@MOLECULE 50396812 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 7.1985 -0.1448 0.6660 S 1 noname -0.0613 2 O1 6.7883 -1.6796 0.7318 O.2 1 noname -0.1932 3 O2 8.1778 0.0898 -0.5644 O.2 1 noname -0.1932 4 N1 5.7771 0.8245 0.4655 N.3 1 noname 0.0110 5 C1 8.0311 0.3198 2.1927 C.3 1 noname 0.0604 6 C2 5.0878 0.9844 1.7933 C.3 1 noname 0.0290 7 C3 5.0377 0.3793 -0.7588 C.3 1 noname 0.0290 8 C4 3.7076 0.2788 1.8793 C.3 1 noname 0.0128 9 C5 3.5493 0.7675 -0.6855 C.3 1 noname 0.0128 10 N2 2.9108 0.3407 0.6143 N.3 1 noname -0.2963 11 C6 2.1318 -0.9107 0.4983 C.3 1 noname 0.0251 12 C7 1.0633 -0.7831 -0.5055 C.2 1 noname -0.0293 13 C8 1.1261 -1.5441 -1.6846 C.2 1 noname 0.0174 14 C9 -0.0019 0.1117 -0.2746 C.2 1 noname 0.0031 15 N3 0.1448 -1.3671 -2.6121 N.2 1 noname -0.2455 16 C10 -0.9934 0.3485 -1.2502 C.2 1 noname 0.0131 17 C11 -0.8719 -0.4576 -2.4406 C.2 1 noname 0.0633 18 C12 -1.9723 1.3851 -1.0605 C.2 1 noname 0.0827 19 N4 -1.5525 -0.1775 -3.5774 N.3 1 noname 0.0154 20 N5 -2.9125 1.6530 -2.0194 N.2 1 noname -0.2172 21 N6 -1.9865 2.1398 0.0945 N.2 1 noname -0.2386 22 C13 -1.1159 0.7684 -4.4793 C.2 1 noname 0.0044 23 C14 -3.8989 2.5769 -1.8169 C.2 1 noname 0.0964 24 C15 -2.9608 3.0620 0.3251 C.2 1 noname 0.0686 25 C16 -1.8938 0.9946 -5.6418 C.2 1 noname 0.0025 26 C17 0.0781 1.5518 -4.3185 C.2 1 noname 0.0228 27 N7 -3.9175 3.2502 -0.6320 N.2 1 noname -0.2274 28 N8 -4.8229 2.8144 -2.7579 N.3 1 noname -0.0771 29 C18 -2.9829 3.8316 1.5656 C.3 1 noname 0.0696 30 N9 -1.4677 1.9411 -6.5471 N.2 1 noname -0.2146 31 C19 0.5048 2.5235 -5.2574 C.2 1 noname 0.0783 32 C20 -0.3193 2.6964 -6.3968 C.2 1 noname 0.0787 33 F1 1.5913 3.2174 -5.0830 F 1 noname -0.1465 34 O3 0.0180 3.6020 -7.3395 O.3 1 noname -0.2346 35 C21 0.8377 2.9822 -8.3195 C.3 1 noname 0.0441 36 H1 8.3262 -0.5792 2.7337 H 1 noname 0.0440 37 H2 8.9170 0.9100 1.9583 H 1 noname 0.0440 38 H3 7.3544 0.9100 2.8106 H 1 noname 0.0440 39 H4 5.7348 0.4831 2.5131 H 1 noname 0.0458 40 H5 4.8932 2.0528 1.8871 H 1 noname 0.0458 41 H6 5.4702 0.9385 -1.5885 H 1 noname 0.0458 42 H7 5.0813 -0.7099 -0.7542 H 1 noname 0.0458 43 H8 3.9110 -0.7808 2.0346 H 1 noname 0.0444 44 H9 3.1211 0.8342 2.6112 H 1 noname 0.0444 45 H10 3.5120 1.8568 -0.6913 H 1 noname 0.0444 46 H11 3.0419 0.2007 -1.4661 H 1 noname 0.0444 47 H12 2.8183 -1.6682 0.1201 H 1 noname 0.0481 48 H13 1.6349 -1.0556 1.4576 H 1 noname 0.0481 49 H14 1.9242 -2.2611 -1.8769 H 1 noname 0.0843 50 H15 -0.0604 0.6328 0.6810 H 1 noname 0.0635 51 H16 -2.4063 -0.6864 -3.7568 H 1 noname 0.1358 52 H17 -2.8139 0.4441 -5.8384 H 1 noname 0.0857 53 H18 0.6958 1.4001 -3.4333 H 1 noname 0.0672 54 H19 -4.9533 3.7511 -3.1125 H 1 noname 0.1273 55 H20 -5.3889 2.0568 -3.1125 H 1 noname 0.1273 56 H21 -2.9981 3.1498 2.4160 H 1 noname 0.0312 57 H22 -2.0938 4.4597 1.6194 H 1 noname 0.0312 58 H23 -3.8735 4.4597 1.5876 H 1 noname 0.0312 59 H24 1.6132 2.3959 -7.8265 H 1 noname 0.0535 60 H25 0.2279 2.3276 -8.9421 H 1 noname 0.0535 61 H26 1.3014 3.7474 -8.9421 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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 33 1 36 31 32 1 37 32 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 19 51 1 55 25 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 35 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1