@MOLECULE DB01255 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8573 -1.8841 1.1902 O.2 1 noname -0.2907 2 C1 -3.7410 -1.4454 0.8379 C.2 1 noname 0.0466 3 N1 -2.6473 -2.2069 0.9776 N.3 1 noname -0.0726 4 C2 -3.6290 -0.1033 0.2743 C.3 1 noname 0.0789 5 C3 -1.3883 -1.7120 0.5802 C.3 1 noname 0.0153 6 N2 -4.4420 -0.0141 -0.9375 N.3 1 noname -0.3203 7 C4 -4.1233 0.9221 1.2966 C.3 1 noname -0.0294 8 C5 -0.8032 -2.6185 -0.5046 C.3 1 noname -0.0122 9 C6 -0.4467 -1.6864 1.7859 C.3 1 noname -0.0490 10 C7 -4.0058 2.3286 0.7060 C.3 1 noname -0.0501 11 C8 0.5005 -2.1061 -0.9161 C.2 1 noname -0.0543 12 C9 -4.5001 3.3540 1.7283 C.3 1 noname -0.0408 13 C10 1.6521 -2.5329 -0.2650 C.2 1 noname -0.0568 14 C11 0.5902 -1.1913 -1.9588 C.2 1 noname -0.0568 15 C12 -4.3827 4.7605 1.1377 C.3 1 noname -0.0076 16 C13 2.8933 -2.0451 -0.6568 C.2 1 noname -0.0604 17 C14 1.8314 -0.7035 -2.3505 C.2 1 noname -0.0604 18 N3 -4.8550 5.7403 2.1146 N.3 1 noname -0.3304 19 C15 2.9830 -1.1303 -1.6995 C.2 1 noname -0.0616 20 H1 -2.7687 -3.1289 1.3717 H 1 noname 0.1313 21 H2 -2.5874 0.0638 -0.0002 H 1 noname 0.0559 22 H3 -1.5834 -0.7085 0.2022 H 1 noname 0.0469 23 H4 -5.4492 0.0167 -0.8688 H 1 noname 0.1191 24 H5 -3.9964 0.0167 -1.8434 H 1 noname 0.1191 25 H6 -5.1860 0.7310 1.4453 H 1 noname 0.0287 26 H7 -3.4380 0.8781 2.1431 H 1 noname 0.0287 27 H8 -0.6136 -3.5923 -0.0530 H 1 noname 0.0332 28 H9 -1.4463 -2.5402 -1.3812 H 1 noname 0.0332 29 H10 -0.2125 -2.7078 2.0858 H 1 noname 0.0246 30 H11 0.4730 -1.1666 1.5177 H 1 noname 0.0246 31 H12 -0.9298 -1.1666 2.6132 H 1 noname 0.0246 32 H13 -2.9431 2.5197 0.5573 H 1 noname 0.0268 33 H14 -4.6911 2.3727 -0.1405 H 1 noname 0.0268 34 H15 -5.5629 3.1629 1.8770 H 1 noname 0.0279 35 H16 -3.8148 3.3099 2.5748 H 1 noname 0.0279 36 H17 1.5818 -3.2503 0.5527 H 1 noname 0.0625 37 H18 -0.3128 -0.8566 -2.4693 H 1 noname 0.0625 38 H19 -3.3227 4.9686 0.9922 H 1 noname 0.0425 39 H20 -5.0707 4.8215 0.2945 H 1 noname 0.0425 40 H21 3.7963 -2.3798 -0.1462 H 1 noname 0.0622 41 H22 1.9018 0.0139 -3.1682 H 1 noname 0.0622 42 H23 -4.2303 6.4586 2.4520 H 1 noname 0.1184 43 H24 -5.8061 5.6989 2.4520 H 1 noname 0.1184 44 H25 3.9563 -0.7478 -2.0067 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 1 11 10 12 1 12 11 13 2 13 11 14 1 14 12 15 1 15 13 16 1 16 14 17 2 17 15 18 1 18 16 19 2 19 17 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 19 44 1 @SUBSTRUCTURE 1 noname 1