@MOLECULE 72941637 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 7.6475 6.0611 0.3912 O.3 1 noname -0.3688 2 O2 4.9012 6.7355 0.5249 O.2 1 noname -0.2850 3 O3 -1.2696 -1.3367 5.5117 O.3 1 noname -0.2626 4 O4 -2.7000 -1.1372 3.2275 O.2 1 noname -0.2859 5 N1 4.2466 4.4536 0.0172 N.3 1 noname -0.0589 6 N2 2.5320 2.3410 0.0951 N.3 1 noname -0.1038 7 N3 0.8758 0.8750 0.9127 N.3 1 noname -0.0106 8 N4 2.9400 1.1784 2.0472 N.2 1 noname -0.2310 9 N5 3.3318 0.3491 4.2076 N.3 1 noname -0.1294 10 C1 6.6681 5.0720 0.0760 C.3 1 noname 0.1310 11 C2 4.5035 3.3726 -1.0244 C.3 1 noname 0.0192 12 C3 2.9601 4.6377 0.7584 C.3 1 noname 0.0192 13 C4 1.8901 3.6194 0.2860 C.3 1 noname 0.0188 14 C5 3.6355 2.0951 -0.7991 C.3 1 noname 0.0188 15 C6 7.0100 3.9567 1.0820 C.3 1 noname -0.0159 16 C7 5.2210 5.5610 0.2405 C.2 1 noname 0.0573 17 C8 8.5054 3.8721 0.8890 C.3 1 noname -0.0266 18 C9 8.8696 5.3221 0.5505 C.3 1 noname 0.0478 19 C10 2.1366 1.3974 0.9687 C.2 1 noname -0.0919 20 C11 0.3702 0.2386 2.0062 C.2 1 noname -0.0286 21 C12 1.1768 0.1077 3.1949 C.2 1 noname 0.0103 22 C13 2.5125 0.5475 3.1660 C.2 1 noname -0.0402 23 C14 -0.9824 -0.2080 1.9918 C.2 1 noname 0.0552 24 C15 0.6409 -0.4254 4.4005 C.2 1 noname 0.0361 25 C16 -0.7179 -0.8402 4.3841 C.2 1 noname 0.0402 26 C17 -1.5138 -0.7438 3.2012 C.2 1 noname 0.1001 27 C18 -1.8438 -0.2778 6.2637 C.3 1 noname 0.0425 28 H1 6.7869 4.7692 -0.9860 H 1 noname 0.0701 29 H2 2.5917 5.6513 0.6005 H 1 noname 0.0449 30 H3 3.1823 4.5381 1.8208 H 1 noname 0.0449 31 H4 4.3091 3.7731 -2.0193 H 1 noname 0.0449 32 H5 5.5666 3.1353 -1.0667 H 1 noname 0.0449 33 H6 1.1155 3.5269 1.0472 H 1 noname 0.0449 34 H7 1.5386 3.9730 -0.6833 H 1 noname 0.0449 35 H8 3.2548 1.7409 -1.7570 H 1 noname 0.0449 36 H9 4.2177 1.2800 -0.3694 H 1 noname 0.0449 37 H10 6.5487 3.0231 0.7601 H 1 noname 0.0299 38 H11 6.7739 4.2738 2.0978 H 1 noname 0.0299 39 H12 8.7258 3.2330 0.0339 H 1 noname 0.0291 40 H13 9.0352 3.4817 1.7579 H 1 noname 0.0291 41 H14 9.4334 5.3469 -0.3820 H 1 noname 0.0566 42 H15 9.4471 5.7899 1.3478 H 1 noname 0.0566 43 H16 0.3466 0.9561 0.1039 H 1 noname 0.1367 44 H17 -1.5502 -0.1467 1.1467 H 1 noname 0.0681 45 H18 1.2098 -0.5066 5.2432 H 1 noname 0.0659 46 H19 4.2061 0.7177 4.0061 H 1 noname 0.1258 47 H20 2.9689 0.7884 4.9926 H 1 noname 0.1258 48 H21 -2.2892 -0.6786 7.1742 H 1 noname 0.0535 49 H22 -2.6132 0.2146 5.6690 H 1 noname 0.0535 50 H23 -1.0695 0.4436 6.5251 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 18 1 3 2 16 2 4 3 25 1 5 3 27 1 6 4 26 2 7 5 11 1 8 5 12 1 9 5 16 1 10 6 13 1 11 6 14 1 12 6 19 1 13 7 19 1 14 7 20 1 15 7 43 1 16 8 19 2 17 8 22 1 18 9 22 1 19 9 46 1 20 9 47 1 21 10 15 1 22 10 16 1 23 10 28 1 24 11 14 1 25 11 31 1 26 11 32 1 27 12 13 1 28 12 29 1 29 12 30 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 15 17 1 35 15 37 1 36 15 38 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 20 21 1 43 20 23 2 44 21 22 2 45 21 24 1 46 23 26 1 47 23 44 1 48 24 25 2 49 24 45 1 50 25 26 1 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1