@MOLECULE DB01429 54 56 1 SMALL USER_CHARGES @ATOM 1 N1 2.0722 1.5837 0.0335 N.3 1 noname -0.1329 2 C1 1.9574 2.5143 -0.9238 C.2 1 noname -0.0344 3 C2 0.9193 0.7720 0.0407 C.3 1 noname 0.0225 4 C3 3.2069 0.7861 -0.2201 C.3 1 noname 0.0046 5 C4 2.9783 3.4363 -1.1228 C.2 1 noname -0.0679 6 C5 0.8173 2.5575 -1.7179 C.2 1 noname -0.0679 7 C6 1.0515 -0.2995 1.1431 C.3 1 noname 0.0158 8 C7 -0.3181 1.6390 0.3545 C.3 1 noname 0.0158 9 C8 3.0561 0.1023 -1.5805 C.3 1 noname -0.0271 10 C9 2.8592 4.4016 -2.1158 C.2 1 noname -0.0649 11 C10 0.6982 3.5228 -2.7109 C.2 1 noname -0.0649 12 C11 -0.2939 -0.3185 1.7047 C.2 1 noname -0.0579 13 C12 -1.0664 0.7761 1.2607 C.2 1 noname -0.0579 14 C13 4.2874 -0.7632 -1.8556 C.3 1 noname -0.0006 15 C14 1.7192 4.4449 -2.9099 C.2 1 noname -0.0918 16 C15 -0.8118 -1.2833 2.6106 C.2 1 noname -0.0640 17 C16 -2.4053 0.9735 1.6935 C.2 1 noname -0.0640 18 N2 4.1432 -1.4165 -3.1555 N.3 1 noname -0.3037 19 C17 -2.1768 -1.1299 3.0081 C.2 1 noname -0.0687 20 C18 -2.9588 -0.0218 2.5585 C.2 1 noname -0.0687 21 C19 5.3198 -2.2435 -3.4184 C.3 1 noname -0.0046 22 C20 4.0179 -0.4012 -4.2000 C.3 1 noname -0.0046 23 C21 5.4509 -3.3060 -2.3254 C.3 1 noname -0.0524 24 C22 3.8670 -1.0849 -5.5604 C.3 1 noname -0.0524 25 H1 0.8853 0.3410 -0.9599 H 1 noname 0.0478 26 H2 4.0422 1.4837 -0.2812 H 1 noname 0.0435 27 H3 3.1959 0.0154 0.5507 H 1 noname 0.0435 28 H4 3.8723 3.4024 -0.5001 H 1 noname 0.0639 29 H5 0.0167 1.8344 -1.5618 H 1 noname 0.0639 30 H6 1.2278 -1.2702 0.6796 H 1 noname 0.0332 31 H7 1.7259 0.0650 1.9179 H 1 noname 0.0332 32 H8 -0.0061 2.5172 0.9197 H 1 noname 0.0332 33 H9 -0.9119 1.7569 -0.5520 H 1 noname 0.0332 34 H10 2.2065 -0.5758 -1.4993 H 1 noname 0.0293 35 H11 3.0528 0.8926 -2.3312 H 1 noname 0.0293 36 H12 3.6598 5.1247 -2.2718 H 1 noname 0.0623 37 H13 -0.1958 3.5567 -3.3336 H 1 noname 0.0623 38 H14 5.1442 -0.0959 -1.9484 H 1 noname 0.0431 39 H15 4.2979 -1.5643 -1.1165 H 1 noname 0.0431 40 H16 1.6258 5.2018 -3.6886 H 1 noname 0.0622 41 H17 -0.1930 -2.1002 2.9820 H 1 noname 0.0625 42 H18 -2.9792 1.8448 1.3778 H 1 noname 0.0625 43 H19 -2.6297 -1.8715 3.6661 H 1 noname 0.0622 44 H20 -3.9962 0.0658 2.8812 H 1 noname 0.0622 45 H21 5.1198 -2.7603 -4.3571 H 1 noname 0.0427 46 H22 6.1791 -1.5782 -3.3350 H 1 noname 0.0427 47 H23 3.0881 0.1288 -3.9935 H 1 noname 0.0427 48 H24 4.9639 0.1403 -4.2073 H 1 noname 0.0427 49 H25 5.3970 -4.2978 -2.7744 H 1 noname 0.0243 50 H26 6.4081 -3.1886 -1.8175 H 1 noname 0.0243 51 H27 4.6408 -3.1886 -1.6055 H 1 noname 0.0243 52 H28 3.8818 -2.1666 -5.4270 H 1 noname 0.0243 53 H29 2.9213 -0.7876 -6.0136 H 1 noname 0.0243 54 H30 4.6905 -0.7876 -6.2098 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 6 11 2 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 12 13 2 18 13 17 1 19 14 18 1 20 16 19 2 21 17 20 2 22 18 21 1 23 18 22 1 24 19 20 1 25 21 23 1 26 22 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 @SUBSTRUCTURE 1 noname 1