@MOLECULE 172207 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 1.5278 2.4259 0.0002 N.2 1 noname -0.2703 2 C1 0.1922 2.7714 0.0000 C.2 1 noname -0.0008 3 C2 2.0643 1.1603 0.0000 C.2 1 noname -0.0008 4 C3 -0.7438 1.6854 -0.0003 C.2 1 noname -0.0306 5 C4 -0.2436 4.1648 0.0002 C.3 1 noname 0.0316 6 C5 1.1413 0.0902 -0.0003 C.2 1 noname -0.0306 7 C6 3.5068 0.9344 0.0002 C.3 1 noname 0.0316 8 C7 -0.2908 0.3068 -0.0005 C.2 1 noname -0.0266 9 C8 -1.2301 -0.8548 -0.0008 C.2 1 noname -0.0054 10 C9 -0.8276 -2.2660 0.0000 C.2 1 noname 0.0133 11 C10 -2.6609 -0.6070 -0.0011 C.2 1 noname -0.0216 12 C11 0.4000 -2.6956 0.0013 C.1 1 noname -0.0195 13 C12 -1.7669 -3.3323 -0.0013 C.2 1 noname 0.0215 14 C13 -3.5648 -1.6952 -0.0013 C.2 1 noname -0.0094 15 C14 1.5715 -2.9359 -0.0031 C.1 1 noname -0.0287 16 N2 -3.0876 -2.9823 -0.0016 N.2 1 noname -0.2595 17 C15 -1.3427 -4.7294 -0.0023 C.3 1 noname 0.0440 18 C16 2.8553 -3.0569 -0.0160 C.2 1 noname -0.0258 19 C17 -1.8840 -5.4258 -1.2524 C.3 1 noname -0.0597 20 C18 3.5528 -3.1535 -1.2502 C.2 1 noname 0.0129 21 C19 3.5854 -3.1620 1.2102 C.2 1 noname -0.0244 22 N3 4.9023 -3.4171 -1.1976 N.2 1 noname -0.2633 23 C20 4.9852 -3.4343 1.2414 C.2 1 noname -0.0315 24 C21 5.6146 -3.5701 -0.0227 C.2 1 noname 0.0172 25 N4 6.9234 -3.8518 -0.0790 N.3 1 noname -0.1209 26 H1 -1.8104 1.9101 -0.0004 H 1 noname 0.0648 27 H2 -0.3521 4.5114 1.0279 H 1 noname 0.0295 28 H3 0.4973 4.7773 -0.5136 H 1 noname 0.0295 29 H4 -1.2015 4.2459 -0.5136 H 1 noname 0.0295 30 H5 1.5423 -0.9234 -0.0004 H 1 noname 0.0648 31 H6 3.8656 0.8782 1.0279 H 1 noname 0.0295 32 H7 3.7281 -0.0011 -0.5136 H 1 noname 0.0295 33 H8 4.0035 1.7574 -0.5136 H 1 noname 0.0295 34 H9 -3.0608 0.4070 -0.0010 H 1 noname 0.0645 35 H10 -4.6436 -1.5398 -0.0013 H 1 noname 0.0839 36 H11 -0.2555 -4.7125 -0.0796 H 1 noname 0.0329 37 H12 -1.8204 -5.1883 0.8632 H 1 noname 0.0329 38 H13 -1.8267 -6.5062 -1.1200 H 1 noname 0.0234 39 H14 -2.9222 -5.1337 -1.4102 H 1 noname 0.0234 40 H15 -1.2889 -5.1337 -2.1176 H 1 noname 0.0234 41 H16 3.0634 -3.0282 -2.2161 H 1 noname 0.0853 42 H17 3.0565 -3.0300 2.1541 H 1 noname 0.0637 43 H18 5.5401 -3.5326 2.1744 H 1 noname 0.0656 44 H19 7.2326 -4.8131 -0.1002 H 1 noname 0.1257 45 H20 7.6008 -3.1029 -0.1002 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 3 7 1 7 4 8 2 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 12 15 3 16 13 16 2 17 13 17 1 18 14 16 1 19 15 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 7 33 1 36 11 34 1 37 14 35 1 38 17 36 1 39 17 37 1 40 19 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 23 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1