@MOLECULE 111693 56 59 1 SMALL USER_CHARGES @ATOM 1 N1 2.6805 3.7439 1.1224 N.2 1 noname -0.2414 2 C1 2.0503 2.6208 1.6169 C.2 1 noname 0.0559 3 C2 2.2298 5.0145 1.3245 C.2 1 noname 0.0406 4 N2 2.6405 1.3823 1.3993 N.3 1 noname -0.0900 5 C3 0.8448 2.7814 2.3733 C.2 1 noname 0.0211 6 N3 1.0932 5.1591 2.0621 N.2 1 noname -0.2628 7 C4 4.0573 1.2663 1.6344 C.3 1 noname 0.0051 8 C5 1.9458 0.1873 0.9337 C.3 1 noname 0.0051 9 C6 0.1848 1.7694 2.8662 C.1 1 noname -0.0116 10 C7 0.3954 4.1076 2.5866 C.2 1 noname 0.0305 11 C8 4.2890 0.2808 2.8111 C.3 1 noname -0.0341 12 C9 2.2085 -1.0764 1.8182 C.3 1 noname -0.0341 13 C10 -0.3987 0.8244 3.2921 C.1 1 noname -0.0264 14 C11 -0.8139 4.3513 3.3675 C.3 1 noname 0.0410 15 C12 3.5436 -1.0856 2.6452 C.3 1 noname -0.0248 16 C13 -1.0229 -0.1858 3.7615 C.2 1 noname -0.0258 17 C14 3.0545 -1.4617 4.0843 C.3 1 noname -0.0346 18 C15 4.5645 -2.0582 1.9581 C.3 1 noname -0.0346 19 C16 -0.3747 -1.0504 4.6884 C.2 1 noname 0.0130 20 C17 -2.3724 -0.4339 3.3552 C.2 1 noname -0.0243 21 C18 3.9606 -2.4718 4.8361 C.3 1 noname -0.0016 22 C19 4.4944 -3.5114 2.4976 C.3 1 noname -0.0016 23 N4 -1.0913 -2.1229 5.1681 N.2 1 noname -0.2633 24 C20 -3.0937 -1.5544 3.8705 C.2 1 noname -0.0315 25 N5 4.4640 -3.6027 3.9923 N.3 1 noname -0.3062 26 C21 -2.4020 -2.3909 4.7933 C.2 1 noname 0.0173 27 C22 3.7990 -4.8420 4.3914 C.3 1 noname -0.0133 28 N6 -3.0279 -3.4572 5.3100 N.3 1 noname -0.1209 29 H1 2.7553 5.8770 0.9144 H 1 noname 0.1062 30 H2 4.4698 0.8190 0.7300 H 1 noname 0.0435 31 H3 4.3849 2.2566 1.9508 H 1 noname 0.0435 32 H4 0.8878 0.4321 1.0278 H 1 noname 0.0435 33 H5 2.3737 -0.0123 -0.0487 H 1 noname 0.0435 34 H6 5.3534 0.0467 2.7944 H 1 noname 0.0285 35 H7 3.8497 0.7587 3.6867 H 1 noname 0.0285 36 H8 1.4098 -1.0770 2.5599 H 1 noname 0.0285 37 H9 2.2994 -1.9038 1.1145 H 1 noname 0.0285 38 H10 -0.5761 4.3034 4.4301 H 1 noname 0.0296 39 H11 -1.2084 5.3387 3.1276 H 1 noname 0.0296 40 H12 -1.5601 3.5939 3.1276 H 1 noname 0.0296 41 H13 3.1029 -0.5404 4.6648 H 1 noname 0.0285 42 H14 2.1006 -1.9717 3.9500 H 1 noname 0.0285 43 H15 4.2678 -2.1176 0.9110 H 1 noname 0.0285 44 H16 5.5564 -1.6924 2.2236 H 1 noname 0.0285 45 H17 0.6505 -0.8943 5.0244 H 1 noname 0.0853 46 H18 -2.8560 0.2376 2.6457 H 1 noname 0.0637 47 H19 4.8537 -1.9216 5.1326 H 1 noname 0.0430 48 H20 3.3337 -2.9421 5.5936 H 1 noname 0.0430 49 H21 3.5385 -3.9183 2.1679 H 1 noname 0.0430 50 H22 5.4245 -3.9967 2.2016 H 1 noname 0.0430 51 H23 -4.1220 -1.7611 3.5740 H 1 noname 0.0656 52 H24 3.7664 -4.9028 5.4793 H 1 noname 0.0394 53 H25 2.7832 -4.8528 3.9963 H 1 noname 0.0394 54 H26 4.3516 -5.6944 3.9963 H 1 noname 0.0394 55 H27 -4.0181 -3.4162 5.5047 H 1 noname 0.1257 56 H28 -2.5094 -4.3018 5.5047 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 15 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 25 1 28 23 26 2 29 24 26 1 30 25 27 1 31 26 28 1 32 3 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 24 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 @SUBSTRUCTURE 1 noname 1