@MOLECULE 56972160 46 48 1 SMALL USER_CHARGES @ATOM 1 N1 -1.2033 2.4443 0.9573 N.3 1 noname -0.3090 2 N2 3.8919 -1.8324 1.9902 N.2 1 noname -0.2476 3 C1 2.1115 -0.5719 -0.7846 C.2 1 noname -0.0385 4 C2 1.4451 0.5530 -1.1392 C.2 1 noname -0.0493 5 C3 1.9243 1.1248 -2.3566 C.3 1 noname -0.0054 6 C4 3.0406 -0.8309 -1.8059 C.2 1 noname -0.0367 7 C5 2.0133 -1.4378 0.4216 C.3 1 noname 0.0240 8 C6 2.9412 0.1752 -2.7681 C.2 1 noname -0.0407 9 C7 0.2557 1.2157 -0.6008 C.3 1 noname -0.0182 10 C8 0.1429 1.8990 0.7899 C.3 1 noname 0.0014 11 C9 0.5888 -1.7073 0.9470 C.3 1 noname -0.0528 12 C10 3.9931 -1.8630 -2.0210 C.2 1 noname -0.0477 13 C11 2.9648 -0.9651 1.4852 C.2 1 noname 0.0067 14 C12 3.7393 0.2106 -3.9314 C.2 1 noname -0.0522 15 C13 4.8088 -1.8495 -3.1806 C.2 1 noname -0.0577 16 C14 4.6806 -0.8157 -4.1319 C.2 1 noname -0.0597 17 C15 3.0033 0.3672 1.9721 C.2 1 noname -0.0200 18 C16 -1.3094 3.0873 2.2660 C.3 1 noname -0.0136 19 C17 -2.1822 1.3624 0.8651 C.3 1 noname -0.0136 20 C18 3.8635 0.7412 3.0126 C.2 1 noname -0.0397 21 C19 4.8096 -1.4781 2.9442 C.2 1 noname -0.0013 22 C20 4.7981 -0.1765 3.5031 C.2 1 noname -0.0264 23 H1 1.1206 1.1383 -3.0927 H 1 noname 0.0362 24 H2 2.2521 2.1622 -2.2895 H 1 noname 0.0362 25 H3 2.2655 -2.4642 0.1279 H 1 noname 0.0415 26 H4 -0.6181 0.5860 -0.7682 H 1 noname 0.0326 27 H5 0.0770 2.0411 -1.2899 H 1 noname 0.0326 28 H6 0.3375 1.1653 1.5721 H 1 noname 0.0433 29 H7 0.8728 2.7056 0.8587 H 1 noname 0.0433 30 H8 0.6413 -2.3486 1.8269 H 1 noname 0.0240 31 H9 0.0031 -2.2013 0.1718 H 1 noname 0.0240 32 H10 0.1152 -0.7626 1.2137 H 1 noname 0.0240 33 H11 4.1089 -2.6211 -1.3491 H 1 noname 0.0629 34 H12 3.6462 0.9702 -4.6108 H 1 noname 0.0625 35 H13 5.5012 -2.5832 -3.3296 H 1 noname 0.0622 36 H14 5.2692 -0.8009 -4.9630 H 1 noname 0.0622 37 H15 2.4581 1.1069 1.5588 H 1 noname 0.0641 38 H16 -2.3130 3.4939 2.3908 H 1 noname 0.0394 39 H17 -1.1148 2.3536 3.0482 H 1 noname 0.0394 40 H18 -0.5795 3.8939 2.3348 H 1 noname 0.0394 41 H19 -3.1859 1.7690 0.9898 H 1 noname 0.0394 42 H20 -2.1031 0.8830 -0.1107 H 1 noname 0.0394 43 H21 -1.9876 0.6287 1.6472 H 1 noname 0.0394 44 H22 3.8422 1.6845 3.4051 H 1 noname 0.0623 45 H23 5.5115 -2.1678 3.2432 H 1 noname 0.0839 46 H24 5.4713 0.0930 4.2319 H 1 noname 0.0638 @BOND 1 1 10 1 2 1 18 1 3 1 19 1 4 2 13 1 5 2 21 2 6 3 4 2 7 3 6 1 8 3 7 1 9 4 5 1 10 4 9 1 11 5 8 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 12 2 16 7 11 1 17 7 13 1 18 7 25 1 19 8 14 2 20 9 10 1 21 9 26 1 22 9 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 15 1 29 12 33 1 30 13 17 2 31 14 16 1 32 14 34 1 33 15 16 2 34 15 35 1 35 16 36 1 36 17 20 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 19 43 1 44 20 22 2 45 20 44 1 46 21 22 1 47 21 45 1 48 22 46 1 @SUBSTRUCTURE 1 noname 1