@MOLECULE DB01043 34 36 1 SMALL USER_CHARGES @ATOM 1 N1 -0.4726 -1.1713 -0.8856 N.3 1 noname -0.3250 2 C1 0.2151 -0.1269 -0.1259 C.3 1 noname 0.0168 3 C2 1.7231 -0.0886 -0.6028 C.3 1 noname -0.0296 4 C3 -0.4484 1.2839 -0.3694 C.3 1 noname -0.0296 5 C4 0.1243 -0.4816 1.4129 C.3 1 noname -0.0321 6 C5 2.5162 0.9882 0.2248 C.3 1 noname -0.0300 7 C6 0.3077 2.3899 0.4659 C.3 1 noname -0.0300 8 C7 0.9132 0.5815 2.2627 C.3 1 noname -0.0386 9 C8 1.8193 2.3926 0.0101 C.3 1 noname -0.0422 10 C9 2.4094 0.5944 1.7491 C.3 1 noname -0.0448 11 C10 3.9774 1.0206 -0.2278 C.3 1 noname -0.0595 12 C11 0.2553 1.9890 1.9913 C.3 1 noname -0.0448 13 C12 -0.3305 3.7622 0.2417 C.3 1 noname -0.0595 14 H1 -1.4405 -1.0507 -1.1478 H 1 noname 0.1189 15 H2 0.0206 -2.0128 -1.1478 H 1 noname 0.1189 16 H3 2.1576 -1.0563 -0.3522 H 1 noname 0.0291 17 H4 1.7180 0.2552 -1.6371 H 1 noname 0.0291 18 H5 -0.2921 1.5251 -1.4208 H 1 noname 0.0291 19 H6 -1.4602 1.2265 0.0320 H 1 noname 0.0291 20 H7 -0.9243 -0.3878 1.6951 H 1 noname 0.0288 21 H8 0.6418 -1.4316 1.5469 H 1 noname 0.0288 22 H9 0.8812 0.3488 3.3271 H 1 noname 0.0304 23 H10 2.3331 3.0911 0.6705 H 1 noname 0.0278 24 H11 1.8104 2.5661 -1.0660 H 1 noname 0.0278 25 H12 2.7650 -0.4334 1.8219 H 1 noname 0.0275 26 H13 2.9143 1.3862 2.3024 H 1 noname 0.0275 27 H14 4.6283 1.0351 0.6464 H 1 noname 0.0236 28 H15 4.1922 0.1352 -0.8261 H 1 noname 0.0236 29 H16 4.1526 1.9147 -0.8261 H 1 noname 0.0236 30 H17 0.8704 2.7182 2.5185 H 1 noname 0.0275 31 H18 -0.8003 1.8838 2.2417 H 1 noname 0.0275 32 H19 -0.5455 4.2247 1.2050 H 1 noname 0.0236 33 H20 0.3567 4.3951 -0.3199 H 1 noname 0.0236 34 H21 -1.2572 3.6446 -0.3199 H 1 noname 0.0236 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 7 9 1 14 8 10 1 15 8 12 1 16 1 14 1 17 1 15 1 18 3 16 1 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @SUBSTRUCTURE 1 noname 1