@MOLECULE 125407 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.4859 -6.6439 -0.3124 O.3 1 noname -0.2487 2 C1 3.4453 -5.3098 -0.5147 C.2 1 noname 0.0326 3 C2 2.3227 -7.0514 0.3927 C.3 1 noname 0.0440 4 N1 3.9998 -4.4634 0.4343 N.2 1 noname -0.2277 5 C3 2.8413 -4.8097 -1.6835 C.2 1 noname 0.0028 6 C4 4.0021 -3.0749 0.3066 C.2 1 noname 0.0077 7 C5 2.8699 -3.3993 -1.7645 C.2 1 noname -0.0265 8 C6 3.4095 -2.4736 -0.8508 C.2 1 noname -0.0101 9 N2 3.3329 -1.1089 -1.1227 N.3 1 noname 0.0134 10 C7 2.8859 -0.1274 -2.0458 C.2 1 noname 0.0667 11 N3 3.2684 1.0561 -1.4483 N.2 1 noname -0.2432 12 C8 2.1939 -0.0502 -3.3380 C.2 1 noname 0.0156 13 C9 3.0602 2.3067 -1.9537 C.2 1 noname 0.0260 14 C10 1.6371 -1.0442 -4.2770 C.2 1 noname 0.0828 15 C11 2.0001 1.2759 -3.8237 C.2 1 noname 0.0118 16 C12 2.3991 2.4971 -3.1991 C.2 1 noname -0.0209 17 N4 0.9920 -0.8395 -5.4942 N.2 1 noname -0.2170 18 N5 1.7530 -2.3502 -3.9378 N.2 1 noname -0.2384 19 C13 2.1394 3.8174 -3.8067 C.2 1 noname 0.0169 20 C14 0.5171 -1.8778 -6.2772 C.2 1 noname 0.0964 21 C15 1.3169 -3.4236 -4.6454 C.2 1 noname 0.0687 22 C16 1.4637 3.9406 -5.0729 C.2 1 noname 0.0483 23 C17 2.5447 5.0478 -3.1712 C.2 1 noname 0.0078 24 N6 0.6957 -3.1544 -5.8242 N.2 1 noname -0.2273 25 N7 -0.0986 -1.6382 -7.4430 N.3 1 noname -0.0771 26 C18 1.5045 -4.7903 -4.1672 C.3 1 noname 0.0696 27 N8 1.2542 5.1930 -5.5809 N.2 1 noname -0.1777 28 C19 2.3057 6.3254 -3.7364 C.2 1 noname 0.0408 29 N9 1.6538 6.2843 -4.9426 N.2 1 noname -0.1837 30 H1 2.5067 -6.9870 1.4652 H 1 noname 0.0535 31 H2 1.4900 -6.4001 0.1272 H 1 noname 0.0535 32 H3 2.0785 -8.0800 0.1272 H 1 noname 0.0535 33 H4 2.3974 -5.4485 -2.4470 H 1 noname 0.0667 34 H5 4.4568 -2.4731 1.0935 H 1 noname 0.0857 35 H6 2.4130 -2.9658 -2.6540 H 1 noname 0.0641 36 H7 3.7774 -0.6490 -0.3411 H 1 noname 0.1358 37 H8 3.4205 3.1502 -1.3648 H 1 noname 0.0846 38 H9 1.4886 1.3666 -4.7819 H 1 noname 0.0638 39 H10 1.1102 3.0846 -5.6477 H 1 noname 0.0865 40 H11 3.0598 5.0101 -2.2113 H 1 noname 0.0646 41 H12 -1.1041 -1.5480 -7.4739 H 1 noname 0.1273 42 H13 0.4428 -1.5480 -8.2909 H 1 noname 0.1273 43 H14 1.5054 -4.7969 -3.0772 H 1 noname 0.0312 44 H15 0.6924 -5.4182 -4.5336 H 1 noname 0.0312 45 H16 2.4558 -5.1761 -4.5336 H 1 noname 0.0312 46 H17 2.6011 7.2690 -3.2777 H 1 noname 0.0859 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 27 29 2 32 28 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 13 37 1 41 15 38 1 42 22 39 1 43 23 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1