@MOLECULE 76961510 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2072 0.1480 -0.6273 O.3 1 noname -0.3783 2 O2 2.7461 4.0091 -3.1053 O.3 1 noname -0.3949 3 N1 1.9614 2.0360 -0.0924 N.3 1 noname -0.2935 4 C1 2.2840 0.6845 -0.6685 C.3 1 noname 0.0332 5 C2 5.7874 0.0279 2.8335 C.3 1 noname -0.0414 6 C3 2.7788 -0.2400 0.4457 C.3 1 noname -0.0353 7 C4 4.5305 -0.5683 2.1967 C.3 1 noname -0.0504 8 C5 4.0357 0.3562 1.0825 C.3 1 noname -0.0514 9 C6 1.0556 0.0384 -1.3712 C.3 1 noname 0.0623 10 C7 6.2822 -0.8966 3.9478 C.3 1 noname -0.0507 11 C8 5.4594 1.4026 3.4195 C.3 1 noname -0.0507 12 C9 0.5411 2.4423 0.1928 C.3 1 noname 0.0222 13 C10 2.6146 3.0737 -0.8887 C.3 1 noname 0.0220 14 C11 -0.3883 1.2078 0.3751 C.3 1 noname 0.0595 15 C12 6.6103 -2.2713 3.3618 C.3 1 noname -0.0559 16 C13 6.7163 1.9987 4.0563 C.3 1 noname -0.0559 17 C14 2.1117 3.0013 -2.3319 C.3 1 noname 0.0559 18 C15 6.3882 3.3735 4.6423 C.3 1 noname -0.0654 19 C16 7.1050 -3.1958 4.4760 C.3 1 noname -0.0654 20 H1 3.1213 0.7588 -1.3624 H 1 noname 0.0491 21 H2 6.5642 0.1318 2.0760 H 1 noname 0.0302 22 H3 2.0020 -0.3439 1.2033 H 1 noname 0.0283 23 H4 3.0125 -1.2193 0.0282 H 1 noname 0.0283 24 H5 3.7537 -0.6722 2.9543 H 1 noname 0.0269 25 H6 4.7642 -1.5477 1.7793 H 1 noname 0.0269 26 H7 3.8020 1.3356 1.5000 H 1 noname 0.0267 27 H8 4.8125 0.4601 0.3249 H 1 noname 0.0267 28 H9 0.9326 0.4752 -2.3622 H 1 noname 0.0582 29 H10 1.2661 -1.0121 -1.5719 H 1 noname 0.0582 30 H11 5.5054 -1.0006 4.7053 H 1 noname 0.0269 31 H12 7.1777 -0.4719 4.4014 H 1 noname 0.0269 32 H13 4.6826 1.2986 4.1771 H 1 noname 0.0269 33 H14 5.1069 2.0612 2.6258 H 1 noname 0.0269 34 H15 0.1687 3.0599 -0.6245 H 1 noname 0.0454 35 H16 0.4997 3.1167 1.0482 H 1 noname 0.0454 36 H17 2.3808 4.0531 -0.4712 H 1 noname 0.0454 37 H18 3.6935 2.9196 -0.8717 H 1 noname 0.0454 38 H19 -1.4286 1.5332 0.3760 H 1 noname 0.0579 39 H20 -0.1122 0.7646 1.3319 H 1 noname 0.0579 40 H21 5.7148 -2.6960 2.9081 H 1 noname 0.0264 41 H22 7.0688 1.3401 4.8501 H 1 noname 0.0264 42 H23 7.4931 2.1027 3.2988 H 1 noname 0.0264 43 H24 7.3871 -2.1674 2.6042 H 1 noname 0.0264 44 H25 1.0328 3.1554 -2.3489 H 1 noname 0.0576 45 H26 2.3455 2.0219 -2.7494 H 1 noname 0.0576 46 H27 7.3388 -4.1752 4.0585 H 1 noname 0.0230 47 H28 7.2837 3.7982 5.0960 H 1 noname 0.0230 48 H29 5.6115 3.2695 5.3999 H 1 noname 0.0230 49 H30 6.0358 4.0321 3.8486 H 1 noname 0.0230 50 H31 6.3283 -3.2998 5.2336 H 1 noname 0.0230 51 H32 8.0005 -2.7711 4.9296 H 1 noname 0.0230 52 H33 2.4240 3.9628 -4.0297 H 1 noname 0.2100 @BOND 1 1 9 1 2 1 14 1 3 2 17 1 4 2 52 1 5 3 4 1 6 3 12 1 7 3 13 1 8 4 6 1 9 4 9 1 10 4 20 1 11 5 7 1 12 5 10 1 13 5 11 1 14 5 21 1 15 6 8 1 16 6 22 1 17 6 23 1 18 7 8 1 19 7 24 1 20 7 25 1 21 8 26 1 22 8 27 1 23 9 28 1 24 9 29 1 25 10 15 1 26 10 30 1 27 10 31 1 28 11 16 1 29 11 32 1 30 11 33 1 31 12 14 1 32 12 34 1 33 12 35 1 34 13 17 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 15 19 1 40 15 40 1 41 15 43 1 42 16 18 1 43 16 41 1 44 16 42 1 45 17 44 1 46 17 45 1 47 18 47 1 48 18 48 1 49 18 49 1 50 19 46 1 51 19 50 1 52 19 51 1 @SUBSTRUCTURE 1 noname 1