@MOLECULE DB03832 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.1148 -0.0482 0.5576 O.2 1 noname -0.2535 2 C1 1.8452 0.1218 -0.6511 C.2 1 noname 0.1428 3 O2 1.9974 1.3404 -1.2118 O.3 1 noname -0.1995 4 C2 1.3656 -0.9976 -1.4565 C.3 1 noname 0.0337 5 C3 1.8324 2.5101 -0.4238 C.3 1 noname 0.1241 6 C4 1.1123 -0.5236 -2.8890 C.3 1 noname -0.0439 7 C5 2.0577 3.7477 -1.2948 C.3 1 noname 0.0178 8 C6 0.4148 2.5421 0.1509 C.3 1 noname 0.0667 9 C7 0.6098 -1.6967 -3.7330 C.3 1 noname -0.0528 10 N1 3.4122 3.7171 -1.8440 N.4 1 noname 0.0082 11 C8 0.2452 3.7448 0.9611 C.2 1 noname 0.1362 12 C9 0.3565 -1.2227 -5.1655 C.3 1 noname -0.0533 13 C10 3.6275 4.8997 -2.6762 C.3 1 noname -0.0214 14 C11 4.3817 3.7082 -0.7497 C.3 1 noname -0.0214 15 C12 3.5821 2.5128 -2.6553 C.3 1 noname -0.0214 16 O3 -0.8468 3.9684 1.5269 O.2 1 noname -0.2550 17 O4 1.2677 4.6154 1.0992 O.3 1 noname -0.2182 18 C13 -0.1461 -2.3958 -6.0094 C.3 1 noname -0.0535 19 C14 -0.3994 -1.9218 -7.4420 C.3 1 noname -0.0561 20 C15 -0.9019 -3.0949 -8.2859 C.3 1 noname -0.0654 21 H1 2.1840 -1.7168 -1.4876 H 1 noname 0.0372 22 H2 0.4044 -1.2839 -1.0296 H 1 noname 0.0372 23 H3 2.5805 2.4374 0.3656 H 1 noname 0.0684 24 H4 0.2994 0.2009 -2.8416 H 1 noname 0.0272 25 H5 2.0790 -0.2320 -3.2995 H 1 noname 0.0272 26 H6 1.3854 3.6749 -2.1497 H 1 noname 0.0968 27 H7 2.0177 4.6203 -0.6428 H 1 noname 0.0968 28 H8 -0.2772 2.6438 -0.6851 H 1 noname 0.0402 29 H9 0.3192 1.7017 0.8384 H 1 noname 0.0402 30 H10 1.4227 -2.4212 -3.7804 H 1 noname 0.0267 31 H11 -0.3570 -1.9883 -3.3224 H 1 noname 0.0267 32 H12 -0.4565 -0.4981 -5.1181 H 1 noname 0.0266 33 H13 1.3232 -0.9311 -5.5760 H 1 noname 0.0266 34 H14 3.7858 5.7691 -2.0381 H 1 noname 0.0902 35 H15 4.5042 4.7464 -3.3055 H 1 noname 0.0902 36 H16 2.7530 5.0652 -3.3055 H 1 noname 0.0902 37 H17 4.6185 2.6784 -0.4824 H 1 noname 0.0902 38 H18 5.2909 4.2199 -1.0656 H 1 noname 0.0902 39 H19 3.9586 4.2199 0.1148 H 1 noname 0.0902 40 H20 3.7039 1.6488 -2.0020 H 1 noname 0.0902 41 H21 2.7032 2.3715 -3.2844 H 1 noname 0.0902 42 H22 4.4657 2.6201 -3.2844 H 1 noname 0.0902 43 H23 1.4396 4.7617 2.0323 H 1 noname 0.2213 44 H24 0.6668 -3.1203 -6.0569 H 1 noname 0.0266 45 H25 -1.1128 -2.6874 -5.5989 H 1 noname 0.0266 46 H26 -1.2123 -1.1972 -7.3946 H 1 noname 0.0264 47 H27 0.5673 -1.6302 -7.8525 H 1 noname 0.0264 48 H28 -1.2445 -3.8945 -7.6292 H 1 noname 0.0230 49 H29 -1.7277 -2.7624 -8.9149 H 1 noname 0.0230 50 H30 -0.0916 -3.4634 -8.9149 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 18 19 1 19 19 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 14 39 1 39 15 40 1 40 15 41 1 41 15 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 20 50 1 @SUBSTRUCTURE 1 noname 1