@MOLECULE DB03672 42 45 1 SMALL USER_CHARGES @ATOM 1 N1 0.4805 -0.5459 -0.5419 N.2 1 noname -0.2910 2 C1 -0.2044 0.0541 0.4691 C.2 1 noname 0.0233 3 C2 0.8522 0.1332 -1.6572 C.2 1 noname -0.0110 4 C3 -0.4593 1.4813 0.4429 C.2 1 noname -0.0403 5 C4 -0.7124 -0.7706 1.5152 C.2 1 noname -0.0172 6 C5 0.5552 1.5306 -1.7644 C.2 1 noname -0.0442 7 C6 1.4095 -0.6430 -2.8022 C.3 1 noname 0.0388 8 C7 -0.0576 2.2191 -0.6907 C.2 1 noname -0.0168 9 C8 -1.1449 2.1175 1.5176 C.2 1 noname -0.0376 10 C9 -1.4274 -0.1242 2.5595 C.2 1 noname -0.0456 11 C10 0.6993 2.2594 -3.0558 C.3 1 noname 0.0161 12 C11 0.7321 -0.1792 -4.1197 C.3 1 noname -0.0474 13 N2 -0.2523 3.5436 -0.7493 N.3 1 noname -0.1365 14 C12 -1.6192 1.2915 2.5797 C.2 1 noname -0.0582 15 C13 0.8284 1.3635 -4.3200 C.3 1 noname -0.0487 16 C14 0.8719 4.2079 -0.2173 C.3 1 noname 0.0251 17 C15 0.6598 5.6510 -0.2811 C.2 1 noname -0.0487 18 C16 0.6636 6.4063 0.8857 C.2 1 noname -0.0531 19 C17 0.4540 6.2696 -1.5088 C.2 1 noname -0.0531 20 C18 0.4617 7.7802 0.8249 C.2 1 noname -0.0594 21 C19 0.2521 7.6435 -1.5696 C.2 1 noname -0.0594 22 C20 0.2559 8.3988 -0.4027 C.2 1 noname -0.0613 23 H1 -0.5604 -1.8499 1.5165 H 1 noname 0.0645 24 H2 2.4641 -0.3744 -2.8643 H 1 noname 0.0332 25 H3 1.1203 -1.6802 -2.6331 H 1 noname 0.0332 26 H4 -1.3008 3.1962 1.5269 H 1 noname 0.0630 27 H5 -1.8396 -0.7303 3.3662 H 1 noname 0.0623 28 H6 -0.2342 2.8113 -3.1657 H 1 noname 0.0317 29 H7 1.6429 2.7974 -2.9641 H 1 noname 0.0317 30 H8 1.3064 -0.6286 -4.9298 H 1 noname 0.0270 31 H9 -0.3283 -0.4074 -4.0115 H 1 noname 0.0270 32 H10 -1.0907 3.9633 -1.1247 H 1 noname 0.1285 33 H11 -2.1373 1.7504 3.4218 H 1 noname 0.0622 34 H12 -0.0303 1.6237 -4.9389 H 1 noname 0.0270 35 H13 1.8390 1.5395 -4.6884 H 1 noname 0.0270 36 H14 0.9173 3.9318 0.8362 H 1 noname 0.0482 37 H15 1.7053 3.9718 -0.8790 H 1 noname 0.0482 38 H16 0.8250 5.9212 1.8484 H 1 noname 0.0626 39 H17 0.4510 5.6773 -2.4238 H 1 noname 0.0626 40 H18 0.4647 8.3725 1.7400 H 1 noname 0.0622 41 H19 0.0907 8.1286 -2.5322 H 1 noname 0.0622 42 H20 0.0975 9.4762 -0.4504 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 6 11 1 11 6 8 2 12 7 12 1 13 8 13 1 14 9 14 1 15 10 14 2 16 11 15 1 17 12 15 1 18 13 16 1 19 16 17 1 20 17 18 2 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 5 23 1 27 7 24 1 28 7 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1