@MOLECULE 111669 46 48 1 SMALL USER_CHARGES @ATOM 1 N1 1.0059 -1.3527 0.3682 N.2 1 noname -0.2403 2 C1 1.0374 -0.4775 1.4235 C.2 1 noname 0.0564 3 C2 0.0752 -1.2685 -0.6193 C.2 1 noname 0.0410 4 N2 2.1094 -0.5929 2.2559 N.3 1 noname -0.0883 5 C3 0.0559 0.5519 1.5652 C.2 1 noname 0.0229 6 N3 -0.8473 -0.2686 -0.5123 N.2 1 noname -0.2610 7 C4 2.0408 -1.3467 3.4926 C.3 1 noname 0.0174 8 C5 3.3557 -0.0752 1.7488 C.3 1 noname 0.0174 9 C6 0.0377 1.3850 2.5705 C.1 1 noname -0.0112 10 C7 -0.8985 0.6255 0.5220 C.2 1 noname 0.0319 11 C8 3.3289 -2.1916 3.7773 C.3 1 noname 0.0112 12 C9 4.3408 -1.2659 1.5576 C.3 1 noname 0.0112 13 C10 0.0335 2.1315 3.4985 C.1 1 noname -0.0264 14 C11 -1.9350 1.6533 0.5500 C.3 1 noname 0.0469 15 N4 4.2919 -2.3124 2.6312 N.3 1 noname -0.3037 16 C12 0.0312 2.9293 4.4952 C.2 1 noname -0.0258 17 C13 -1.4309 2.9058 -0.1697 C.3 1 noname -0.0597 18 C14 5.6395 -2.5426 3.1492 C.3 1 noname -0.0132 19 C15 0.8740 2.6658 5.6135 C.2 1 noname 0.0130 20 C16 -0.8190 4.0812 4.4777 C.2 1 noname -0.0243 21 N5 0.8341 3.5576 6.6628 N.2 1 noname -0.2633 22 C17 -0.8390 4.9889 5.5812 C.2 1 noname -0.0315 23 C18 0.0208 4.6834 6.6761 C.2 1 noname 0.0173 24 N6 0.0449 5.4986 7.7394 N.3 1 noname -0.1209 25 H1 0.0688 -1.9680 -1.4553 H 1 noname 0.1062 26 H2 1.9711 -0.5869 4.2710 H 1 noname 0.0448 27 H3 1.2195 -2.0468 3.3394 H 1 noname 0.0448 28 H4 3.1253 0.3390 0.7672 H 1 noname 0.0448 29 H5 3.7481 0.5706 2.5343 H 1 noname 0.0448 30 H6 3.8833 -1.6541 4.5466 H 1 noname 0.0443 31 H7 2.9912 -3.2116 3.9612 H 1 noname 0.0443 32 H8 4.0245 -1.7818 0.6510 H 1 noname 0.0443 33 H9 5.3445 -0.8458 1.6236 H 1 noname 0.0443 34 H10 -2.7684 1.2544 -0.0283 H 1 noname 0.0329 35 H11 -2.0739 1.9105 1.6001 H 1 noname 0.0329 36 H12 -1.1306 3.6517 0.5662 H 1 noname 0.0234 37 H13 -0.5758 2.6467 -0.7941 H 1 noname 0.0234 38 H14 -2.2270 3.3114 -0.7941 H 1 noname 0.0234 39 H15 5.6155 -2.5385 4.2389 H 1 noname 0.0394 40 H16 6.0040 -3.5078 2.7974 H 1 noname 0.0394 41 H17 6.3037 -1.7532 2.7974 H 1 noname 0.0394 42 H18 1.5350 1.8007 5.6652 H 1 noname 0.0853 43 H19 -1.4580 4.2691 3.6149 H 1 noname 0.0637 44 H20 -1.4788 5.8713 5.5874 H 1 noname 0.0656 45 H21 0.9285 5.8058 8.1202 H 1 noname 0.1257 46 H22 -0.8204 5.8058 8.1600 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 3 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 14 34 1 37 14 35 1 38 17 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 22 44 1 47 24 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1