@MOLECULE 178378 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 6.0158 -1.6784 -1.1220 F 1 noname -0.1579 2 C1 4.7755 -1.7703 -1.5040 C.2 1 noname 0.0542 3 C2 4.3749 -2.7587 -2.4926 C.2 1 noname 0.0417 4 C3 3.7965 -0.9174 -0.9704 C.2 1 noname 0.0296 5 N1 5.1575 -3.7128 -3.0466 N.3 1 noname -0.1107 6 C4 3.0563 -2.8588 -3.0127 C.2 1 noname -0.0111 7 C5 2.4503 -1.0487 -1.4557 C.2 1 noname -0.0137 8 C6 6.2187 -4.1913 -2.2829 C.2 1 noname 0.1272 9 C7 2.0925 -1.9742 -2.4975 C.2 1 noname -0.0241 10 C8 1.4582 -0.1931 -0.8705 C.2 1 noname 0.0740 11 O1 6.2987 -3.7726 -1.1078 O.2 1 noname -0.2529 12 N2 7.2055 -5.0941 -2.6979 N.3 1 noname -0.1020 13 N3 1.8924 1.0273 -0.5199 N.2 1 noname -0.2345 14 C9 0.0795 -0.4639 -0.6286 C.2 1 noname 0.0432 15 C10 8.1837 -5.4295 -1.8026 C.2 1 noname 0.0228 16 C11 1.1407 2.0087 0.0189 C.2 1 noname 0.1043 17 C12 -0.5695 -1.7445 -0.9620 C.2 1 noname 0.0385 18 C13 -0.7028 0.5273 0.0446 C.2 1 noname 0.1077 19 N4 9.0973 -6.3520 -2.2781 N.2 1 noname -0.2201 20 C14 8.3498 -4.9265 -0.4406 C.2 1 noname 0.0083 21 N5 -0.1541 1.7402 0.3116 N.2 1 noname -0.2057 22 N6 1.8115 3.1448 0.3830 N.3 1 noname -0.0512 23 O2 -0.8442 -2.1355 -2.1171 O.2 1 noname -0.2883 24 N7 -0.8446 -2.4927 0.2781 N.3 1 noname -0.0608 25 O3 -2.0093 0.3436 0.4484 O.3 1 noname -0.2253 26 C15 10.1572 -6.8442 -1.5790 C.2 1 noname 0.0323 27 C16 9.4367 -5.4097 0.3245 C.2 1 noname -0.0033 28 C17 1.7974 3.6422 1.7712 C.3 1 noname 0.0380 29 C18 2.6596 3.7317 -0.6504 C.3 1 noname 0.0299 30 C19 -2.1118 -2.0882 0.9280 C.3 1 noname 0.0353 31 C20 0.0101 -3.4897 0.7916 C.3 1 noname 0.0034 32 C21 -2.1349 -0.6435 1.4937 C.3 1 noname 0.0843 33 C22 10.3179 -6.3527 -0.2484 C.2 1 noname 0.0316 34 C23 3.1434 4.3496 2.1406 C.3 1 noname 0.0625 35 C24 1.5648 2.6126 2.9128 C.3 1 noname -0.0468 36 C25 4.1146 3.6546 -0.1145 C.3 1 noname 0.0600 37 C26 1.0284 -2.8505 1.7379 C.3 1 noname -0.0519 38 C27 -3.4415 -0.4153 2.2564 C.3 1 noname -0.0342 39 C28 -0.9075 -0.4975 2.3954 C.3 1 noname -0.0342 40 O4 11.3523 -6.8070 0.4906 O.3 1 noname -0.2701 41 O5 4.2793 3.9461 1.3087 O.3 1 noname -0.3783 42 C29 10.9483 -7.9625 1.2104 C.3 1 noname 0.0424 43 H1 4.0700 -0.1844 -0.2115 H 1 noname 0.0660 44 H2 4.9606 -4.0492 -3.9783 H 1 noname 0.1386 45 H3 2.7937 -3.5879 -3.7792 H 1 noname 0.0640 46 H4 1.0803 -2.0056 -2.9009 H 1 noname 0.0630 47 H5 7.2116 -5.4955 -3.6247 H 1 noname 0.1400 48 H6 7.6696 -4.1980 0.0005 H 1 noname 0.0657 49 H7 10.8217 -7.5713 -2.0457 H 1 noname 0.0868 50 H8 9.5935 -5.0591 1.3446 H 1 noname 0.0651 51 H9 0.9192 4.2806 1.6757 H 1 noname 0.0493 52 H10 2.5786 3.0822 -1.5220 H 1 noname 0.0459 53 H11 2.3748 4.7812 -0.7244 H 1 noname 0.0459 54 H12 -2.8520 -2.1183 0.1284 H 1 noname 0.0465 55 H13 -2.2066 -2.7563 1.7840 H 1 noname 0.0465 56 H14 -0.6325 -4.1468 1.3776 H 1 noname 0.0433 57 H15 0.5478 -3.8815 -0.0718 H 1 noname 0.0433 58 H16 3.0145 5.4112 1.9297 H 1 noname 0.0582 59 H17 3.4111 4.0220 3.1451 H 1 noname 0.0582 60 H18 1.6464 1.6020 2.5127 H 1 noname 0.0247 61 H19 2.3146 2.7571 3.6906 H 1 noname 0.0247 62 H20 0.5705 2.7571 3.3353 H 1 noname 0.0247 63 H21 4.4291 2.6157 -0.2136 H 1 noname 0.0580 64 H22 4.6743 4.4438 -0.6164 H 1 noname 0.0580 65 H23 0.7319 -3.0366 2.7702 H 1 noname 0.0243 66 H24 2.0125 -3.2836 1.5589 H 1 noname 0.0243 67 H25 1.0663 -1.7760 1.5589 H 1 noname 0.0243 68 H26 -3.2471 -0.4492 3.3283 H 1 noname 0.0260 69 H27 -3.8509 0.5597 1.9920 H 1 noname 0.0260 70 H28 -4.1572 -1.1937 1.9920 H 1 noname 0.0260 71 H29 -1.2175 -0.5344 3.4398 H 1 noname 0.0260 72 H30 -0.2102 -1.3108 2.1944 H 1 noname 0.0260 73 H31 -0.4205 0.4567 2.1944 H 1 noname 0.0260 74 H32 11.0168 -7.7665 2.2804 H 1 noname 0.0535 75 H33 9.9189 -8.2103 0.9516 H 1 noname 0.0535 76 H34 11.5991 -8.7977 0.9516 H 1 noname 0.0535 @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 40 42 1 47 4 43 1 48 5 44 1 49 6 45 1 50 9 46 1 51 12 47 1 52 20 48 1 53 26 49 1 54 27 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 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 42 74 1 79 42 75 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1