@MOLECULE 92135794 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.3909 -0.3876 -0.8190 O.3 1 noname -0.3799 2 N1 -0.2456 0.2991 -0.0149 N.3 1 noname -0.3028 3 C1 1.7475 1.9367 0.0346 C.3 1 noname -0.0315 4 C2 2.0601 0.6276 0.9062 C.3 1 noname 0.0118 5 C3 0.8129 -0.3332 0.8377 C.3 1 noname 0.0047 6 C4 0.4853 2.6276 0.6249 C.3 1 noname -0.0371 7 C5 1.3810 1.6124 -1.4561 C.3 1 noname -0.0371 8 C6 3.4488 -0.0940 0.5793 C.3 1 noname 0.1195 9 C7 -0.6742 1.5902 0.6309 C.3 1 noname -0.0015 10 C8 0.2836 0.5170 -1.4107 C.3 1 noname -0.0015 11 C9 4.6832 0.8143 0.7526 C.2 1 noname -0.0453 12 C10 3.6303 -1.3998 1.3502 C.2 1 noname -0.0453 13 C11 5.9860 0.4376 0.2759 C.2 1 noname -0.0446 14 C12 3.6633 -2.7354 0.7915 C.2 1 noname -0.0446 15 C13 4.5975 2.0860 1.4131 C.2 1 noname -0.0490 16 C14 3.8334 -1.2534 2.7413 C.2 1 noname -0.0490 17 C15 3.9403 -3.8347 1.6428 C.2 1 noname -0.0634 18 C16 7.0763 1.3281 0.3977 C.2 1 noname -0.0634 19 C17 3.4611 -3.1330 -0.6296 C.3 1 noname 0.0014 20 C18 6.3005 -0.8516 -0.3889 C.3 1 noname 0.0014 21 C19 4.0800 -2.3560 3.5562 C.2 1 noname -0.0670 22 C20 5.6368 3.0136 1.3862 C.2 1 noname -0.0670 23 C21 4.1354 -3.6360 3.0074 C.2 1 noname -0.0630 24 C22 6.8880 2.6309 0.9129 C.2 1 noname -0.0630 25 H1 2.5488 2.6838 0.0479 H 1 noname 0.0308 26 H2 2.0410 0.9627 1.9425 H 1 noname 0.0355 27 H3 0.4262 -0.5512 1.8447 H 1 noname 0.0434 28 H4 1.0594 -1.3122 0.4285 H 1 noname 0.0434 29 H5 1.0105 2.5149 -1.9753 H 1 noname 0.0282 30 H6 2.2589 1.3111 -2.0524 H 1 noname 0.0282 31 H7 0.2072 3.5069 0.0416 H 1 noname 0.0282 32 H8 0.7209 2.9812 1.6289 H 1 noname 0.0282 33 H9 -0.5364 0.8046 -2.0651 H 1 noname 0.0430 34 H10 0.6853 -0.4105 -1.8015 H 1 noname 0.0430 35 H11 -1.5348 1.9733 0.0906 H 1 noname 0.0430 36 H12 -1.0002 1.4071 1.6590 H 1 noname 0.0430 37 H13 3.8140 0.3456 -1.2970 H 1 noname 0.2118 38 H14 3.8320 -0.3457 3.1714 H 1 noname 0.0626 39 H15 3.7463 2.4089 1.8798 H 1 noname 0.0626 40 H16 4.0168 -4.8086 1.3127 H 1 noname 0.0625 41 H17 8.0197 1.0897 0.1052 H 1 noname 0.0625 42 H18 6.6836 -0.6596 -1.3911 H 1 noname 0.0280 43 H19 5.3961 -1.4563 -0.4553 H 1 noname 0.0280 44 H20 2.4694 -2.8205 -0.9567 H 1 noname 0.0280 45 H21 3.5491 -4.2157 -0.7200 H 1 noname 0.0280 46 H22 7.0528 -1.3856 0.1916 H 1 noname 0.0280 47 H23 4.2168 -2.6538 -1.2520 H 1 noname 0.0280 48 H24 4.2387 -2.2239 4.5531 H 1 noname 0.0622 49 H25 5.4901 3.9732 1.7216 H 1 noname 0.0622 50 H26 7.6695 3.2687 0.9446 H 1 noname 0.0622 51 H27 4.3268 -4.4389 3.5971 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 37 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 25 1 10 4 5 1 11 4 8 1 12 4 26 1 13 5 27 1 14 5 28 1 15 6 9 1 16 6 31 1 17 6 32 1 18 7 10 1 19 7 29 1 20 7 30 1 21 8 11 1 22 8 12 1 23 9 35 1 24 9 36 1 25 10 33 1 26 10 34 1 27 11 13 1 28 11 15 2 29 12 14 1 30 12 16 2 31 13 18 2 32 13 20 1 33 14 17 2 34 14 19 1 35 15 22 1 36 15 39 1 37 16 21 1 38 16 38 1 39 17 23 1 40 17 40 1 41 18 24 1 42 18 41 1 43 19 44 1 44 19 45 1 45 19 47 1 46 20 42 1 47 20 43 1 48 20 46 1 49 21 23 2 50 21 48 1 51 22 24 2 52 22 49 1 53 23 51 1 54 24 50 1 @SUBSTRUCTURE 1 noname 1