014 5.7468 -6.1768 C.2 1 noname -0.0272 13 C8 6.6260 5.2960 -6.8069 C.2 1 noname -0.0505 14 C9 10.3308 6.1610 -6.4950 C.2 1 noname 0.0303 15 C10 7.9525 5.6631 -7.1731 C.2 1 noname -0.0332 16 N2 11.3963 5.7261 -5.7294 N.2 1 noname -0.2030 17 C11 10.5885 7.0791 -7.5668 C.2 1 noname -0.0090 18 C12 12.6842 6.1191 -5.9160 C.2 1 noname 0.0515 19 C13 11.8949 7.4925 -7.8163 C.2 1 noname -0.0133 20 N3 13.6976 5.7211 -5.0854 N.2 1 noname -0.2299 21 C14 12.9449 7.0065 -6.9941 C.2 1 noname -0.0105 22 C15 14.9929 6.1316 -5.2694 C.2 1 noname 0.0954 23 C16 14.2855 7.3902 -7.1549 C.2 1 noname 0.0567 24 N4 15.2290 6.9443 -6.3138 N.2 1 noname -0.2366 25 N5 16.0926 5.8507 -4.5010 N.3 1 noname -0.0528 26 N6 14.7157 8.2832 -8.0191 N.3 1 noname -0.0852 27 C17 15.9948 5.9396 -3.0547 C.3 1 noname 0.0380 28 C18 17.3873 5.6484 -5.1526 C.3 1 noname 0.0299 29 C19 15.1254 7.8840 -9.3310 C.3 1 noname 0.0365 30 C20 14.9268 9.5793 -7.4661 C.3 1 noname 0.0284 31 C21 17.1918 6.7275 -2.4278 C.3 1 noname 0.0625 32 C22 15.9536 4.5555 -2.3867 C.3 1 noname -0.0468 33 C23 18.4248 6.6889 -4.6346 C.3 1 noname 0.0600 34 C24 16.3222 8.7562 -9.8573 C.3 1 noname 0.0625 35 C25 13.9429 8.0065 -10.2941 C.3 1 noname -0.0469 36 C26 16.4606 9.8755 -7.5784 C.3 1 noname 0.0599 37 O2 18.0678 7.3815 -3.3970 O.3 1 noname -0.3783 38 O3 17.1139 9.4447 -8.8269 O.3 1 noname -0.3783 39 H1 6.6176 6.8145 -2.8120 H 1 noname 0.1316 40 H2 7.9845 4.4174 -2.5472 H 1 noname 0.0483 41 H3 6.1905 4.0843 -3.0321 H 1 noname 0.0483 42 H4 9.4759 5.4826 -4.0382 H 1 noname 0.0633 43 H5 5.3581 4.7227 -5.1412 H 1 noname 0.0626 44 H6 5.8338 5.2412 -7.5536 H 1 noname 0.0622 45 H7 8.1658 5.8808 -8.2196 H 1 noname 0.0629 46 H8 9.7863 7.4650 -8.1959 H 1 noname 0.0645 47 H9 12.0914 8.1817 -8.6375 H 1 noname 0.0632 48 H10 15.0437 6.4594 -2.9397 H 1 noname 0.0493 49 H11 17.7217 4.6611 -4.8341 H 1 noname 0.0459 50 H12 17.2153 5.8508 -6.2098 H 1 noname 0.0459 51 H13 15.4208 6.8431 -9.1986 H 1 noname 0.0492 52 H14 14.3865 10.2696 -8.1139 H 1 noname 0.0459 53 H15 14.6601 9.4989 -6.4122 H 1 noname 0.0459 54 H16 16.7652 7.5495 -1.8531 H 1 noname 0.0582 55 H17 17.8327 5.9947 -1.9375 H 1 noname 0.0582 56 H18 15.9572 4.6746 -1.3033 H 1 noname 0.0247 57 H19 15.0477 4.0317 -2.6917 H 1 noname 0.0247 58 H20 16.8268 3.9787 -2.6917 H 1 noname 0.0247 59 H21 19.3251 6.1310 -4.3771 H 1 noname 0.0580 60 H22 18.4701 7.4828 -5.3802 H 1 noname 0.0580 61 H23 17.0306 8.0697 -10.3208 H 1 noname 0.0582 62 H24 15.8864 9.5665 -10.4418 H 1 noname 0.0582 63 H25 13.0187 8.1023 -9.7242 H 1 noname 0.0247 64 H26 14.0755 8.8875 -10.9220 H 1 noname 0.0247 65 H27 13.8920 7.1171 -10.9220 H 1 noname 0.0247 66 H28 16.5680 10.9602 -7.5831 H 1 noname 0.0580 67 H29 16.9490 9.2828 -6.8049 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 10 12 1 12 11 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 10 42 1 47 11 43 1 48 13 44 1 49 15 45 1 50 17 46 1 51 19 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1