@MOLECULE 178376 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 6.0107 -1.7567 -1.1261 F 1 noname -0.1579 2 C1 4.7712 -1.8193 -1.5164 C.2 1 noname 0.0542 3 C2 4.3576 -2.7818 -2.5238 C.2 1 noname 0.0417 4 C3 3.8012 -0.9561 -0.9722 C.2 1 noname 0.0296 5 N1 5.1402 -3.7404 -3.0729 N.3 1 noname -0.1113 6 C4 3.0386 -2.8497 -3.0484 C.2 1 noname -0.0111 7 C5 2.4523 -1.0565 -1.4648 C.2 1 noname -0.0137 8 C6 6.1882 -4.2432 -2.3031 C.2 1 noname 0.1225 9 C7 2.0865 -1.9588 -2.5230 C.2 1 noname -0.0241 10 C8 1.4726 -0.1961 -0.8697 C.2 1 noname 0.0740 11 O1 6.2797 -3.8508 -1.1199 O.2 1 noname -0.2540 12 N2 7.1460 -5.1566 -2.7614 N.3 1 noname -0.1199 13 N3 1.9238 1.0129 -0.4972 N.2 1 noname -0.2345 14 C9 0.0899 -0.4488 -0.6380 C.2 1 noname 0.0432 15 C10 8.1265 -5.5452 -1.8974 C.2 1 noname 0.0006 16 C11 1.1893 1.9964 0.0633 C.2 1 noname 0.1043 17 C12 -0.5782 -1.7125 -0.9957 C.2 1 noname 0.0385 18 C13 -0.6792 0.5437 0.0476 C.2 1 noname 0.1077 19 C14 9.0320 -6.5007 -2.4363 C.2 1 noname 0.0192 20 C15 8.3443 -5.1099 -0.5319 C.2 1 noname -0.0188 21 N4 -0.1125 1.7442 0.3375 N.2 1 noname -0.2057 22 N5 1.8735 3.1151 0.4419 N.3 1 noname -0.0512 23 O2 -0.8539 -2.0794 -2.1584 O.2 1 noname -0.2883 24 N6 -0.8710 -2.4771 0.2305 N.3 1 noname -0.0608 25 O3 -1.9917 0.3744 0.4433 O.3 1 noname -0.2253 26 N7 10.0311 -6.9252 -1.6124 N.2 1 noname -0.2561 27 C16 9.3836 -5.5567 0.3146 C.2 1 noname -0.0271 28 C17 1.8613 3.5871 1.8366 C.3 1 noname 0.0380 29 C18 2.7353 3.7050 -0.5775 C.3 1 noname 0.0299 30 C19 -2.1345 -2.0631 0.8815 C.3 1 noname 0.0353 31 C20 -0.0348 -3.4962 0.7308 C.3 1 noname 0.0034 32 C21 -2.1371 -0.6283 1.4714 C.3 1 noname 0.0843 33 C22 10.2303 -6.5084 -0.3197 C.2 1 noname -0.0027 34 C23 3.2174 4.2687 2.2240 C.3 1 noname 0.0625 35 C24 1.6066 2.5443 2.9540 C.3 1 noname -0.0468 36 C25 4.1876 3.5959 -0.0374 C.3 1 noname 0.0600 37 C26 0.9892 -2.8896 1.6922 C.3 1 noname -0.0519 38 C27 -3.4429 -0.3923 2.2330 C.3 1 noname -0.0342 39 C28 -0.9111 -0.5170 2.3801 C.3 1 noname -0.0342 40 C29 11.3525 -7.0623 0.4323 C.3 1 noname 0.0304 41 O4 4.3503 3.8609 1.3916 O.3 1 noname -0.3783 42 H1 4.0830 -0.2392 -0.2009 H 1 noname 0.0660 43 H2 4.9514 -4.0646 -4.0107 H 1 noname 0.1386 44 H3 2.7662 -3.5614 -3.8278 H 1 noname 0.0640 45 H4 1.0760 -1.9675 -2.9316 H 1 noname 0.0630 46 H5 7.1297 -5.5292 -3.7000 H 1 noname 0.1385 47 H6 8.9624 -6.8958 -3.4498 H 1 noname 0.0856 48 H7 7.6619 -4.3773 -0.1008 H 1 noname 0.0640 49 H8 9.5169 -5.2075 1.3385 H 1 noname 0.0642 50 H9 0.9913 4.2381 1.7506 H 1 noname 0.0493 51 H10 2.6473 3.0715 -1.4601 H 1 noname 0.0459 52 H11 2.4673 4.7600 -0.6350 H 1 noname 0.0459 53 H12 -2.8714 -2.0677 0.0784 H 1 noname 0.0465 54 H13 -2.2442 -2.7438 1.7257 H 1 noname 0.0465 55 H14 -0.6906 -4.1526 1.3028 H 1 noname 0.0433 56 H15 0.5005 -3.8821 -0.1368 H 1 noname 0.0433 57 H16 3.1064 5.3354 2.0290 H 1 noname 0.0582 58 H17 3.4757 3.9215 3.2244 H 1 noname 0.0582 59 H18 1.7006 1.5397 2.5418 H 1 noname 0.0247 60 H19 2.3378 2.6798 3.7510 H 1 noname 0.0247 61 H20 0.6023 2.6798 3.3554 H 1 noname 0.0247 62 H21 4.4863 2.5540 -0.1528 H 1 noname 0.0580 63 H22 4.7618 4.3846 -0.5236 H 1 noname 0.0580 64 H23 0.6769 -3.0747 2.7199 H 1 noname 0.0243 65 H24 1.9638 -3.3468 1.5208 H 1 noname 0.0243 66 H25 1.0567 -1.8153 1.5208 H 1 noname 0.0243 67 H26 -3.2496 -0.4273 3.3052 H 1 noname 0.0260 68 H27 -3.8464 0.5850 1.9682 H 1 noname 0.0260 69 H28 -4.1630 -1.1666 1.9682 H 1 noname 0.0260 70 H29 -1.2278 -0.5458 3.4227 H 1 noname 0.0260 71 H30 -0.2356 -1.3493 2.1825 H 1 noname 0.0260 72 H31 -0.3966 0.4234 2.1825 H 1 noname 0.0260 73 H32 11.1571 -6.9658 1.5003 H 1 noname 0.0295 74 H33 11.4752 -8.1153 0.1790 H 1 noname 0.0295 75 H34 12.2629 -6.5191 0.1790 H 1 noname 0.0295 @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 19 47 1 52 20 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