@MOLECULE 172308 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 5.8935 -1.5529 2.1720 F 1 noname -0.1570 2 C1 4.6195 -1.3893 2.3785 C.2 1 noname 0.0637 3 C2 4.1281 -0.7192 3.5451 C.2 1 noname 0.0393 4 C3 3.6464 -1.8680 1.4556 C.2 1 noname 0.0195 5 C4 5.0085 -0.0464 4.5191 C.2 1 noname 0.0311 6 C5 2.7465 -0.5947 3.8621 C.2 1 noname -0.0003 7 C6 2.2119 -1.6928 1.6869 C.2 1 noname -0.0104 8 O1 4.7133 -0.0208 5.7334 O.2 1 noname -0.2914 9 N1 6.2345 0.5908 4.0356 N.3 1 noname -0.0634 10 C7 1.8029 -1.0830 2.9225 C.2 1 noname -0.0350 11 C8 1.1883 -2.0885 0.6989 C.2 1 noname -0.0052 12 C9 7.1621 0.9552 5.1171 C.3 1 noname 0.0190 13 C10 6.3253 1.4421 2.8109 C.3 1 noname 0.0190 14 C11 -0.2056 -2.4131 0.9791 C.2 1 noname 0.0144 15 C12 1.6366 -2.1441 -0.6620 C.2 1 noname -0.0206 16 C13 8.4795 0.3704 4.5691 C.3 1 noname 0.0119 17 C14 7.6384 0.9453 2.1391 C.3 1 noname 0.0119 18 C15 -0.8441 -2.3760 2.1363 C.1 1 noname -0.0193 19 C16 -1.0492 -2.8393 -0.0743 C.2 1 noname 0.0216 20 C17 0.7594 -2.5669 -1.6875 C.2 1 noname -0.0092 21 N2 8.7722 0.7088 3.1193 N.3 1 noname -0.2977 22 C18 -1.4713 -2.3493 3.1674 C.1 1 noname -0.0298 23 N3 -0.5245 -2.8993 -1.3345 N.2 1 noname -0.2584 24 C19 -2.4401 -3.2043 0.1783 C.3 1 noname 0.0440 25 C20 9.6594 -0.3494 2.5622 C.3 1 noname 0.0098 26 C21 -2.1463 -2.3162 4.3180 C.2 1 noname -0.0346 27 C22 -2.6681 -4.6601 -0.2336 C.3 1 noname -0.0597 28 C23 11.0521 -0.4834 3.2269 C.3 1 noname -0.0360 29 C24 10.9118 0.2468 1.8961 C.3 1 noname -0.0360 30 C25 -1.5458 -1.7347 5.4777 C.2 1 noname 0.0150 31 C26 -3.4689 -2.8572 4.4302 C.2 1 noname -0.0275 32 N4 -2.2873 -1.7303 6.6465 N.2 1 noname -0.2728 33 C27 -0.2015 -1.1670 5.4310 C.3 1 noname 0.0442 34 C28 -4.2159 -2.8423 5.6453 C.2 1 noname -0.0435 35 C29 -3.5591 -2.2484 6.7601 C.2 1 noname 0.0144 36 C30 -0.2608 0.3156 5.8044 C.3 1 noname -0.0597 37 N5 -4.1892 -2.1923 7.9414 N.3 1 noname -0.1209 38 H1 4.0047 -2.3753 0.5599 H 1 noname 0.0660 39 H2 2.4205 -0.1387 4.7970 H 1 noname 0.0631 40 H3 0.7422 -0.9878 3.1545 H 1 noname 0.0629 41 H4 7.2350 2.0424 5.1452 H 1 noname 0.0449 42 H5 6.8685 0.4053 6.0112 H 1 noname 0.0449 43 H6 5.4835 1.1843 2.1682 H 1 noname 0.0449 44 H7 6.4665 2.4727 3.1368 H 1 noname 0.0449 45 H8 2.6571 -1.8614 -0.9203 H 1 noname 0.0645 46 H9 9.2778 0.8429 5.1415 H 1 noname 0.0444 47 H10 8.3592 -0.7126 4.5931 H 1 noname 0.0444 48 H11 7.4147 -0.0331 1.7141 H 1 noname 0.0444 49 H12 7.9784 1.7551 1.4935 H 1 noname 0.0444 50 H13 1.0672 -2.6352 -2.7309 H 1 noname 0.0839 51 H14 -2.5748 -3.1427 1.2581 H 1 noname 0.0329 52 H15 -3.0391 -2.5775 -0.4823 H 1 noname 0.0329 53 H16 8.8575 -1.0429 2.3088 H 1 noname 0.0467 54 H17 -2.7651 -5.2791 0.6583 H 1 noname 0.0234 55 H18 -3.5801 -4.7314 -0.8263 H 1 noname 0.0234 56 H19 -1.8216 -5.0069 -0.8263 H 1 noname 0.0234 57 H20 11.2246 0.1515 4.0960 H 1 noname 0.0283 58 H21 11.5078 -1.4722 3.1752 H 1 noname 0.0283 59 H22 11.2828 -0.2915 1.0239 H 1 noname 0.0283 60 H23 10.9996 1.3322 1.9447 H 1 noname 0.0283 61 H24 -3.9294 -3.3018 3.5480 H 1 noname 0.0637 62 H25 0.3674 -1.6794 6.2068 H 1 noname 0.0329 63 H26 0.1153 -1.2318 4.3900 H 1 noname 0.0329 64 H27 -5.2213 -3.2570 5.7171 H 1 noname 0.0656 65 H28 -0.2648 0.4170 6.8897 H 1 noname 0.0234 66 H29 0.6094 0.8285 5.3948 H 1 noname 0.0234 67 H30 -1.1691 0.7574 5.3948 H 1 noname 0.0234 68 H31 -3.6549 -2.1712 8.7982 H 1 noname 0.1257 69 H32 -5.1984 -2.1712 7.9750 H 1 noname 0.1257 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 29 1 35 30 32 1 36 30 33 1 37 31 34 2 38 32 35 2 39 33 36 1 40 34 35 1 41 35 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 20 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 31 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1