@MOLECULE 101305698 40 39 1 SMALL USER_CHARGES @ATOM 1 O1 2.9374 -3.0715 -5.3338 O.3 1 noname -0.2008 2 O2 4.5198 -4.5742 -5.1803 O.2 1 noname -0.2475 3 O3 -2.0828 -0.7208 -4.1911 O.2 1 noname -0.3027 4 O4 6.2844 -5.0979 -1.4200 O.2 1 noname -0.3022 5 N1 0.0849 -0.7019 -4.8395 N.3 1 noname -0.0819 6 N2 4.3890 -4.3556 -2.4042 N.3 1 noname -0.0767 7 C1 1.2201 -1.1287 -5.6341 C.3 1 noname 0.0401 8 C2 2.3137 -0.0274 -5.8663 C.3 1 noname -0.0289 9 C3 1.9636 -4.0289 -2.3237 C.3 1 noname -0.0216 10 C4 3.2041 -4.5588 -3.1838 C.3 1 noname 0.1022 11 C5 1.7593 -2.3994 -4.9133 C.3 1 noname 0.0725 12 C6 1.8342 1.1120 -6.7719 C.3 1 noname -0.0612 13 C7 2.8760 0.6544 -4.6223 C.3 1 noname -0.0612 14 C8 3.5421 -4.0550 -4.5830 C.2 1 noname 0.1497 15 C9 1.9123 -4.3148 -0.8094 C.3 1 noname -0.0607 16 C10 0.5918 -4.6278 -2.6940 C.3 1 noname -0.0607 17 C11 -1.1722 -1.2224 -4.8770 C.2 1 noname 0.0310 18 C12 5.3276 -5.3079 -2.1925 C.2 1 noname 0.0330 19 H1 0.8704 -1.4494 -6.6148 H 1 noname 0.0496 20 H2 3.1885 -0.4500 -6.3542 H 1 noname 0.0314 21 H3 1.9144 -2.9448 -2.3890 H 1 noname 0.0318 22 H4 3.0694 -5.6278 -3.3479 H 1 noname 0.0580 23 H5 0.9783 -3.1611 -4.9199 H 1 noname 0.0589 24 H6 1.9387 -2.1368 -3.8707 H 1 noname 0.0589 25 H7 3.6210 1.3930 -4.9182 H 1 noname 0.0234 26 H8 2.0683 1.1490 -4.0827 H 1 noname 0.0234 27 H9 3.3402 -0.0917 -3.9775 H 1 noname 0.0234 28 H10 2.6353 1.8410 -6.8937 H 1 noname 0.0234 29 H11 0.9684 1.5958 -6.3197 H 1 noname 0.0234 30 H12 1.5577 0.7097 -7.7465 H 1 noname 0.0234 31 H13 0.2429 -0.0070 -4.1955 H 1 noname 0.1311 32 H14 1.0040 -3.8833 -0.3888 H 1 noname 0.0234 33 H15 1.9137 -5.3920 -0.6428 H 1 noname 0.0234 34 H16 2.7828 -3.8713 -0.3262 H 1 noname 0.0234 35 H17 -0.1770 -4.2002 -2.0504 H 1 noname 0.0234 36 H18 0.3638 -4.3974 -3.7347 H 1 noname 0.0234 37 H19 0.6189 -5.7090 -2.5587 H 1 noname 0.0234 38 H20 4.4958 -3.5005 -1.9583 H 1 noname 0.1316 39 H21 -1.3946 -2.0413 -5.4351 H 1 noname 0.1231 40 H22 5.2696 -6.2130 -2.6633 H 1 noname 0.1231 @BOND 1 1 11 1 2 1 14 1 3 2 14 2 4 3 17 2 5 4 18 2 6 7 5 1 7 5 17 1 8 5 31 1 9 10 6 1 10 6 18 1 11 6 38 1 12 7 8 1 13 7 11 1 14 7 19 1 15 8 12 1 16 8 13 1 17 8 20 1 18 9 10 1 19 9 15 1 20 9 16 1 21 9 21 1 22 10 14 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 28 1 27 12 29 1 28 12 30 1 29 13 25 1 30 13 26 1 31 13 27 1 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 39 1 39 18 40 1 @SUBSTRUCTURE 1 noname 1