@MOLECULE 127357 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 7.1980 2.6654 -1.1613 O.2 1 noname -0.2494 2 C1 6.1449 1.9932 -1.1209 C.2 1 noname 0.1356 3 N1 5.5151 1.4902 -2.2261 N.3 1 noname -0.0933 4 N2 5.4961 1.6783 0.0147 N.3 1 noname -0.1068 5 C2 5.9427 1.6449 -3.5744 C.2 1 noname -0.0155 6 C3 4.4479 0.8023 -1.7100 C.2 1 noname 0.0674 7 C4 4.4058 0.9788 -0.3307 C.2 1 noname 0.0556 8 C5 7.3412 1.5718 -3.9593 C.2 1 noname -0.0238 9 C6 4.9690 1.7969 -4.6338 C.2 1 noname -0.0238 10 C7 3.4833 -0.0681 -2.2707 C.2 1 noname 0.0575 11 C8 3.3523 0.4877 0.4700 C.2 1 noname 0.0377 12 C9 7.7380 1.5675 -5.3326 C.2 1 noname -0.0413 13 C10 5.3427 1.8036 -6.0130 C.2 1 noname -0.0413 14 N3 3.6442 -0.6009 -3.4837 N.2 1 noname -0.2116 15 C11 2.3753 -0.5192 -1.4908 C.2 1 noname 0.0316 16 N4 2.3652 -0.2096 -0.1686 N.2 1 noname -0.2277 17 C12 6.7263 1.6770 -6.3353 C.2 1 noname -0.0393 18 C13 2.8133 -1.5047 -4.0685 C.2 1 noname 0.0276 19 C14 1.3784 -1.3354 -2.0996 C.2 1 noname 0.0061 20 C15 7.1228 1.6585 -7.7402 C.3 1 noname 0.0766 21 C16 3.3540 -1.9581 -5.2858 C.2 1 noname 0.0215 22 C17 1.5902 -1.8358 -3.4184 C.2 1 noname 0.0024 23 C18 7.1251 0.3745 -8.1945 C.1 1 noname 0.0683 24 C19 6.1329 2.4880 -8.5605 C.3 1 noname -0.0426 25 C20 8.5258 2.2521 -7.8820 C.3 1 noname -0.0426 26 C21 4.7075 -2.2459 -5.4917 C.2 1 noname 0.0345 27 C22 2.7670 -2.0778 -6.5344 C.2 1 noname -0.0506 28 N5 7.1270 -0.7077 -8.5774 N.1 1 noname -0.1923 29 N6 4.8870 -2.5038 -6.7944 N.2 1 noname -0.2916 30 N7 3.7475 -2.4072 -7.3921 N.3 1 noname -0.0118 31 C23 3.5552 -2.6205 -8.7726 C.3 1 noname -0.0358 32 H1 5.7762 1.9222 0.9540 H 1 noname 0.1386 33 H2 8.1161 1.5186 -3.1946 H 1 noname 0.0639 34 H3 3.9143 1.9106 -4.3835 H 1 noname 0.0639 35 H4 3.3026 0.6422 1.5478 H 1 noname 0.0857 36 H5 8.7889 1.4826 -5.6092 H 1 noname 0.0626 37 H6 4.5928 1.9026 -6.7978 H 1 noname 0.0626 38 H7 0.4615 -1.5749 -1.5610 H 1 noname 0.0646 39 H8 0.8403 -2.4523 -3.9142 H 1 noname 0.0646 40 H9 5.4754 3.0388 -7.8878 H 1 noname 0.0250 41 H10 6.6805 3.1902 -9.1891 H 1 noname 0.0250 42 H11 5.5374 1.8258 -9.1891 H 1 noname 0.0250 43 H12 8.9467 2.4302 -6.8924 H 1 noname 0.0250 44 H13 9.1620 1.5549 -8.4273 H 1 noname 0.0250 45 H14 8.4684 3.1942 -8.4273 H 1 noname 0.0250 46 H15 5.5038 -2.2663 -4.7477 H 1 noname 0.0863 47 H16 1.7182 -1.9374 -6.7961 H 1 noname 0.0816 48 H17 3.5271 -3.6914 -8.9743 H 1 noname 0.0453 49 H18 2.6135 -2.1676 -9.0826 H 1 noname 0.0453 50 H19 4.3764 -2.1676 -9.3281 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 2 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 2 21 15 16 1 22 17 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 20 24 1 28 20 25 1 29 21 26 1 30 21 27 2 31 23 28 3 32 26 29 2 33 27 30 1 34 29 30 1 35 30 31 1 36 4 32 1 37 8 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 13 37 1 42 19 38 1 43 22 39 1 44 24 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 27 47 1 52 31 48 1 53 31 49 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1