@MOLECULE 72710705 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3966 -1.2345 -1.5574 O.3 1 noname -0.1986 2 O2 -0.9886 -1.6144 -3.6617 O.2 1 noname -0.2534 3 N1 -0.9258 -2.5328 2.3390 N.3 1 noname -0.3031 4 C1 -0.4583 -0.8408 -0.1537 C.3 1 noname 0.1081 5 C2 0.7736 -1.4375 0.6849 C.3 1 noname 0.0028 6 C3 -1.8776 -1.3984 0.3248 C.3 1 noname -0.0032 7 C4 -1.8799 -2.6901 1.1779 C.3 1 noname 0.0096 8 C5 0.3389 -1.7129 2.1585 C.3 1 noname 0.0039 9 C6 -0.2922 0.6749 -0.1110 C.2 1 noname -0.0406 10 C7 1.5706 -2.6033 0.0527 C.3 1 noname -0.0582 11 C8 -1.7911 -4.0048 0.3368 C.3 1 noname -0.0494 12 C9 -1.5603 -2.3310 3.6833 C.3 1 noname -0.0130 13 C10 0.5379 1.3344 -1.0628 C.2 1 noname -0.0478 14 C11 -0.8388 1.4978 0.9201 C.2 1 noname -0.0478 15 C12 -1.2049 -0.9475 -2.6331 C.2 1 noname 0.1431 16 C13 0.7670 2.7154 -1.0336 C.2 1 noname -0.0580 17 C14 -0.6142 2.8801 0.9514 C.2 1 noname -0.0580 18 C15 -2.3796 -0.0300 -2.6425 C.3 1 noname 0.0309 19 C16 0.1866 3.5018 -0.0199 C.2 1 noname -0.0610 20 C17 -2.1659 1.3472 -3.2830 C.3 1 noname -0.0560 21 H1 1.5684 -0.6729 0.7813 H 1 noname 0.0346 22 H2 -2.4840 -0.6259 0.8151 H 1 noname 0.0316 23 H3 -2.4971 -1.6839 -0.5133 H 1 noname 0.0316 24 H4 -2.9205 -2.7520 1.5481 H 1 noname 0.0465 25 H5 0.2634 -0.7265 2.6459 H 1 noname 0.0434 26 H6 1.1543 -2.2246 2.6829 H 1 noname 0.0434 27 H7 2.4422 -2.8919 0.6399 H 1 noname 0.0235 28 H8 0.9852 -3.4941 -0.0152 H 1 noname 0.0235 29 H9 1.9239 -2.3624 -0.9358 H 1 noname 0.0235 30 H10 -2.6190 -4.0702 -0.3645 H 1 noname 0.0246 31 H11 -1.8484 -4.8744 0.9645 H 1 noname 0.0246 32 H12 -0.9339 -4.1102 -0.3061 H 1 noname 0.0246 33 H13 -0.7828 -2.2301 4.4406 H 1 noname 0.0394 34 H14 -2.1896 -3.1888 3.9206 H 1 noname 0.0394 35 H15 -2.1696 -1.4273 3.6655 H 1 noname 0.0394 36 H16 1.0013 0.8049 -1.8124 H 1 noname 0.0626 37 H17 -1.3996 1.0904 1.6711 H 1 noname 0.0626 38 H18 1.3540 3.1595 -1.7472 H 1 noname 0.0622 39 H19 -1.0367 3.4491 1.6950 H 1 noname 0.0622 40 H20 -3.2242 -0.5260 -3.1207 H 1 noname 0.0369 41 H21 -2.6072 0.2031 -1.6023 H 1 noname 0.0369 42 H22 0.3558 4.5104 0.0083 H 1 noname 0.0622 43 H23 -3.0912 1.9208 -3.2284 H 1 noname 0.0236 44 H24 -1.8773 1.2217 -4.3266 H 1 noname 0.0236 45 H25 -1.3775 1.8778 -2.7492 H 1 noname 0.0236 @BOND 1 4 1 1 2 1 15 1 3 2 15 2 4 3 7 1 5 3 8 1 6 3 12 1 7 4 5 1 8 4 6 1 9 4 9 1 10 5 8 1 11 5 10 1 12 5 21 1 13 6 7 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 8 25 1 19 8 26 1 20 9 13 2 21 9 14 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 16 1 32 13 36 1 33 14 17 2 34 14 37 1 35 15 18 1 36 16 19 2 37 16 38 1 38 17 19 1 39 17 39 1 40 18 20 1 41 18 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @SUBSTRUCTURE 1 noname 1