@MOLECULE DB04617 57 59 1 SMALL USER_CHARGES @ATOM 1 N1 0.6063 -0.5342 -0.5798 N.2 1 noname -0.1330 2 C1 -0.1647 -0.0176 0.4153 C.2 1 noname 0.0403 3 C2 0.9856 0.2086 -1.6510 C.2 1 noname 0.1144 4 C3 -0.5116 1.3902 0.4251 C.2 1 noname 0.0375 5 C4 -0.6669 -0.9118 1.4055 C.2 1 noname 0.0386 6 C5 0.6025 1.5871 -1.7252 C.2 1 noname 0.0111 7 C6 1.6474 -0.4868 -2.7923 C.3 1 noname 0.0834 8 C7 -0.1054 2.1942 -0.6609 C.2 1 noname 0.0140 9 C8 -1.2887 1.9404 1.4849 C.2 1 noname -0.0087 10 C9 -1.4724 -0.3522 2.4339 C.2 1 noname -0.0209 11 C10 0.7602 2.3715 -2.9820 C.3 1 noname 0.0304 12 C11 1.0051 -0.0184 -4.1257 C.3 1 noname -0.0436 13 N2 -0.3840 3.5047 -0.6839 N.3 1 noname -0.1343 14 C12 -1.7580 1.0465 2.4928 C.2 1 noname -0.0092 15 C13 1.0089 1.5337 -4.2680 C.3 1 noname -0.0484 16 C14 0.6670 4.2195 -0.0735 C.3 1 noname 0.0000 17 C15 0.3489 5.7158 -0.0998 C.3 1 noname -0.0403 18 C16 1.4893 6.4914 0.5626 C.3 1 noname -0.0521 19 C17 1.1712 7.9877 0.5364 C.3 1 noname -0.0532 20 C18 2.3116 8.7633 1.1988 C.3 1 noname -0.0530 21 C19 1.9935 10.2596 1.1725 C.3 1 noname -0.0472 22 C20 3.1339 11.0352 1.8349 C.3 1 noname -0.0045 23 C21 2.8158 12.5315 1.8086 C.3 1 noname -0.0137 24 N3 3.9055 13.2726 2.4416 N.4 1 noname -0.0093 25 H1 0.9057 -1.4970 -0.5216 H 1 noname 0.2937 26 H2 -0.4443 -1.9785 1.3776 H 1 noname 0.0688 27 H3 2.6837 -0.1488 -2.7919 H 1 noname 0.0373 28 H4 1.4195 -1.5460 -2.6736 H 1 noname 0.0373 29 H5 -1.5157 3.0058 1.5231 H 1 noname 0.0631 30 H6 -1.8821 -1.0133 3.1976 H 1 noname 0.0625 31 H7 -0.2013 2.8660 -3.1200 H 1 noname 0.0319 32 H8 1.6607 2.9651 -2.8245 H 1 noname 0.0319 33 H9 1.6461 -0.3995 -4.9207 H 1 noname 0.0272 34 H10 -0.0419 -0.3182 -4.0790 H 1 noname 0.0272 35 H11 -1.2293 3.8835 -1.0866 H 1 noname 0.1281 36 H12 -2.3453 1.4393 3.3228 H 1 noname 0.0622 37 H13 0.1657 1.7611 -4.9202 H 1 noname 0.0270 38 H14 2.0223 1.7879 -4.5787 H 1 noname 0.0270 39 H15 0.6732 3.8916 0.9660 H 1 noname 0.0432 40 H16 1.5385 4.0463 -0.7048 H 1 noname 0.0432 41 H17 0.3316 6.0155 -1.1476 H 1 noname 0.0279 42 H18 -0.5337 5.8608 0.5232 H 1 noname 0.0279 43 H19 1.5066 6.1917 1.6105 H 1 noname 0.0267 44 H20 2.3719 6.3464 -0.0603 H 1 noname 0.0267 45 H21 1.1539 8.2874 -0.5115 H 1 noname 0.0266 46 H22 0.2886 8.1327 1.1593 H 1 noname 0.0266 47 H23 2.3289 8.4636 2.2466 H 1 noname 0.0266 48 H24 3.1942 8.6183 0.5758 H 1 noname 0.0266 49 H25 1.9762 10.5593 0.1246 H 1 noname 0.0269 50 H26 1.1109 10.4047 1.7954 H 1 noname 0.0269 51 H27 3.1512 10.7355 2.8827 H 1 noname 0.0332 52 H28 4.0165 10.8902 1.2119 H 1 noname 0.0332 53 H29 2.8045 12.8470 0.7653 H 1 noname 0.0939 54 H30 1.9392 12.6924 2.4361 H 1 noname 0.0939 55 H31 3.8156 13.2115 3.4457 H 1 noname 0.2554 56 H32 4.7907 12.8773 2.1581 H 1 noname 0.2554 57 H33 3.8632 14.2411 2.1581 H 1 noname 0.2554 @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 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 1 25 1 28 5 26 1 29 7 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 22 51 1 54 22 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 24 56 1 59 24 57 1 @SUBSTRUCTURE 1 noname 1