@MOLECULE 66857383 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8367 -2.4184 -0.8537 O.2 1 noname -0.2976 2 O2 -4.1276 -2.7033 5.4496 O.2 1 noname -0.2934 3 N1 -2.4184 -3.0758 0.9509 N.3 1 noname -0.0687 4 N2 -3.7444 -3.6706 3.4620 N.3 1 noname -0.0625 5 N3 -5.8842 -3.5692 4.3552 N.3 1 noname -0.0819 6 C1 -2.0545 2.3125 -1.5067 C.3 1 noname -0.0103 7 C2 -1.8113 3.7277 -0.8819 C.3 1 noname -0.0437 8 C3 -1.5414 1.2072 -0.6825 C.2 1 noname -0.0501 9 C4 -0.4045 3.8424 -0.2269 C.3 1 noname -0.0487 10 C5 -0.1235 2.6798 0.7696 C.3 1 noname -0.0316 11 C6 -0.6652 1.3973 0.3333 C.2 1 noname -0.0605 12 C7 -1.4162 2.2517 -2.8959 C.3 1 noname -0.0558 13 C8 -3.5355 2.0869 -1.8176 C.3 1 noname -0.0558 14 C9 -1.9533 -0.0507 -0.9257 C.2 1 noname -0.0244 15 C10 -0.2315 0.2340 1.0430 C.3 1 noname -0.0433 16 C11 -3.4411 -4.1744 0.9398 C.3 1 noname 0.0195 17 C12 -1.9103 -2.5567 2.2868 C.3 1 noname 0.0195 18 C13 -4.2604 -4.3859 2.2527 C.3 1 noname 0.0204 19 C14 -2.2926 -3.3819 3.5445 C.3 1 noname 0.0204 20 C15 -2.5189 -0.7259 0.0732 C.2 1 noname 0.0256 21 C16 -2.9826 -2.0808 -0.0058 C.2 1 noname 0.0186 22 C17 -4.5746 -3.3000 4.4464 C.2 1 noname -0.0397 23 H1 -2.5779 3.9315 -0.1343 H 1 noname 0.0275 24 H2 -1.9426 4.5031 -1.6366 H 1 noname 0.0275 25 H3 -0.3235 4.7959 0.2951 H 1 noname 0.0270 26 H4 0.3262 3.7529 -1.0307 H 1 noname 0.0270 27 H5 -0.5321 2.9329 1.7479 H 1 noname 0.0312 28 H6 0.9419 2.5826 0.9788 H 1 noname 0.0312 29 H7 -1.5855 1.2666 -3.3308 H 1 noname 0.0239 30 H8 -1.8637 3.0128 -3.5350 H 1 noname 0.0239 31 H9 -0.3446 2.4323 -2.8115 H 1 noname 0.0239 32 H10 -3.6691 1.0953 -2.2500 H 1 noname 0.0239 33 H11 -4.1156 2.1634 -0.8980 H 1 noname 0.0239 34 H12 -3.8770 2.8414 -2.5264 H 1 noname 0.0239 35 H13 -1.8393 -0.4614 -1.8193 H 1 noname 0.0627 36 H14 -0.5065 0.3258 2.0937 H 1 noname 0.0276 37 H15 -0.7084 -0.6494 0.6185 H 1 noname 0.0276 38 H16 0.8510 0.1389 0.9577 H 1 noname 0.0276 39 H17 -2.2292 -1.5229 2.4199 H 1 noname 0.0449 40 H18 -0.8216 -2.5178 2.2504 H 1 noname 0.0449 41 H19 -4.1254 -4.0254 0.1046 H 1 noname 0.0449 42 H20 -2.8745 -5.0903 0.7722 H 1 noname 0.0449 43 H21 -5.2999 -4.1066 2.0812 H 1 noname 0.0449 44 H22 -2.0892 -2.7947 4.4400 H 1 noname 0.0449 45 H23 -1.7471 -4.3231 3.4758 H 1 noname 0.0449 46 H24 -4.3535 -5.4482 2.4785 H 1 noname 0.0449 47 H25 -2.6278 -0.2559 0.9377 H 1 noname 0.0674 48 H26 -6.2311 -4.0322 3.5766 H 1 noname 0.1285 49 H27 -6.4852 -3.3009 5.0677 H 1 noname 0.1285 @BOND 1 1 21 2 2 2 22 2 3 3 16 1 4 3 17 1 5 3 21 1 6 4 18 1 7 4 19 1 8 4 22 1 9 5 22 1 10 5 48 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 12 1 15 6 13 1 16 7 9 1 17 7 23 1 18 7 24 1 19 8 11 2 20 8 14 1 21 9 10 1 22 9 25 1 23 9 26 1 24 10 11 1 25 10 27 1 26 10 28 1 27 11 15 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 34 14 20 2 35 14 35 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 18 1 40 16 41 1 41 16 42 1 42 17 19 1 43 17 39 1 44 17 40 1 45 18 43 1 46 18 46 1 47 19 44 1 48 19 45 1 49 20 21 1 50 20 47 1 @SUBSTRUCTURE 1 noname 1