@MOLECULE 71308155 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3054 -3.1922 0.0671 O.2 1 noname -0.2937 2 N1 -1.2880 -1.0917 -0.4778 N.3 1 noname -0.0719 3 N2 -2.6009 -3.3887 -3.9001 N.3 1 noname -0.0343 4 C1 -1.2224 -0.6837 0.9395 C.3 1 noname 0.0265 5 C2 0.1354 -0.5015 3.1353 C.3 1 noname -0.0391 6 C3 -2.4446 -0.6000 3.2167 C.3 1 noname -0.0391 7 C4 -1.2594 1.5021 2.3057 C.3 1 noname -0.0391 8 C5 -1.2933 0.8759 0.8751 C.3 1 noname -0.0315 9 C6 -2.4665 -1.1863 1.7682 C.3 1 noname -0.0315 10 C7 0.1137 -1.0725 1.6901 C.3 1 noname -0.0315 11 C8 0.0578 1.0582 3.0305 C.3 1 noname -0.0474 12 C9 -1.1128 -1.0338 3.9183 C.3 1 noname -0.0474 13 C10 -2.4849 0.9635 3.1194 C.3 1 noname -0.0474 14 C11 -1.0007 -2.5159 -0.7214 C.2 1 noname 0.0220 15 C12 -1.5738 -3.0963 -1.9373 C.2 1 noname 0.0069 16 C13 -1.5389 -4.4468 -2.2248 C.2 1 noname -0.0116 17 C14 -2.3009 -2.4670 -2.9586 C.2 1 noname -0.0605 18 C15 -2.1322 -4.5827 -3.4991 C.2 1 noname -0.0729 19 C16 -1.0958 -5.5674 -1.4565 C.2 1 noname -0.0336 20 C17 -3.2912 -3.1391 -5.1039 C.3 1 noname -0.0538 21 C18 -2.2784 -5.8554 -4.1162 C.2 1 noname -0.0415 22 C19 -2.2882 -2.7796 -6.2020 C.3 1 noname -0.0370 23 C20 -1.2599 -6.8421 -2.0606 C.2 1 noname -0.0531 24 C21 -1.8500 -6.9816 -3.3506 C.2 1 noname -0.0508 25 C22 -3.0374 -2.5087 -7.5082 C.3 1 noname -0.0520 26 C23 -2.0344 -2.1493 -8.6063 C.3 1 noname -0.0561 27 C24 -2.7835 -1.8784 -9.9125 C.3 1 noname -0.0654 28 H1 1.0565 -0.8117 3.6269 H 1 noname 0.0303 29 H2 -3.3027 -0.9665 3.7810 H 1 noname 0.0303 30 H3 -1.3013 2.5874 2.2247 H 1 noname 0.0303 31 H4 -2.2100 1.1773 0.3682 H 1 noname 0.0288 32 H5 -0.4403 1.2464 0.3066 H 1 noname 0.0288 33 H6 -3.3847 -0.8809 1.2664 H 1 noname 0.0288 34 H7 -2.4383 -2.2744 1.8259 H 1 noname 0.0288 35 H8 0.2072 -2.1578 1.7268 H 1 noname 0.0288 36 H9 0.9687 -0.6953 1.1289 H 1 noname 0.0288 37 H10 -3.4092 1.2735 2.6319 H 1 noname 0.0272 38 H11 -2.4642 1.3883 4.1230 H 1 noname 0.0272 39 H12 -1.0955 -0.6457 4.9367 H 1 noname 0.0272 40 H13 -1.0688 -2.1214 3.9762 H 1 noname 0.0272 41 H14 0.0860 1.4914 4.0304 H 1 noname 0.0272 42 H15 0.9206 1.4229 2.4731 H 1 noname 0.0272 43 H16 -1.5031 -0.4714 -1.1918 H 1 noname 0.1319 44 H17 -2.5594 -1.4807 -2.9859 H 1 noname 0.0799 45 H18 -0.6859 -5.4582 -0.5290 H 1 noname 0.0629 46 H19 -3.9848 -2.3106 -4.9600 H 1 noname 0.0472 47 H20 -3.8460 -4.0307 -5.3963 H 1 noname 0.0472 48 H21 -2.6676 -5.9579 -5.0534 H 1 noname 0.0642 49 H22 -1.7335 -1.8880 -5.9097 H 1 noname 0.0283 50 H23 -1.5947 -3.6081 -6.3459 H 1 noname 0.0283 51 H24 -0.9490 -7.6752 -1.5610 H 1 noname 0.0622 52 H25 -1.9702 -7.9169 -3.7395 H 1 noname 0.0623 53 H26 -3.7309 -1.6803 -7.3643 H 1 noname 0.0267 54 H27 -3.5921 -3.4003 -7.8006 H 1 noname 0.0267 55 H28 -1.4797 -1.2577 -8.3139 H 1 noname 0.0264 56 H29 -1.3408 -2.9778 -8.7502 H 1 noname 0.0264 57 H30 -2.0690 -1.6223 -10.6948 H 1 noname 0.0230 58 H31 -3.4771 -1.0499 -9.7686 H 1 noname 0.0230 59 H32 -3.3382 -2.7700 -10.2049 H 1 noname 0.0230 @BOND 1 1 14 2 2 2 4 1 3 2 14 1 4 2 43 1 5 3 17 1 6 3 18 1 7 3 20 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 10 1 12 5 11 1 13 5 12 1 14 5 28 1 15 6 9 1 16 6 12 1 17 6 13 1 18 6 29 1 19 7 8 1 20 7 11 1 21 7 13 1 22 7 30 1 23 8 31 1 24 8 32 1 25 9 33 1 26 9 34 1 27 10 35 1 28 10 36 1 29 11 41 1 30 11 42 1 31 12 39 1 32 12 40 1 33 13 37 1 34 13 38 1 35 14 15 1 36 15 16 1 37 15 17 2 38 16 18 1 39 16 19 2 40 17 44 1 41 18 21 2 42 19 23 1 43 19 45 1 44 20 22 1 45 20 46 1 46 20 47 1 47 21 24 1 48 21 48 1 49 22 25 1 50 22 49 1 51 22 50 1 52 23 24 2 53 23 51 1 54 24 52 1 55 25 26 1 56 25 53 1 57 25 54 1 58 26 27 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 27 59 1 @SUBSTRUCTURE 1 noname 1