@MOLECULE 71587892 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.3389 -3.5703 -0.5755 O.3 1 noname -0.3913 2 O2 -0.7174 -0.0302 -3.0252 O.3 1 noname -0.2019 3 O3 -0.6980 1.8439 -4.2742 O.2 1 noname -0.2504 4 O4 -1.2662 -1.9109 -6.8262 O.3 1 noname -0.3950 5 N1 1.7386 -0.5192 0.0272 N.3 1 noname -0.2975 6 C1 0.3710 -1.1086 -0.0343 C.3 1 noname 0.0381 7 C2 2.2084 -0.4974 -1.3707 C.3 1 noname 0.0147 8 C3 0.5069 -2.2467 -1.0796 C.3 1 noname 0.0712 9 C4 1.8768 -1.9649 -1.7396 C.3 1 noname -0.0096 10 C5 -0.6064 -0.0007 -0.5783 C.3 1 noname -0.0078 11 C6 1.4477 0.6728 -2.1073 C.3 1 noname -0.0102 12 C7 -0.1262 0.6550 -1.9310 C.3 1 noname 0.0704 13 C8 2.6079 -1.3870 0.8201 C.3 1 noname -0.0126 14 C9 -0.9775 0.6297 -4.1739 C.2 1 noname 0.1460 15 C10 -1.5854 -0.0748 -5.2989 C.3 1 noname 0.0932 16 C11 -1.7634 0.8508 -6.4139 C.2 1 noname -0.0484 17 C12 -0.6750 -1.2257 -5.7319 C.3 1 noname 0.0595 18 C13 -3.0356 1.0961 -6.9172 C.2 1 noname -0.0530 19 C14 -0.6606 1.4867 -6.9721 C.2 1 noname -0.0530 20 C15 -3.2051 1.9774 -7.9787 C.2 1 noname -0.0595 21 C16 -0.8301 2.3680 -8.0336 C.2 1 noname -0.0595 22 C17 -2.1024 2.6133 -8.5369 C.2 1 noname -0.0614 23 H1 0.1046 -1.4895 0.9659 H 1 noname 0.0495 24 H2 3.2766 -0.3106 -1.4809 H 1 noname 0.0469 25 H3 -0.2408 -2.0389 -1.8450 H 1 noname 0.0617 26 H4 1.7842 -2.0554 -2.8219 H 1 noname 0.0309 27 H5 2.6270 -2.6218 -1.2993 H 1 noname 0.0309 28 H6 -1.6000 -0.4277 -0.7142 H 1 noname 0.0310 29 H7 -0.6483 0.7744 0.1869 H 1 noname 0.0310 30 H8 1.6946 0.6550 -3.1689 H 1 noname 0.0309 31 H9 1.8283 1.5974 -1.6732 H 1 noname 0.0309 32 H10 -0.5163 1.6700 -2.0067 H 1 noname 0.0610 33 H11 3.6081 -0.9559 0.8651 H 1 noname 0.0394 34 H12 2.2064 -1.4794 1.8292 H 1 noname 0.0394 35 H13 2.6575 -2.3725 0.3571 H 1 noname 0.0394 36 H14 -0.5555 -3.6602 -0.1853 H 1 noname 0.2105 37 H15 -2.5548 -0.4719 -4.9980 H 1 noname 0.0483 38 H16 -0.5420 -1.9167 -4.8995 H 1 noname 0.0575 39 H17 0.2945 -0.8286 -6.0329 H 1 noname 0.0575 40 H18 -3.8449 0.6295 -6.5075 H 1 noname 0.0625 41 H19 0.2730 1.3067 -6.6028 H 1 noname 0.0625 42 H20 -0.6830 -2.6481 -7.1035 H 1 noname 0.2100 43 H21 -4.1387 2.1574 -8.3480 H 1 noname 0.0622 44 H22 -0.0209 2.8346 -8.4433 H 1 noname 0.0622 45 H23 -2.2268 3.2599 -9.3159 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 36 1 3 12 2 1 4 2 14 1 5 3 14 2 6 4 17 1 7 4 42 1 8 5 6 1 9 5 7 1 10 5 13 1 11 6 8 1 12 6 10 1 13 6 23 1 14 7 9 1 15 7 11 1 16 7 24 1 17 8 9 1 18 8 25 1 19 9 26 1 20 9 27 1 21 10 12 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 32 1 28 13 33 1 29 13 34 1 30 13 35 1 31 14 15 1 32 15 16 1 33 15 17 1 34 15 37 1 35 16 18 2 36 16 19 1 37 17 38 1 38 17 39 1 39 18 20 1 40 18 40 1 41 19 21 2 42 19 41 1 43 20 22 2 44 20 43 1 45 21 22 1 46 21 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1