@MOLECULE 76968969 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.1028 -0.8809 -0.5336 O.2 1 noname -0.2823 2 O2 -2.0006 1.5167 -0.1364 O.2 1 noname -0.2783 3 O3 1.8327 3.7525 0.2208 O.2 1 noname -0.2842 4 N1 -0.0808 0.0558 -0.0688 N.3 1 noname 0.0910 5 N2 0.1146 2.4414 -0.8251 N.3 1 noname 0.0842 6 C1 -0.8497 -1.2313 -0.1456 C.3 1 noname 0.0262 7 C2 -1.5392 -1.5027 1.2472 C.3 1 noname -0.0365 8 C3 -0.1288 -2.4826 -0.8006 C.3 1 noname -0.0365 9 C4 -1.5777 -2.9681 1.7650 C.3 1 noname -0.0518 10 C5 0.5682 -3.4322 0.2186 C.3 1 noname -0.0518 11 C6 -0.2871 -3.7884 1.4694 C.3 1 noname -0.0532 12 C7 2.0125 1.3211 0.5410 C.3 1 noname 0.1073 13 C8 1.4141 0.0556 -0.0743 C.2 1 noname 0.0969 14 C9 3.5146 1.2571 0.2506 C.3 1 noname -0.0337 15 C10 -0.7756 1.3551 -0.3253 C.2 1 noname 0.0423 16 C11 1.3526 2.6214 -0.0087 C.2 1 noname 0.0914 17 C12 4.2001 2.4938 0.8348 C.3 1 noname -0.0523 18 C13 5.7010 2.4298 0.5447 C.3 1 noname -0.0561 19 C14 6.3866 3.6666 1.1289 C.3 1 noname -0.0654 20 H1 -1.6979 -1.0096 -0.7933 H 1 noname 0.0477 21 H2 -2.5496 -1.0939 1.2382 H 1 noname 0.0283 22 H3 -0.9220 -0.9695 1.9703 H 1 noname 0.0283 23 H4 -0.8491 -3.0489 -1.3910 H 1 noname 0.0283 24 H5 0.6010 -2.1383 -1.5334 H 1 noname 0.0283 25 H6 0.8711 -4.3489 -0.2874 H 1 noname 0.0267 26 H7 1.4325 -2.8845 0.5941 H 1 noname 0.0267 27 H8 -2.4399 -3.4813 1.3393 H 1 noname 0.0267 28 H9 -1.7716 -2.9695 2.8376 H 1 noname 0.0267 29 H10 -0.5277 -4.8514 1.4543 H 1 noname 0.0266 30 H11 0.3899 -3.6416 2.3110 H 1 noname 0.0266 31 H12 1.8635 1.2779 1.6220 H 1 noname 0.0494 32 H13 3.6754 1.2275 -0.8270 H 1 noname 0.0279 33 H14 3.9346 0.3599 0.7054 H 1 noname 0.0279 34 H15 3.7801 3.3910 0.3801 H 1 noname 0.0267 35 H16 4.0393 2.5234 1.9125 H 1 noname 0.0267 36 H17 -0.0905 2.9797 -1.6055 H 1 noname 0.1414 37 H18 5.8618 2.4003 -0.5330 H 1 noname 0.0264 38 H19 6.1210 1.5327 0.9995 H 1 noname 0.0264 39 H20 7.4558 3.6210 0.9222 H 1 noname 0.0230 40 H21 5.9665 4.5637 0.6742 H 1 noname 0.0230 41 H22 6.2258 3.6962 2.2066 H 1 noname 0.0230 @BOND 1 1 13 2 2 2 15 2 3 3 16 2 4 4 6 1 5 4 13 1 6 4 15 1 7 5 15 1 8 5 16 1 9 5 36 1 10 6 7 1 11 6 8 1 12 6 20 1 13 7 9 1 14 7 21 1 15 7 22 1 16 8 10 1 17 8 23 1 18 8 24 1 19 9 11 1 20 9 27 1 21 9 28 1 22 10 11 1 23 10 25 1 24 10 26 1 25 11 29 1 26 11 30 1 27 12 13 1 28 12 14 1 29 12 16 1 30 12 31 1 31 14 17 1 32 14 32 1 33 14 33 1 34 17 18 1 35 17 34 1 36 17 35 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 @SUBSTRUCTURE 1 noname 1