@MOLECULE 127458 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9047 2.1197 3.2354 O.2 1 noname -0.2508 2 C1 -2.0057 1.4764 2.1685 C.2 1 noname 0.1318 3 N1 -1.5367 0.2268 1.9765 N.3 1 noname -0.0957 4 N2 -2.6004 1.9353 1.0450 N.3 1 noname -0.1027 5 C2 -1.8614 -0.0995 0.7164 C.2 1 noname 0.0662 6 C3 -0.8462 -0.5735 2.9097 C.3 1 noname 0.0439 7 C4 -2.4784 0.9837 0.1111 C.2 1 noname 0.0539 8 C5 -3.2326 3.1855 0.8857 C.3 1 noname 0.0008 9 C6 -1.7500 -1.3037 0.0102 C.2 1 noname 0.0554 10 C7 0.6576 -0.3212 2.7839 C.3 1 noname 0.0594 11 C8 -1.3062 -0.2187 4.3251 C.3 1 noname -0.0464 12 C9 -2.8428 0.9690 -1.2521 C.2 1 noname 0.0381 13 N3 -1.4669 -2.4484 0.6446 N.2 1 noname -0.2122 14 C10 -2.1041 -1.3346 -1.3747 C.2 1 noname 0.0314 15 O2 1.0846 -0.6505 1.4703 O.3 1 noname -0.3946 16 N4 -2.6072 -0.1972 -1.9424 N.2 1 noname -0.2291 17 C11 -1.5075 -3.6633 0.0322 C.2 1 noname 0.0276 18 C12 -2.0124 -2.5658 -2.0882 C.2 1 noname 0.0061 19 C13 -1.4098 -4.7090 0.9680 C.2 1 noname 0.0215 20 C14 -1.7011 -3.7592 -1.3844 C.2 1 noname 0.0024 21 C15 -2.0882 -4.7259 2.1903 C.2 1 noname 0.0345 22 C16 -0.5983 -5.8317 0.9640 C.2 1 noname -0.0506 23 N5 -1.6923 -5.8150 2.8536 N.2 1 noname -0.2916 24 N6 -0.8255 -6.4551 2.1330 N.3 1 noname -0.0118 25 C17 -0.1991 -7.6555 2.5263 C.3 1 noname -0.0358 26 H1 -1.1038 -1.6002 2.6497 H 1 noname 0.0497 27 H2 -3.4479 3.6112 1.8658 H 1 noname 0.0404 28 H3 -2.5751 3.8575 0.3341 H 1 noname 0.0404 29 H4 -4.1635 3.0543 0.3341 H 1 noname 0.0404 30 H5 0.8298 0.7503 2.8856 H 1 noname 0.0580 31 H6 1.1735 -1.0209 3.4414 H 1 noname 0.0580 32 H7 -1.4892 -1.1341 4.8879 H 1 noname 0.0247 33 H8 -0.5323 0.3654 4.8230 H 1 noname 0.0247 34 H9 -2.2251 0.3654 4.2728 H 1 noname 0.0247 35 H10 -3.2900 1.8273 -1.7536 H 1 noname 0.0857 36 H11 1.1159 -1.6052 1.3739 H 1 noname 0.2100 37 H12 -2.1793 -2.5945 -3.1650 H 1 noname 0.0646 38 H13 -1.6143 -4.7101 -1.9101 H 1 noname 0.0646 39 H14 -2.8122 -4.0034 2.5670 H 1 noname 0.0863 40 H15 0.0901 -6.1627 0.1864 H 1 noname 0.0816 41 H16 -0.1703 -7.7107 3.6145 H 1 noname 0.0453 42 H17 -0.7603 -8.5036 2.1342 H 1 noname 0.0453 43 H18 0.8177 -7.6802 2.1342 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 19 22 2 25 21 23 2 26 22 24 1 27 23 24 1 28 24 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 8 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 15 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1