@MOLECULE 72941833 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4259 1.9935 4.6916 O.3 1 noname -0.1963 2 O2 -2.9916 0.6573 6.9198 O.3 1 noname -0.3745 3 O3 -5.6433 -3.3338 2.3328 O.3 1 noname -0.1539 4 O4 -0.2827 1.2017 6.4632 O.2 1 noname -0.2528 5 O5 -4.7229 -4.8048 0.6578 O.2 1 noname -0.2548 6 N1 0.2450 3.2510 5.7181 N.3 1 noname -0.0358 7 C1 -4.1563 0.5269 2.8185 C.3 1 noname 0.0017 8 C2 -2.6120 0.5423 3.1220 C.3 1 noname -0.0045 9 C3 -2.1950 0.8022 4.6154 C.3 1 noname 0.1018 10 C4 -4.4573 -0.0716 1.4013 C.3 1 noname -0.0150 11 C5 -4.8116 -0.2448 3.9341 C.2 1 noname -0.0330 12 C6 -3.4211 0.9079 5.5897 C.3 1 noname 0.1030 13 C7 -4.6315 1.9974 2.6653 C.3 1 noname -0.0549 14 C8 -4.4856 -0.0377 5.2330 C.2 1 noname -0.0447 15 C9 -1.9242 1.5647 2.2151 C.3 1 noname -0.0590 16 C10 -4.7439 -1.4948 1.4855 C.2 1 noname 0.0359 17 C11 -5.4113 -1.4469 3.7457 C.2 1 noname -0.0073 18 C12 1.2321 3.3902 6.7153 C.3 1 noname 0.0164 19 C13 -5.2896 -2.0714 2.5632 C.2 1 noname 0.0070 20 C14 1.9083 4.7557 6.5763 C.3 1 noname -0.0357 21 C15 0.8482 4.5334 7.6569 C.3 1 noname -0.0357 22 C16 -4.5063 -2.4129 0.5665 C.2 1 noname 0.0862 23 C17 -0.4808 2.1268 5.6463 C.2 1 noname 0.0494 24 C18 -4.9297 -3.6634 1.1238 C.2 1 noname 0.1173 25 C19 -3.9387 -2.2010 -0.7288 C.3 1 noname -0.0334 26 C20 -4.1008 0.7529 7.8013 C.3 1 noname 0.0365 27 H1 -2.1708 -0.4191 2.8588 H 1 noname 0.0337 28 H2 -1.4785 0.0370 4.9138 H 1 noname 0.0644 29 H3 -5.3106 0.4454 0.9622 H 1 noname 0.0326 30 H4 -3.6542 0.1210 0.6900 H 1 noname 0.0326 31 H5 -3.8340 1.9099 5.4734 H 1 noname 0.0676 32 H6 -5.7007 2.0136 2.4541 H 1 noname 0.0240 33 H7 -4.4355 2.5408 3.5897 H 1 noname 0.0240 34 H8 -4.0919 2.4700 1.8446 H 1 noname 0.0240 35 H9 -4.9683 -0.5270 5.9455 H 1 noname 0.0607 36 H10 -0.8547 1.5753 2.4253 H 1 noname 0.0234 37 H11 -2.3410 2.5544 2.4017 H 1 noname 0.0234 38 H12 -2.0868 1.2927 1.1722 H 1 noname 0.0234 39 H13 -5.9357 -1.8614 4.4759 H 1 noname 0.0653 40 H14 1.8533 2.5703 7.0758 H 1 noname 0.0470 41 H15 1.4663 5.2965 5.7395 H 1 noname 0.0283 42 H16 -0.0973 4.9687 7.3333 H 1 noname 0.0283 43 H17 1.1507 4.3422 8.6864 H 1 noname 0.0283 44 H18 2.9731 4.6151 6.7620 H 1 noname 0.0283 45 H19 0.0913 3.9689 5.0842 H 1 noname 0.1337 46 H20 -4.6459 -2.5243 -1.4927 H 1 noname 0.0282 47 H21 -3.7204 -1.1413 -0.8610 H 1 noname 0.0282 48 H22 -3.0172 -2.7760 -0.8202 H 1 noname 0.0282 49 H23 -3.7711 0.5605 8.8223 H 1 noname 0.0529 50 H24 -4.8542 0.0178 7.5182 H 1 noname 0.0529 51 H25 -4.5285 1.7536 7.7400 H 1 noname 0.0529 @BOND 1 9 1 1 2 1 23 1 3 12 2 1 4 2 26 1 5 3 19 1 6 3 24 1 7 4 23 2 8 5 24 2 9 6 18 1 10 6 23 1 11 6 45 1 12 7 8 1 13 7 10 1 14 7 11 1 15 7 13 1 16 8 9 1 17 8 15 1 18 8 27 1 19 9 12 1 20 9 28 1 21 10 16 1 22 10 29 1 23 10 30 1 24 11 14 2 25 11 17 1 26 12 14 1 27 12 31 1 28 13 32 1 29 13 33 1 30 13 34 1 31 14 35 1 32 15 36 1 33 15 37 1 34 15 38 1 35 16 19 1 36 16 22 2 37 17 19 2 38 17 39 1 39 18 20 1 40 18 21 1 41 18 40 1 42 20 21 1 43 20 41 1 44 20 44 1 45 21 42 1 46 21 43 1 47 22 24 1 48 22 25 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1