@MOLECULE 111658 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.8193 -3.3663 2.8945 O.3 1 noname -0.3959 2 C1 4.3328 -3.6499 4.1981 C.3 1 noname 0.0461 3 C2 2.8259 -3.3901 4.2479 C.3 1 noname -0.0156 4 C3 2.1034 -4.3109 3.2099 C.3 1 noname -0.0349 5 C4 2.3446 -3.3978 5.7354 C.3 1 noname -0.0349 6 C5 0.6939 -4.8548 3.6366 C.3 1 noname 0.0049 7 C6 1.2703 -4.4775 6.0503 C.3 1 noname 0.0049 8 N1 0.2874 -4.5400 4.9944 N.3 1 noname -0.0900 9 C7 -0.9777 -4.1340 5.3166 C.2 1 noname 0.0563 10 N2 -1.1563 -2.7792 5.4520 N.2 1 noname -0.2405 11 C8 -2.0398 -5.0427 5.6108 C.2 1 noname 0.0226 12 C9 -2.3166 -2.2306 5.9069 C.2 1 noname 0.0409 13 C10 -1.9235 -6.3338 5.4703 C.1 1 noname -0.0112 14 C11 -3.2376 -4.4547 6.0882 C.2 1 noname 0.0318 15 N3 -3.3235 -3.0958 6.2208 N.2 1 noname -0.2612 16 C12 -1.8010 -7.5076 5.3295 C.1 1 noname -0.0264 17 C13 -4.3774 -5.2973 6.4379 C.3 1 noname 0.0469 18 C14 -1.6661 -8.7683 5.1768 C.2 1 noname -0.0258 19 C15 -4.2858 -5.6927 7.9131 C.3 1 noname -0.0597 20 C16 -0.4828 -9.2846 4.5745 C.2 1 noname 0.0130 21 C17 -2.7063 -9.6493 5.6135 C.2 1 noname -0.0243 22 N4 -0.3861 -10.6511 4.4331 N.2 1 noname -0.2633 23 C18 -2.5780 -11.0631 5.4537 C.2 1 noname -0.0315 24 C19 -1.3772 -11.5319 4.8463 C.2 1 noname 0.0173 25 N5 -1.2009 -12.8485 4.6703 N.3 1 noname -0.1209 26 H1 4.9921 -4.1893 2.4314 H 1 noname 0.2100 27 H2 4.4963 -4.7177 4.3436 H 1 noname 0.0566 28 H3 4.8216 -2.9294 4.8540 H 1 noname 0.0566 29 H4 2.5698 -2.3859 3.9101 H 1 noname 0.0327 30 H5 1.9194 -3.6772 2.3424 H 1 noname 0.0283 31 H6 2.7381 -5.1921 3.1164 H 1 noname 0.0283 32 H7 3.2172 -3.6686 6.3298 H 1 noname 0.0283 33 H8 1.8530 -2.4381 5.8947 H 1 noname 0.0283 34 H9 -0.0449 -4.3459 3.0175 H 1 noname 0.0435 35 H10 0.7559 -5.9430 3.6275 H 1 noname 0.0435 36 H11 1.7621 -5.4502 6.0409 H 1 noname 0.0435 37 H12 0.7204 -4.1533 6.9338 H 1 noname 0.0435 38 H13 -2.4335 -1.1523 6.0145 H 1 noname 0.1062 39 H14 -5.2612 -4.6704 6.3194 H 1 noname 0.0329 40 H15 -4.2708 -6.2065 5.8462 H 1 noname 0.0329 41 H16 -4.2805 -6.7793 7.9984 H 1 noname 0.0234 42 H17 -3.3676 -5.2902 8.3408 H 1 noname 0.0234 43 H18 -5.1441 -5.2902 8.4511 H 1 noname 0.0234 44 H19 0.3313 -8.6474 4.2291 H 1 noname 0.0853 45 H20 -3.6057 -9.2391 6.0726 H 1 noname 0.0637 46 H21 -3.3584 -11.7508 5.7794 H 1 noname 0.0656 47 H22 -2.0014 -13.4608 4.6039 H 1 noname 0.1257 48 H23 -0.2675 -13.2286 4.6039 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1