@MOLECULE 174432 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 7.2527 -2.2056 -2.1693 O.2 1 noname -0.2976 2 C1 6.3882 -1.5822 -1.5162 C.2 1 noname 0.0084 3 N1 6.7467 -0.8689 -0.4400 N.3 1 noname -0.0882 4 C2 5.0548 -1.6290 -1.9063 C.2 1 noname -0.0030 5 C3 4.0532 -0.9266 -1.1770 C.2 1 noname 0.0079 6 C4 4.6493 -2.3845 -3.0524 C.2 1 noname -0.0094 7 C5 2.6719 -0.9787 -1.5905 C.2 1 noname -0.0146 8 C6 3.2932 -2.4630 -3.5002 C.2 1 noname -0.0379 9 C7 1.7048 -0.2864 -0.8039 C.2 1 noname 0.0304 10 C8 2.3076 -1.7505 -2.7639 C.2 1 noname -0.0181 11 N2 2.0763 0.8443 -0.0937 N.2 1 noname -0.2025 12 C9 0.3709 -0.7762 -0.6879 C.2 1 noname -0.0085 13 C10 1.2410 1.5155 0.7345 C.2 1 noname 0.0514 14 C11 -0.5416 -0.1054 0.1266 C.2 1 noname -0.0133 15 N3 1.6621 2.5816 1.5002 N.2 1 noname -0.2307 16 C12 -0.0943 1.0444 0.8328 C.2 1 noname -0.0106 17 C13 0.8264 3.2251 2.3583 C.2 1 noname 0.0951 18 C14 -0.9219 1.7631 1.6969 C.2 1 noname 0.0566 19 N4 -0.4466 2.7947 2.4067 N.2 1 noname -0.2373 20 N5 1.1265 4.2475 3.2215 N.3 1 noname -0.0578 21 N6 -2.1767 1.4646 1.9759 N.3 1 noname -0.0853 22 C15 2.3144 4.1900 4.0411 C.3 1 noname 0.0063 23 C16 0.1879 5.3406 3.4172 C.3 1 noname 0.0063 24 C17 -3.2201 2.0717 1.1777 C.3 1 noname 0.0365 25 C18 -2.3025 0.7579 3.2259 C.3 1 noname 0.0284 26 C19 2.0994 4.5428 5.5540 C.3 1 noname -0.0348 27 C20 -0.4020 5.2889 4.8580 C.3 1 noname -0.0348 28 C21 -4.4885 2.2046 2.0559 C.3 1 noname 0.0625 29 C22 -3.5252 1.1793 -0.0271 C.3 1 noname -0.0469 30 C23 -3.0665 1.7941 4.0968 C.3 1 noname 0.0599 31 C24 0.6515 4.9698 5.9658 C.3 1 noname -0.0156 32 O2 -4.2552 2.3869 3.4776 O.3 1 noname -0.3783 33 C25 0.0731 3.9398 6.9382 C.3 1 noname 0.0461 34 O3 0.8929 3.8689 8.0955 O.3 1 noname -0.3959 35 H1 7.7117 -0.6001 -0.3109 H 1 noname 0.1274 36 H2 6.0520 -0.6001 0.2420 H 1 noname 0.1274 37 H3 4.3445 -0.3479 -0.3005 H 1 noname 0.0637 38 H4 5.4112 -2.9272 -3.6121 H 1 noname 0.0630 39 H5 3.0189 -3.0489 -4.3774 H 1 noname 0.0623 40 H6 1.2715 -1.7959 -3.0994 H 1 noname 0.0629 41 H7 0.0470 -1.6680 -1.2246 H 1 noname 0.0645 42 H8 -1.5667 -0.4667 0.2083 H 1 noname 0.0632 43 H9 2.6139 3.1430 3.9948 H 1 noname 0.0435 44 H10 2.9602 4.9607 3.6202 H 1 noname 0.0435 45 H11 0.7813 6.2509 3.3320 H 1 noname 0.0435 46 H12 -0.6257 5.1529 2.7166 H 1 noname 0.0435 47 H13 -2.8450 3.0391 0.8438 H 1 noname 0.0492 48 H14 -2.9408 -0.1072 3.0466 H 1 noname 0.0459 49 H15 -1.2969 0.6202 3.6232 H 1 noname 0.0459 50 H16 2.2907 3.6169 6.0964 H 1 noname 0.0283 51 H17 2.7203 5.4198 5.7370 H 1 noname 0.0283 52 H18 -0.7585 6.2973 5.0680 H 1 noname 0.0283 53 H19 -1.1005 4.4521 4.8618 H 1 noname 0.0283 54 H20 -4.9873 3.1237 1.7483 H 1 noname 0.0582 55 H21 -5.0142 1.2518 1.9928 H 1 noname 0.0582 56 H22 -3.4505 0.1326 0.2679 H 1 noname 0.0247 57 H23 -4.5339 1.3847 -0.3853 H 1 noname 0.0247 58 H24 -2.8084 1.3847 -0.8222 H 1 noname 0.0247 59 H25 -3.4547 1.2511 4.9585 H 1 noname 0.0580 60 H26 -2.3909 2.6369 4.2430 H 1 noname 0.0580 61 H27 0.8087 5.9419 6.4333 H 1 noname 0.0327 62 H28 -0.8912 4.3092 7.2871 H 1 noname 0.0566 63 H29 0.1439 2.9575 6.4711 H 1 noname 0.0566 64 H30 1.0515 2.9490 8.3194 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 12 41 1 46 14 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 33 62 1 67 33 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1