@MOLECULE 86268508 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.7351 -1.9104 -0.9086 O.2 1 noname -0.2938 2 O2 -0.5649 8.6737 -2.7054 O.3 1 noname -0.2189 3 O3 -0.0674 8.5270 -0.5483 O.2 1 noname -0.2559 4 N1 0.5913 2.1796 0.3196 N.3 1 noname -0.0304 5 C1 4.6941 -1.9891 -0.6266 C.3 1 noname -0.0189 6 C2 4.1846 -2.1823 0.8740 C.3 1 noname -0.0189 7 C3 3.7181 -0.9549 0.0161 C.3 1 noname 0.0337 8 C4 6.1866 -1.6053 -0.6792 C.3 1 noname -0.0586 9 C5 3.1251 -3.2137 1.3409 C.3 1 noname -0.0586 10 C6 4.9080 -1.6900 2.1644 C.3 1 noname -0.0586 11 C7 4.1788 -2.6025 -1.9966 C.3 1 noname -0.0586 12 C8 2.2694 -0.9158 -0.3650 C.2 1 noname 0.1061 13 C9 1.4183 0.1560 -0.0819 C.2 1 noname 0.0004 14 C10 0.0436 0.0292 0.0781 C.2 1 noname -0.0154 15 C11 1.7297 1.5063 0.0635 C.2 1 noname -0.0595 16 C12 -0.4467 1.3061 0.3556 C.2 1 noname -0.0748 17 C13 -0.8239 -1.0937 0.0178 C.2 1 noname -0.0347 18 C14 0.5324 3.5798 0.4870 C.3 1 noname -0.0550 19 C15 -1.8252 1.4807 0.6234 C.2 1 noname -0.0417 20 C16 0.3070 4.2302 -0.8769 C.3 1 noname -0.0365 21 C17 -2.1940 -0.9303 0.2771 C.2 1 noname -0.0532 22 C18 -2.6940 0.3522 0.5958 C.2 1 noname -0.0508 23 C19 0.2281 5.7096 -0.5666 C.3 1 noname -0.0424 24 C20 0.0609 6.5058 -1.8596 C.3 1 noname 0.0335 25 C21 -0.1935 7.9359 -1.6463 C.2 1 noname 0.1348 26 H1 4.1862 0.0227 0.2234 H 1 noname 0.0398 27 H2 4.9662 -2.7930 -2.7276 H 1 noname 0.0236 28 H3 3.5061 -1.8927 -2.5069 H 1 noname 0.0236 29 H4 4.3198 -1.9677 3.0391 H 1 noname 0.0236 30 H5 5.0169 -0.6061 2.1289 H 1 noname 0.0236 31 H6 5.8932 -2.1522 2.2274 H 1 noname 0.0236 32 H7 2.9757 -3.1196 2.4165 H 1 noname 0.0236 33 H8 2.1833 -3.0258 0.8254 H 1 noname 0.0236 34 H9 3.4717 -4.2208 1.1090 H 1 noname 0.0236 35 H10 6.4940 -1.4832 -1.7178 H 1 noname 0.0236 36 H11 6.3402 -0.6692 -0.1424 H 1 noname 0.0236 37 H12 6.7807 -2.3923 -0.2146 H 1 noname 0.0236 38 H13 3.5355 -3.4595 -1.7969 H 1 noname 0.0236 39 H14 2.6500 1.9338 -0.0601 H 1 noname 0.0799 40 H15 -0.4875 -2.0289 -0.1908 H 1 noname 0.0629 41 H16 -0.2945 3.8319 1.1509 H 1 noname 0.0472 42 H17 1.4770 3.9783 0.8573 H 1 noname 0.0472 43 H18 -2.2077 2.4068 0.8605 H 1 noname 0.0642 44 H19 -0.6452 3.8936 -1.2870 H 1 noname 0.0283 45 H20 1.1051 4.0174 -1.5882 H 1 noname 0.0283 46 H21 -2.8285 -1.7443 0.2503 H 1 noname 0.0622 47 H22 -3.6990 0.4623 0.8115 H 1 noname 0.0623 48 H23 -0.6221 5.8985 0.0889 H 1 noname 0.0272 49 H24 1.1410 6.0568 -0.0827 H 1 noname 0.0272 50 H25 -0.7496 6.0765 -2.4485 H 1 noname 0.0372 51 H26 0.9201 6.3773 -2.5180 H 1 noname 0.0372 52 H27 -0.6368 9.6422 -2.5883 H 1 noname 0.2213 @BOND 1 1 12 2 2 2 25 1 3 2 52 1 4 3 25 2 5 4 15 1 6 4 16 1 7 4 18 1 8 5 6 1 9 5 7 1 10 5 8 1 11 5 11 1 12 6 7 1 13 6 9 1 14 6 10 1 15 7 12 1 16 7 26 1 17 8 35 1 18 8 36 1 19 8 37 1 20 9 32 1 21 9 33 1 22 9 34 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 27 1 27 11 28 1 28 11 38 1 29 12 13 1 30 13 14 1 31 13 15 2 32 14 16 1 33 14 17 2 34 15 39 1 35 16 19 2 36 17 21 1 37 17 40 1 38 18 20 1 39 18 41 1 40 18 42 1 41 19 22 1 42 19 43 1 43 20 23 1 44 20 44 1 45 20 45 1 46 21 22 2 47 21 46 1 48 22 47 1 49 23 24 1 50 23 48 1 51 23 49 1 52 24 25 1 53 24 50 1 54 24 51 1 @SUBSTRUCTURE 1 noname 1