@MOLECULE DB01000 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.6897 -0.7430 1.6701 S.3 1 noname -0.1316 2 C1 1.2825 -1.9257 1.5687 C.3 1 noname 0.0376 3 C2 1.9860 0.6309 0.6671 C.3 1 noname 0.0887 4 C3 0.1590 -0.8815 1.3324 C.3 1 noname 0.1181 5 C4 1.0792 -2.5944 2.9298 C.3 1 noname -0.0486 6 C5 1.3884 -2.8889 0.3847 C.3 1 noname -0.0486 7 N1 0.5477 0.3233 0.5175 N.3 1 noname -0.0432 8 C6 1.6822 1.9780 1.3287 C.3 1 noname 0.1135 9 C7 -1.0243 -1.5939 0.6622 C.2 1 noname 0.1448 10 C8 0.2025 1.5855 1.2223 C.2 1 noname 0.0603 11 N2 2.1140 2.0479 2.6957 N.3 1 noname -0.0639 12 O1 -2.1409 -1.6140 1.2236 O.2 1 noname -0.2489 13 O2 -0.8588 -2.1986 -0.5334 O.3 1 noname -0.2134 14 O3 -0.8691 2.1171 1.5848 O.2 1 noname -0.2864 15 C9 2.5190 3.3893 3.0508 C.2 1 noname 0.0512 16 O4 2.4079 4.4348 2.3746 O.2 1 noname -0.2890 17 C10 3.1165 3.2265 4.4518 C.3 1 noname 0.0901 18 N3 2.1308 2.4922 5.2434 N.3 1 noname -0.3178 19 C11 3.3530 4.6585 5.0423 C.3 1 noname -0.0265 20 C12 4.3168 2.2107 4.4382 C.3 1 noname -0.0265 21 C13 4.6577 4.7736 5.9042 C.3 1 noname -0.0510 22 C14 5.6914 2.9156 4.2495 C.3 1 noname -0.0510 23 C15 5.9233 4.0788 5.2786 C.3 1 noname -0.0531 24 H1 2.5922 0.8260 -0.2175 H 1 noname 0.0611 25 H2 -0.0963 -0.4533 2.3017 H 1 noname 0.0595 26 H3 1.0973 -3.6775 2.8088 H 1 noname 0.0245 27 H4 1.8780 -2.2910 3.6066 H 1 noname 0.0245 28 H5 0.1176 -2.2910 3.3436 H 1 noname 0.0245 29 H6 1.3559 -3.9161 0.7479 H 1 noname 0.0245 30 H7 0.5558 -2.7184 -0.2979 H 1 noname 0.0245 31 H8 2.3287 -2.7184 -0.1395 H 1 noname 0.0245 32 H9 2.1039 2.9242 0.9895 H 1 noname 0.0592 33 H10 2.1306 1.2577 3.3245 H 1 noname 0.1319 34 H11 -0.8752 -3.1512 -0.4152 H 1 noname 0.2213 35 H12 1.2678 2.9399 5.5169 H 1 noname 0.1194 36 H13 2.3129 1.5371 5.5169 H 1 noname 0.1194 37 H14 3.5029 5.3140 4.1844 H 1 noname 0.0290 38 H15 2.5251 4.8390 5.7279 H 1 noname 0.0290 39 H16 4.3462 1.7579 5.4293 H 1 noname 0.0290 40 H17 4.1782 1.5845 3.5568 H 1 noname 0.0290 41 H18 4.8921 5.8375 5.9395 H 1 noname 0.0267 42 H19 4.4483 4.2307 6.8259 H 1 noname 0.0267 43 H20 6.4467 2.1605 4.4676 H 1 noname 0.0267 44 H21 5.6554 3.3820 3.2651 H 1 noname 0.0267 45 H22 6.4215 4.8625 4.7078 H 1 noname 0.0266 46 H23 6.4326 3.6104 6.1207 H 1 noname 0.0266 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 17 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 11 33 1 36 13 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1