@MOLECULE 178458 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 2.6148 4.0678 2.4651 F 1 noname -0.1591 2 C1 3.4987 4.9290 2.0533 C.2 1 noname 0.0570 3 C2 3.7120 5.1088 0.6916 C.2 1 noname 0.0229 4 C3 4.2299 5.6692 2.9750 C.2 1 noname 0.0265 5 C4 2.9808 4.3686 -0.2301 C.2 1 noname 0.0763 6 C5 4.6564 6.0289 0.2516 C.2 1 noname -0.0085 7 C6 5.1743 6.5893 2.5350 C.2 1 noname 0.0057 8 N1 2.5367 3.1146 0.0769 N.2 1 noname -0.2288 9 C7 2.6814 4.8959 -1.5026 C.2 1 noname 0.0488 10 C8 5.3875 6.7692 1.1733 C.2 1 noname -0.0279 11 N2 5.8792 7.3029 3.4236 N.3 1 noname -0.1095 12 C9 1.8290 2.3380 -0.7887 C.2 1 noname 0.1055 13 C10 3.1596 6.2688 -1.8181 C.2 1 noname 0.0394 14 C11 1.9756 4.0610 -2.4246 C.2 1 noname 0.1091 15 C12 6.1554 6.7871 4.6291 C.2 1 noname 0.1294 16 N3 1.5538 2.8165 -2.0421 N.2 1 noname -0.2005 17 N4 1.3402 1.1199 -0.3749 N.3 1 noname -0.0488 18 O1 4.3432 6.6344 -1.6513 O.2 1 noname -0.2882 19 N5 2.0966 7.1690 -2.3517 N.3 1 noname -0.0608 20 O2 1.6948 4.4173 -3.7315 O.3 1 noname -0.2253 21 O3 6.8129 7.4528 5.4580 O.2 1 noname -0.2325 22 O4 5.7235 5.5486 4.9484 O.3 1 noname -0.1865 23 C13 0.3531 1.0507 0.6596 C.3 1 noname 0.0412 24 C14 1.5225 -0.1837 -0.9674 C.3 1 noname 0.0412 25 C15 1.7048 6.8814 -3.7562 C.3 1 noname 0.0353 26 C16 1.5142 8.2028 -1.5900 C.3 1 noname 0.0034 27 C17 0.8616 5.5875 -3.8777 C.3 1 noname 0.0843 28 C18 6.0162 5.0020 6.2259 C.3 1 noname 0.0809 29 C19 0.9812 0.2299 1.8545 C.3 1 noname 0.0628 30 C20 -0.7396 0.2833 -0.1367 C.3 1 noname -0.0332 31 C21 2.1798 -1.1381 0.1159 C.3 1 noname 0.0628 32 C22 0.0321 -0.5419 -1.2059 C.3 1 noname -0.0332 33 C23 0.2925 7.6611 -0.8450 C.3 1 noname -0.0519 34 C24 0.1714 5.5548 -5.2428 C.3 1 noname -0.0342 35 C25 -0.1363 5.5837 -2.7179 C.3 1 noname -0.0342 36 C26 5.4169 3.5981 6.3295 C.3 1 noname 0.0673 37 O5 1.4416 -1.0834 1.3894 O.3 1 noname -0.3780 38 O6 5.7096 3.0515 7.6070 O.3 1 noname -0.3938 39 H1 4.0627 5.5282 4.0429 H 1 noname 0.0670 40 H2 4.8236 6.1700 -0.8162 H 1 noname 0.0631 41 H3 6.1281 7.4907 0.8283 H 1 noname 0.0639 42 H4 6.2022 8.2295 3.1847 H 1 noname 0.1395 43 H5 0.0236 2.0091 1.0608 H 1 noname 0.0496 44 H6 2.1514 -0.1780 -1.8577 H 1 noname 0.0496 45 H7 1.0605 7.7092 -4.0523 H 1 noname 0.0465 46 H8 2.6400 6.7019 -4.2866 H 1 noname 0.0465 47 H9 2.2680 8.4772 -0.8521 H 1 noname 0.0433 48 H10 1.1701 8.9383 -2.3172 H 1 noname 0.0433 49 H11 7.1017 4.9091 6.2607 H 1 noname 0.0597 50 H12 5.5009 5.6428 6.9414 H 1 noname 0.0597 51 H13 1.8819 0.7502 2.1803 H 1 noname 0.0583 52 H14 0.1857 0.0180 2.5689 H 1 noname 0.0583 53 H15 -1.2124 -0.4218 0.5470 H 1 noname 0.0284 54 H16 -1.3447 1.0217 -0.6626 H 1 noname 0.0284 55 H17 2.0668 -2.1643 -0.2335 H 1 noname 0.0583 56 H18 3.1708 -0.7466 0.3457 H 1 noname 0.0583 57 H19 -0.2488 -0.1627 -2.1884 H 1 noname 0.0284 58 H20 -0.0983 -1.5985 -0.9717 H 1 noname 0.0284 59 H21 0.4598 7.7353 0.2295 H 1 noname 0.0243 60 H22 -0.5871 8.2447 -1.1169 H 1 noname 0.0243 61 H23 0.1344 6.6175 -1.1169 H 1 noname 0.0243 62 H24 0.0174 4.5197 -5.5474 H 1 noname 0.0260 63 H25 -0.7917 6.0608 -5.1752 H 1 noname 0.0260 64 H26 0.7968 6.0608 -5.9783 H 1 noname 0.0260 65 H27 -0.3716 4.5551 -2.4445 H 1 noname 0.0260 66 H28 0.3005 6.0966 -1.8611 H 1 noname 0.0260 67 H29 -1.0487 6.0966 -3.0220 H 1 noname 0.0260 68 H30 4.3314 3.6910 6.2947 H 1 noname 0.0587 69 H31 5.9322 2.9573 5.6140 H 1 noname 0.0587 70 H32 5.6977 2.0930 7.5553 H 1 noname 0.2101 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 9 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 17 23 1 25 17 24 1 26 19 25 1 27 19 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 24 32 1 34 25 27 1 35 26 33 1 36 27 34 1 37 27 35 1 38 28 36 1 39 29 37 1 40 30 32 1 41 31 37 1 42 36 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 11 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 28 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 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1