@MOLECULE 112500385 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.8202 7.5728 -3.9298 O.3 1 noname -0.3895 2 N1 5.1927 -1.3603 1.6058 N.2 1 noname -0.1588 3 N2 4.2546 -1.1789 2.3849 N.2 1 noname -0.1588 4 C1 5.9540 3.0900 -1.2391 C.3 1 noname -0.0326 5 C2 5.6092 2.8522 -2.7760 C.3 1 noname -0.0345 6 C3 5.4506 4.2676 -3.4244 C.3 1 noname -0.0300 7 C4 5.7800 1.7824 -0.3375 C.3 1 noname -0.0263 8 C5 6.6763 5.2376 -3.2492 C.3 1 noname -0.0008 9 C6 4.2733 1.3134 -0.5611 C.3 1 noname -0.0314 10 C7 7.3296 3.8445 -1.1085 C.3 1 noname -0.0490 11 C8 5.9018 6.5391 -3.6394 C.3 1 noname 0.0677 12 C9 7.3357 5.2281 -1.8090 C.3 1 noname -0.0445 13 C10 4.2542 2.0972 -3.0109 C.3 1 noname -0.0496 14 C11 5.0256 4.4731 -4.9127 C.3 1 noname -0.0468 15 C12 3.9835 0.9373 -2.0475 C.3 1 noname -0.0495 16 C13 5.9998 2.0962 1.1979 C.3 1 noname -0.0430 17 C14 5.0821 6.0474 -4.8954 C.3 1 noname -0.0236 18 C15 3.7490 0.1503 0.3313 C.3 1 noname -0.0003 19 C16 4.6082 -0.1014 1.5871 C.3 1 noname 0.1909 20 C17 5.4944 1.0131 2.2036 C.3 1 noname -0.0032 21 C18 6.8576 0.7169 -0.7540 C.3 1 noname -0.0591 22 C19 7.8638 4.8814 -4.2698 C.3 1 noname -0.0566 23 C20 4.9686 7.2041 -2.5670 C.3 1 noname -0.0355 24 H1 5.2239 3.8079 -0.8382 H 1 noname 0.0311 25 H2 6.4127 2.2592 -3.2249 H 1 noname 0.0309 26 H3 4.5868 4.5977 -2.8477 H 1 noname 0.0312 27 H4 3.6358 2.1808 -0.3126 H 1 noname 0.0310 28 H5 7.5750 4.0229 -0.0556 H 1 noname 0.0270 29 H6 8.1346 3.2339 -1.5296 H 1 noname 0.0270 30 H7 6.8583 5.9261 -1.1245 H 1 noname 0.0273 31 H8 8.3758 5.5698 -1.8526 H 1 noname 0.0273 32 H9 3.3879 2.7612 -2.8978 H 1 noname 0.0270 33 H10 4.2349 1.7015 -4.0422 H 1 noname 0.0270 34 H11 4.0130 4.0841 -5.1365 H 1 noname 0.0271 35 H12 5.7072 4.0068 -5.6278 H 1 noname 0.0271 36 H13 2.9304 0.6560 -2.1568 H 1 noname 0.0270 37 H14 4.5772 0.0762 -2.3532 H 1 noname 0.0270 38 H15 5.5279 3.0536 1.4523 H 1 noname 0.0274 39 H16 7.0720 2.2334 1.3918 H 1 noname 0.0274 40 H17 4.0627 6.4195 -4.9031 H 1 noname 0.0296 41 H18 5.5462 6.4244 -5.8038 H 1 noname 0.0296 42 H19 2.7184 0.3670 0.6356 H 1 noname 0.0315 43 H20 3.6861 -0.7753 -0.2538 H 1 noname 0.0315 44 H21 4.9292 1.5095 2.9942 H 1 noname 0.0313 45 H22 6.3683 0.5632 2.6823 H 1 noname 0.0313 46 H23 6.7564 -0.1926 -0.1760 H 1 noname 0.0236 47 H24 6.7976 0.4492 -1.8051 H 1 noname 0.0236 48 H25 7.8631 1.0970 -0.5760 H 1 noname 0.0236 49 H26 8.7894 5.4445 -4.0771 H 1 noname 0.0237 50 H27 7.6193 5.0741 -5.3121 H 1 noname 0.0237 51 H28 8.1226 3.8167 -4.2254 H 1 noname 0.0237 52 H29 4.2074 6.5401 -2.1530 H 1 noname 0.0260 53 H30 4.4888 8.0829 -2.9978 H 1 noname 0.0260 54 H31 5.5975 7.5303 -1.7387 H 1 noname 0.0260 55 H32 7.3738 7.7491 -3.1405 H 1 noname 0.2108 @BOND 1 11 1 1 2 1 55 1 3 2 3 2 4 2 19 1 5 3 19 1 6 4 5 1 7 4 7 1 8 4 10 1 9 4 24 1 10 5 6 1 11 5 13 1 12 5 25 1 13 6 8 1 14 6 14 1 15 6 26 1 16 7 9 1 17 7 16 1 18 7 21 1 19 8 11 1 20 8 12 1 21 8 22 1 22 9 15 1 23 9 18 1 24 9 27 1 25 10 12 1 26 10 28 1 27 10 29 1 28 11 17 1 29 11 23 1 30 12 30 1 31 12 31 1 32 13 15 1 33 13 32 1 34 13 33 1 35 14 17 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 20 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 19 1 46 18 42 1 47 18 43 1 48 19 20 1 49 20 44 1 50 20 45 1 51 21 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 23 54 1 @SUBSTRUCTURE 1 noname 1