@MOLECULE 50396821 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 7.1333 -1.8569 2.1049 S 1 noname -0.0612 2 O1 8.6487 -1.9099 1.6264 O.2 1 noname -0.1932 3 O2 7.0079 -0.8914 3.3619 O.2 1 noname -0.1932 4 N1 6.1417 -1.2593 0.8167 N.3 1 noname 0.0112 5 C1 6.5903 -3.5110 2.5622 C.3 1 noname 0.0604 6 C2 6.6268 0.1000 0.4007 C.3 1 noname 0.0316 7 C3 4.6994 -1.4683 1.1590 C.3 1 noname 0.0290 8 C4 5.5403 0.9353 -0.3369 C.3 1 noname 0.0216 9 C5 3.9391 -0.1511 1.4313 C.3 1 noname 0.0133 10 N2 4.1146 0.8046 0.2820 N.3 1 noname -0.2912 11 C6 5.8577 0.4394 -1.7693 C.3 1 noname -0.0482 12 C7 2.8412 0.9625 -0.5365 C.3 1 noname 0.0340 13 C8 2.9714 1.9633 -1.6155 C.2 1 noname -0.0281 14 C9 1.4655 1.1889 0.2024 C.3 1 noname -0.0452 15 C10 2.8470 1.5270 -2.9645 C.2 1 noname 0.0182 16 C11 3.1668 3.3380 -1.3429 C.2 1 noname 0.0039 17 N3 2.9414 2.4541 -3.9482 N.2 1 noname -0.2453 18 C12 3.2910 4.3006 -2.3660 C.2 1 noname 0.0134 19 C13 3.1705 3.7768 -3.6958 C.2 1 noname 0.0634 20 C14 3.5126 5.6733 -2.0136 C.2 1 noname 0.0827 21 N4 3.5528 4.5020 -4.7769 N.3 1 noname 0.0154 22 N5 3.6503 6.6206 -2.9921 N.2 1 noname -0.2172 23 N6 3.5598 6.0696 -0.6955 N.2 1 noname -0.2385 24 C15 4.8603 4.6357 -5.1560 C.2 1 noname 0.0044 25 C16 3.7847 7.9407 -2.6830 C.2 1 noname 0.0964 26 C17 3.6883 7.3837 -0.3618 C.2 1 noname 0.0686 27 C18 5.1431 5.4311 -6.3083 C.2 1 noname 0.0025 28 C19 5.9717 4.0289 -4.4628 C.2 1 noname 0.0228 29 N7 3.7843 8.2998 -1.3662 N.2 1 noname -0.2274 30 N8 3.9139 8.8627 -3.6468 N.3 1 noname -0.0771 31 C20 3.7223 7.8007 1.0370 C.3 1 noname 0.0696 32 N9 6.4582 5.5665 -6.6772 N.2 1 noname -0.2146 33 C21 7.3201 4.1833 -4.8593 C.2 1 noname 0.0783 34 C22 7.5258 4.9933 -6.0188 C.2 1 noname 0.0787 35 F1 8.3039 3.6276 -4.2144 F 1 noname -0.1465 36 O3 8.7796 5.1996 -6.4748 O.3 1 noname -0.2346 37 C23 9.3230 6.3574 -5.8579 C.3 1 noname 0.0441 38 H1 6.5622 -3.5968 3.6485 H 1 noname 0.0440 39 H2 5.5944 -3.6913 2.1576 H 1 noname 0.0440 40 H3 7.2856 -4.2465 2.1576 H 1 noname 0.0440 41 H4 6.8469 0.6246 1.3305 H 1 noname 0.0461 42 H5 7.4219 -0.0861 -0.3214 H 1 noname 0.0461 43 H6 4.2517 -1.9066 0.2671 H 1 noname 0.0458 44 H7 4.7029 -2.0244 2.0965 H 1 noname 0.0458 45 H8 5.5565 2.0237 -0.2805 H 1 noname 0.0478 46 H9 2.8773 -0.3957 1.4616 H 1 noname 0.0444 47 H10 4.4146 0.3201 2.2915 H 1 noname 0.0444 48 H11 5.8610 -0.6505 -1.7841 H 1 noname 0.0247 49 H12 5.0989 0.8098 -2.4586 H 1 noname 0.0247 50 H13 6.8367 0.8098 -2.0735 H 1 noname 0.0247 51 H14 2.8155 -0.0322 -0.9815 H 1 noname 0.0515 52 H15 1.6235 1.1629 1.2805 H 1 noname 0.0250 53 H16 1.0558 2.1583 -0.0815 H 1 noname 0.0250 54 H17 0.7667 0.4020 -0.0815 H 1 noname 0.0250 55 H18 2.6801 0.4865 -3.2431 H 1 noname 0.0843 56 H19 3.2239 3.6679 -0.3056 H 1 noname 0.0635 57 H20 2.8358 4.9603 -5.3209 H 1 noname 0.1358 58 H21 4.3693 5.9257 -6.8955 H 1 noname 0.0857 59 H22 5.7803 3.4143 -3.5832 H 1 noname 0.0672 60 H23 3.0956 9.2101 -4.1262 H 1 noname 0.1273 61 H24 4.8295 9.2101 -3.8938 H 1 noname 0.1273 62 H25 3.7378 6.9196 1.6785 H 1 noname 0.0312 63 H26 4.6169 8.3969 1.2168 H 1 noname 0.0312 64 H27 2.8374 8.3969 1.2600 H 1 noname 0.0312 65 H28 9.2724 6.2496 -4.7745 H 1 noname 0.0535 66 H29 10.3626 6.4776 -6.1629 H 1 noname 0.0535 67 H30 8.7513 7.2339 -6.1629 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 35 1 38 33 34 1 39 34 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 21 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1