@MOLECULE 111691 48 51 1 SMALL USER_CHARGES @ATOM 1 N1 -1.1672 -1.8672 2.9506 N.2 1 noname -0.2397 2 C1 -1.3363 -2.7689 1.9272 C.2 1 noname 0.0567 3 C2 0.0566 -1.4210 3.3549 C.2 1 noname 0.0411 4 N2 -2.6205 -3.1609 1.6197 N.3 1 noname -0.0839 5 C3 -0.1942 -3.2697 1.2219 C.2 1 noname 0.0235 6 N3 1.1437 -1.9106 2.6926 N.2 1 noname -0.2605 7 C4 -3.1578 -2.8165 0.3052 C.3 1 noname 0.0609 8 C5 -3.4180 -3.7853 2.6722 C.3 1 noname 0.0212 9 C6 -0.2911 -4.1150 0.2342 C.1 1 noname -0.0111 10 C7 1.0688 -2.8022 1.6581 C.2 1 noname 0.0320 11 C8 -4.5418 -3.3189 0.1089 C.2 1 noname -0.0465 12 C9 -4.5412 -4.7305 2.1436 C.3 1 noname -0.0453 13 C10 -0.4081 -4.8816 -0.6687 C.1 1 noname -0.0264 14 C11 2.2880 -3.2704 1.0055 C.3 1 noname 0.0469 15 N4 -5.4002 -2.9565 -0.8523 N.2 1 noname -0.2370 16 N5 -5.1590 -4.1314 0.9912 N.3 1 noname -0.0399 17 C12 -0.5332 -5.7035 -1.6355 C.2 1 noname -0.0258 18 C13 2.6325 -2.3401 -0.1593 C.3 1 noname -0.0597 19 C14 -6.5900 -3.5066 -0.5499 C.2 1 noname 0.0038 20 C15 -6.4451 -4.2477 0.6234 C.2 1 noname -0.0664 21 C16 -1.8292 -6.0041 -2.1456 C.2 1 noname 0.0130 22 C17 0.6310 -6.3158 -2.1977 C.2 1 noname -0.0243 23 C18 -7.4869 -5.0013 1.3151 C.3 1 noname 0.0170 24 N6 -1.9092 -6.8986 -3.1902 N.2 1 noname -0.2633 25 C19 0.5173 -7.2400 -3.2808 C.2 1 noname -0.0315 26 C20 -0.7996 -7.5086 -3.7566 C.2 1 noname 0.0173 27 N7 -0.9687 -8.3675 -4.7711 N.3 1 noname -0.1209 28 H1 0.1611 -0.7054 4.1704 H 1 noname 0.1062 29 H2 -3.2186 -1.7284 0.2846 H 1 noname 0.0516 30 H3 -2.5336 -3.3413 -0.4180 H 1 noname 0.0516 31 H4 -2.7091 -4.4066 3.2196 H 1 noname 0.0451 32 H5 -3.9111 -2.9515 3.1720 H 1 noname 0.0451 33 H6 -4.0734 -5.6450 1.7792 H 1 noname 0.0486 34 H7 -5.3256 -4.7830 2.8986 H 1 noname 0.0486 35 H8 3.0806 -3.1759 1.7478 H 1 noname 0.0329 36 H9 2.0474 -4.2474 0.5864 H 1 noname 0.0329 37 H10 2.8915 -2.9350 -1.0351 H 1 noname 0.0234 38 H11 1.7722 -1.7112 -0.3887 H 1 noname 0.0234 39 H12 3.4791 -1.7112 0.1161 H 1 noname 0.0234 40 H13 -7.4964 -3.3768 -1.1413 H 1 noname 0.0856 41 H14 -2.7401 -5.5591 -1.7451 H 1 noname 0.0853 42 H15 1.6155 -6.0756 -1.7964 H 1 noname 0.0637 43 H16 -7.3517 -4.9034 2.3923 H 1 noname 0.0293 44 H17 -8.4650 -4.6104 1.0347 H 1 noname 0.0293 45 H18 -7.4218 -6.0526 1.0347 H 1 noname 0.0293 46 H19 1.3923 -7.7168 -3.7225 H 1 noname 0.0656 47 H20 -1.8953 -8.6912 -5.0096 H 1 noname 0.1257 48 H21 -0.1697 -8.6912 -5.2973 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 2 16 11 16 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 2 23 17 22 1 24 19 20 2 25 20 23 1 26 21 24 1 27 22 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 25 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1