@MOLECULE 50119617 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 2.7352 -3.8168 -11.8334 F 1 noname -0.1465 2 C1 2.5551 -3.2780 -10.6629 C.2 1 noname 0.0784 3 C2 3.4692 -2.3267 -10.1164 C.2 1 noname 0.0791 4 C3 1.4345 -3.5996 -9.8464 C.2 1 noname 0.0232 5 O1 4.5521 -1.9543 -10.8314 O.3 1 noname -0.2346 6 N1 3.2588 -1.7865 -8.8717 N.2 1 noname -0.2145 7 C4 1.2028 -3.0246 -8.5606 C.2 1 noname 0.0044 8 C5 4.2257 -0.8288 -11.6333 C.3 1 noname 0.0441 9 C6 2.1837 -2.0951 -8.0703 C.2 1 noname 0.0029 10 N2 0.0736 -3.3857 -7.8526 N.3 1 noname 0.0211 11 C7 -0.2522 -2.8074 -6.6685 C.2 1 noname 0.0711 12 N3 -0.3805 -1.4672 -6.5286 N.2 1 noname -0.1972 13 C8 -0.1516 -3.4342 -5.4271 C.2 1 noname -0.0950 14 C9 -0.2602 -1.2072 -5.2246 C.2 1 noname -0.0236 15 N4 -0.1498 -2.3963 -4.5645 N.3 1 noname -0.1009 16 C10 -0.0297 -4.8239 -5.1320 C.2 1 noname 0.0895 17 C11 -0.2911 0.0677 -4.5863 C.2 1 noname 0.0077 18 C12 -0.1154 -2.4686 -3.2215 C.2 1 noname -0.0826 19 N5 -0.5221 -5.7527 -6.0082 N.2 1 noname -0.2175 20 N6 0.5311 -5.2287 -3.9455 N.2 1 noname -0.2387 21 C13 -0.3155 -0.0166 -3.1634 C.2 1 noname -0.0068 22 C14 -0.2633 -1.2774 -2.4626 C.2 1 noname -0.0100 23 C15 -0.5074 -7.0735 -5.6784 C.2 1 noname 0.0978 24 C16 0.5528 -6.5415 -3.5985 C.2 1 noname 0.0700 25 N7 -0.3218 -1.4662 -1.0919 N.3 1 noname -0.1275 26 N8 0.0176 -7.4454 -4.4701 N.2 1 noname -0.2315 27 N9 -0.9978 -7.9927 -6.5211 N.3 1 noname -0.0770 28 C17 1.1320 -6.9735 -2.3298 C.3 1 noname 0.0698 29 C18 0.6620 -0.8088 -0.2455 C.3 1 noname 0.0160 30 C19 -1.2732 -2.4131 -0.4925 C.3 1 noname 0.0160 31 C20 1.1775 -1.6995 0.9259 C.3 1 noname 0.0116 32 C21 -0.4660 -3.5720 0.1675 C.3 1 noname 0.0116 33 N10 0.8564 -3.1525 0.7435 N.3 1 noname -0.2984 34 C22 1.0887 -3.8643 1.9993 C.3 1 noname 0.0219 35 C23 2.5556 -3.7134 2.4072 C.3 1 noname 0.0590 36 O2 2.7812 -4.4047 3.6268 O.3 1 noname -0.3832 37 C24 4.1427 -4.2647 4.0054 C.3 1 noname 0.0356 38 H1 0.7152 -4.3252 -10.2262 H 1 noname 0.0672 39 H2 3.9806 0.0166 -10.9903 H 1 noname 0.0535 40 H3 5.0778 -0.5716 -12.2625 H 1 noname 0.0535 41 H4 3.3682 -1.0673 -12.2625 H 1 noname 0.0535 42 H5 2.1122 -1.6239 -7.0900 H 1 noname 0.0857 43 H6 -0.5390 -4.1020 -8.2155 H 1 noname 0.1358 44 H7 -0.2957 1.0117 -5.1312 H 1 noname 0.0660 45 H8 0.0260 -3.4496 -2.7680 H 1 noname 0.0813 46 H9 -0.3759 0.9110 -2.5941 H 1 noname 0.0641 47 H10 -1.9544 -7.9273 -6.8387 H 1 noname 0.1273 48 H11 -0.4110 -8.7509 -6.8387 H 1 noname 0.1273 49 H12 1.1498 -8.0627 -2.2907 H 1 noname 0.0312 50 H13 2.1489 -6.5902 -2.2454 H 1 noname 0.0312 51 H14 0.5296 -6.5902 -1.5062 H 1 noname 0.0312 52 H15 1.5095 -0.6228 -0.9052 H 1 noname 0.0448 53 H16 0.1238 0.0281 0.1996 H 1 noname 0.0448 54 H17 -1.7837 -1.8651 0.2995 H 1 noname 0.0448 55 H18 -1.8443 -2.8306 -1.3218 H 1 noname 0.0448 56 H19 2.2658 -1.6417 0.9087 H 1 noname 0.0444 57 H20 0.6295 -1.3941 1.8172 H 1 noname 0.0444 58 H21 -1.0523 -3.9093 1.0222 H 1 noname 0.0444 59 H22 -0.2172 -4.2697 -0.6322 H 1 noname 0.0444 60 H23 0.4847 -3.3542 2.7497 H 1 noname 0.0454 61 H24 0.9141 -4.9184 1.7837 H 1 noname 0.0454 62 H25 3.1669 -4.2264 1.6647 H 1 noname 0.0579 63 H26 2.7375 -2.6622 2.6307 H 1 noname 0.0579 64 H27 4.2185 -4.2569 5.0927 H 1 noname 0.0529 65 H28 4.7183 -5.1002 3.6070 H 1 noname 0.0529 66 H29 4.5362 -3.3296 3.6070 H 1 noname 0.0529 @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 10 11 1 12 11 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 25 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 4 38 1 43 8 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 17 44 1 49 18 45 1 50 21 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 37 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1