@MOLECULE 73051434 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.8566 -4.5848 0.8339 O.3 1 noname -0.3760 2 O2 -2.5678 3.3334 -3.7909 O.2 1 noname -0.2968 3 N1 1.7614 0.0946 -1.4037 N.3 1 noname -0.0250 4 N2 3.7365 -0.9470 -0.4044 N.2 1 noname -0.2655 5 N3 2.2025 -2.1391 -1.6328 N.2 1 noname -0.2469 6 N4 2.4219 -4.3415 -2.1908 N.3 1 noname -0.0992 7 N5 -1.1076 4.1322 -2.4237 N.3 1 noname -0.0875 8 C1 4.1009 -3.2717 -0.8524 C.2 1 noname -0.0266 9 C2 4.4781 -2.0708 -0.1981 C.2 1 noname 0.0231 10 C3 0.5909 0.0899 -2.1275 C.2 1 noname -0.0687 11 C4 5.5272 -2.0797 0.8580 C.3 1 noname 0.0601 12 C5 0.1149 1.4131 -2.2188 C.2 1 noname -0.0068 13 C6 2.0279 1.3602 -1.0127 C.2 1 noname -0.0758 14 C7 2.5829 -0.9662 -1.1313 C.2 1 noname 0.0901 15 C8 4.8586 -4.5210 -0.6071 C.3 1 noname 0.0767 16 C9 2.8945 -3.2731 -1.5552 C.2 1 noname 0.0467 17 C10 5.6289 -3.5212 1.4885 C.3 1 noname 0.0527 18 C11 1.0384 2.1868 -1.5263 C.2 1 noname -0.0279 19 C12 -1.0692 1.7308 -2.9445 C.2 1 noname 0.0044 20 C13 -0.1350 -0.9487 -2.7573 C.2 1 noname -0.0328 21 C14 3.1384 1.9496 -0.2182 C.3 1 noname 0.0131 22 C15 -1.7612 0.6557 -3.5951 C.2 1 noname -0.0187 23 C16 2.2764 -4.1829 -3.5779 C.3 1 noname 0.0265 24 C17 -1.3024 -0.6662 -3.4963 C.2 1 noname -0.0388 25 C18 -1.5690 3.0606 -3.0979 C.2 1 noname 0.0124 26 C19 1.7985 -5.4133 -4.1754 C.2 1 noname -0.0486 27 C20 0.5640 -5.3948 -4.8458 C.2 1 noname -0.0531 28 C21 2.5750 -6.5833 -4.0991 C.2 1 noname -0.0531 29 C22 0.1053 -6.5692 -5.4546 C.2 1 noname -0.0594 30 C23 2.1048 -7.7537 -4.7092 C.2 1 noname -0.0594 31 C24 0.8725 -7.7476 -5.3875 C.2 1 noname -0.0613 32 H1 5.2667 -1.3609 1.6349 H 1 noname 0.0356 33 H2 6.4748 -1.8222 0.3850 H 1 noname 0.0356 34 H3 4.3026 -5.3680 -1.0090 H 1 noname 0.0619 35 H4 5.8908 -4.4107 -0.9395 H 1 noname 0.0619 36 H5 5.3620 -3.4757 2.5444 H 1 noname 0.0570 37 H6 6.6857 -3.7835 1.4367 H 1 noname 0.0570 38 H7 1.0530 3.2004 -1.3940 H 1 noname 0.0646 39 H8 0.1361 -1.9245 -2.7129 H 1 noname 0.0642 40 H9 2.9939 -5.1040 -2.0108 H 1 noname 0.1300 41 H10 3.1577 1.4950 0.7723 H 1 noname 0.0293 42 H11 2.9853 3.0245 -0.1216 H 1 noname 0.0293 43 H12 4.0860 1.7614 -0.7229 H 1 noname 0.0293 44 H13 -2.5964 0.8286 -4.1501 H 1 noname 0.0630 45 H14 1.5658 -3.3812 -3.7793 H 1 noname 0.0482 46 H15 3.2752 -3.9631 -3.9548 H 1 noname 0.0482 47 H16 -1.8077 -1.4251 -3.9559 H 1 noname 0.0623 48 H17 -0.0066 -4.5356 -4.9027 H 1 noname 0.0626 49 H18 3.4804 -6.5982 -3.6032 H 1 noname 0.0626 50 H19 -0.5236 4.0082 -1.6909 H 1 noname 0.1274 51 H20 -1.3735 5.0264 -2.6891 H 1 noname 0.1274 52 H21 -0.7912 -6.5653 -5.9500 H 1 noname 0.0622 53 H22 2.6641 -8.6092 -4.6569 H 1 noname 0.0622 54 H23 0.5336 -8.6029 -5.8330 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 17 1 3 2 25 2 4 3 10 1 5 3 13 1 6 3 14 1 7 4 9 1 8 4 14 2 9 5 14 1 10 5 16 2 11 6 16 1 12 6 23 1 13 6 40 1 14 7 25 1 15 7 50 1 16 7 51 1 17 8 9 2 18 8 15 1 19 8 16 1 20 9 11 1 21 10 12 1 22 10 20 2 23 11 17 1 24 11 32 1 25 11 33 1 26 12 18 1 27 12 19 2 28 13 18 2 29 13 21 1 30 15 34 1 31 15 35 1 32 17 36 1 33 17 37 1 34 18 38 1 35 19 22 1 36 19 25 1 37 20 24 1 38 20 39 1 39 21 41 1 40 21 42 1 41 21 43 1 42 22 24 2 43 22 44 1 44 23 26 1 45 23 45 1 46 23 46 1 47 24 47 1 48 26 27 2 49 26 28 1 50 27 29 1 51 27 48 1 52 28 30 2 53 28 49 1 54 29 31 2 55 29 52 1 56 30 31 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1