@MOLECULE 178379 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 6.0079 -1.7493 -1.1263 F 1 noname -0.1579 2 C1 4.7681 -1.8150 -1.5151 C.2 1 noname 0.0542 3 C2 4.3563 -2.7801 -2.5218 C.2 1 noname 0.0417 4 C3 3.8004 -0.9556 -0.9715 C.2 1 noname 0.0296 5 N1 5.1261 -3.7373 -3.0884 N.3 1 noname -0.1107 6 C4 3.0387 -2.8504 -3.0492 C.2 1 noname -0.0111 7 C5 2.4545 -1.0571 -1.4647 C.2 1 noname -0.0137 8 C6 6.1760 -4.2454 -2.3283 C.2 1 noname 0.1273 9 C7 2.0867 -1.9593 -2.5234 C.2 1 noname -0.0241 10 C8 1.4735 -0.1957 -0.8694 C.2 1 noname 0.0740 11 O1 6.2573 -3.8477 -1.1460 O.2 1 noname -0.2529 12 N2 7.1502 -5.1568 -2.7541 N.3 1 noname -0.1011 13 N3 1.9254 1.0116 -0.4966 N.2 1 noname -0.2345 14 C9 0.0895 -0.4484 -0.6380 C.2 1 noname 0.0432 15 C10 8.1189 -5.5227 -1.8605 C.2 1 noname 0.0255 16 C11 1.1870 1.9957 0.0555 C.2 1 noname 0.1043 17 C12 -0.5783 -1.7126 -0.9956 C.2 1 noname 0.0385 18 C13 -0.6799 0.5438 0.0483 C.2 1 noname 0.1077 19 N4 9.0197 -6.4516 -2.3474 N.2 1 noname -0.2326 20 C14 8.2868 -5.0453 -0.4894 C.2 1 noname -0.0040 21 N5 -0.1132 1.7432 0.3380 N.2 1 noname -0.2057 22 N6 1.8742 3.1147 0.4414 N.3 1 noname -0.0512 23 O2 -0.8539 -2.0798 -2.1583 O.2 1 noname -0.2883 24 N7 -0.8709 -2.4770 0.2305 N.3 1 noname -0.0608 25 O3 -1.9910 0.3743 0.4434 O.3 1 noname -0.2253 26 C15 10.0685 -6.9724 -1.6521 C.2 1 noname -0.0034 27 C16 9.3623 -5.5586 0.2721 C.2 1 noname -0.0402 28 C17 1.8617 3.5890 1.8378 C.3 1 noname 0.0380 29 C18 2.7362 3.7051 -0.5783 C.3 1 noname 0.0299 30 C19 -2.1344 -2.0632 0.8816 C.3 1 noname 0.0353 31 C20 -0.0346 -3.4960 0.7309 C.3 1 noname 0.0034 32 C21 -2.1371 -0.6280 1.4714 C.3 1 noname 0.0843 33 C22 10.2310 -6.5059 -0.3128 C.2 1 noname -0.0268 34 C23 3.2170 4.2685 2.2247 C.3 1 noname 0.0625 35 C24 1.6075 2.5444 2.9608 C.3 1 noname -0.0468 36 C25 4.1873 3.5959 -0.0375 C.3 1 noname 0.0600 37 C26 0.9895 -2.8891 1.6921 C.3 1 noname -0.0519 38 C27 -3.4433 -0.3916 2.2322 C.3 1 noname -0.0342 39 C28 -0.9117 -0.5167 2.3808 C.3 1 noname -0.0342 40 C29 11.3380 -7.0283 0.4829 C.3 1 noname 0.0057 41 O4 4.3501 3.8608 1.3910 O.3 1 noname -0.3783 42 H1 4.0821 -0.2398 -0.1992 H 1 noname 0.0660 43 H2 4.9281 -4.0549 -4.0265 H 1 noname 0.1386 44 H3 2.7679 -3.5623 -3.8289 H 1 noname 0.0640 45 H4 1.0760 -1.9677 -2.9315 H 1 noname 0.0630 46 H5 7.1541 -5.5427 -3.6875 H 1 noname 0.1400 47 H6 7.6162 -4.3135 -0.0391 H 1 noname 0.0656 48 H7 10.7235 -7.7021 -2.1282 H 1 noname 0.0842 49 H8 9.5200 -5.2276 1.2986 H 1 noname 0.0627 50 H9 0.9942 4.2429 1.7492 H 1 noname 0.0493 51 H10 2.6488 3.0717 -1.4610 H 1 noname 0.0459 52 H11 2.4685 4.7602 -0.6359 H 1 noname 0.0459 53 H12 -2.8714 -2.0681 0.0786 H 1 noname 0.0465 54 H13 -2.2438 -2.7439 1.7259 H 1 noname 0.0465 55 H14 -0.6902 -4.1524 1.3030 H 1 noname 0.0433 56 H15 0.5008 -3.8818 -0.1366 H 1 noname 0.0433 57 H16 3.1060 5.3354 2.0311 H 1 noname 0.0582 58 H17 3.4749 3.9199 3.2247 H 1 noname 0.0582 59 H18 1.7006 1.5391 2.5499 H 1 noname 0.0247 60 H19 2.3400 2.6808 3.7565 H 1 noname 0.0247 61 H20 0.6039 2.6808 3.3636 H 1 noname 0.0247 62 H21 4.4857 2.5539 -0.1527 H 1 noname 0.0580 63 H22 4.7618 4.3843 -0.5238 H 1 noname 0.0580 64 H23 0.6772 -3.0742 2.7199 H 1 noname 0.0243 65 H24 1.9641 -3.3461 1.5207 H 1 noname 0.0243 66 H25 1.0567 -1.8148 1.5207 H 1 noname 0.0243 67 H26 -3.2507 -0.4265 3.3045 H 1 noname 0.0260 68 H27 -3.8465 0.5857 1.9671 H 1 noname 0.0260 69 H28 -4.1634 -1.1658 1.9671 H 1 noname 0.0260 70 H29 -1.2289 -0.5455 3.4232 H 1 noname 0.0260 71 H30 -0.2360 -1.3490 2.1835 H 1 noname 0.0260 72 H31 -0.3970 0.4237 2.1835 H 1 noname 0.0260 73 H32 11.1069 -6.9193 1.5425 H 1 noname 0.0280 74 H33 11.4869 -8.0827 0.2501 H 1 noname 0.0280 75 H34 12.2466 -6.4730 0.2501 H 1 noname 0.0280 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 36 41 1 46 4 42 1 47 5 43 1 48 6 44 1 49 9 45 1 50 12 46 1 51 20 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1