@MOLECULE 92135915 44 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.7063 0.2762 0.5221 O.2 1 noname -0.2969 2 N1 -0.6431 1.0679 -1.0858 N.3 1 noname -0.0804 3 N2 -3.3604 4.9395 -0.0432 N.3 1 noname -0.3092 4 C1 -2.5711 -2.8062 0.3602 C.3 1 noname -0.0528 5 C2 -3.7644 -2.9447 1.3076 C.3 1 noname -0.0533 6 C3 -1.9683 -1.4070 0.5004 C.3 1 noname -0.0450 7 C4 -4.3672 -4.3440 1.1674 C.3 1 noname -0.0535 8 C5 -0.7750 -1.2684 -0.4470 C.3 1 noname 0.0212 9 C6 -5.5605 -4.4825 2.1148 C.3 1 noname -0.0561 10 C7 -2.0346 2.9598 -0.5844 C.3 1 noname -0.0273 11 C8 -0.6133 2.3939 -0.6075 C.3 1 noname 0.0039 12 C9 -0.1998 0.0668 -0.3132 C.2 1 noname 0.0372 13 C10 -2.0022 4.3987 -0.0654 C.3 1 noname -0.0012 14 C11 -6.1634 -5.8817 1.9746 C.3 1 noname -0.0654 15 C12 -3.3295 6.3144 0.4527 C.3 1 noname -0.0136 16 C13 -4.1957 4.1230 0.8360 C.3 1 noname -0.0136 17 H1 -2.9032 -2.9575 -0.6669 H 1 noname 0.0267 18 H2 -1.8183 -3.5531 0.6124 H 1 noname 0.0267 19 H3 -4.5172 -2.1979 1.0555 H 1 noname 0.0266 20 H4 -3.4323 -2.7935 2.3347 H 1 noname 0.0266 21 H5 -2.7211 -0.6601 0.2483 H 1 noname 0.0271 22 H6 -1.6362 -1.2557 1.5275 H 1 noname 0.0271 23 H7 -4.6993 -4.4952 0.1403 H 1 noname 0.0266 24 H8 -3.6144 -5.0908 1.4196 H 1 noname 0.0266 25 H9 -1.1071 -1.4197 -1.4741 H 1 noname 0.0361 26 H10 -0.0222 -2.0153 -0.1948 H 1 noname 0.0361 27 H11 -6.3133 -3.7356 1.8627 H 1 noname 0.0264 28 H12 -5.2285 -4.3313 3.1419 H 1 noname 0.0264 29 H13 -2.6574 2.3511 0.0711 H 1 noname 0.0293 30 H14 -2.4474 2.9466 -1.5931 H 1 noname 0.0293 31 H15 -0.2004 2.4071 0.4012 H 1 noname 0.0433 32 H16 0.0095 3.0027 -1.2630 H 1 noname 0.0433 33 H17 -1.5894 4.4119 0.9434 H 1 noname 0.0430 34 H18 -1.3794 5.0075 -0.7208 H 1 noname 0.0430 35 H19 -0.9845 0.8802 -1.9741 H 1 noname 0.1309 36 H20 -7.0135 -5.9804 2.6496 H 1 noname 0.0230 37 H21 -6.4954 -6.0330 0.9475 H 1 noname 0.0230 38 H22 -5.4106 -6.6286 2.2268 H 1 noname 0.0230 39 H23 -5.2083 4.5261 0.8525 H 1 noname 0.0394 40 H24 -4.2188 3.0978 0.4662 H 1 noname 0.0394 41 H25 -3.7829 4.1362 1.8447 H 1 noname 0.0394 42 H26 -4.3420 6.7176 0.4692 H 1 noname 0.0394 43 H27 -2.9166 6.3276 1.4614 H 1 noname 0.0394 44 H28 -2.7067 6.9232 -0.2028 H 1 noname 0.0394 @BOND 1 1 12 2 2 2 11 1 3 2 12 1 4 2 35 1 5 3 13 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 17 1 11 4 18 1 12 5 7 1 13 5 19 1 14 5 20 1 15 6 8 1 16 6 21 1 17 6 22 1 18 7 9 1 19 7 23 1 20 7 24 1 21 8 12 1 22 8 25 1 23 8 26 1 24 9 14 1 25 9 27 1 26 9 28 1 27 10 11 1 28 10 13 1 29 10 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 13 33 1 34 13 34 1 35 14 36 1 36 14 37 1 37 14 38 1 38 15 42 1 39 15 43 1 40 15 44 1 41 16 39 1 42 16 40 1 43 16 41 1 @SUBSTRUCTURE 1 noname 1