@MOLECULE 50396309 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 1.2546 0.4802 -1.8543 N.2 1 noname -0.2175 2 C1 0.8416 0.0649 -3.0911 C.2 1 noname 0.0978 3 C2 0.5163 0.1749 -0.7400 C.2 1 noname 0.0895 4 N2 -0.3195 -0.6437 -3.1930 N.2 1 noname -0.2315 5 N3 1.5649 0.3493 -4.1826 N.3 1 noname -0.0770 6 N4 -0.6645 -0.5101 -0.8812 N.2 1 noname -0.2387 7 C3 0.9627 0.5635 0.5619 C.2 1 noname -0.0949 8 C4 -1.0931 -0.9357 -2.1084 C.2 1 noname 0.0700 9 N5 0.3100 0.4457 1.7373 N.3 1 noname -0.0999 10 C5 2.1469 1.2235 0.9317 C.2 1 noname 0.0720 11 C6 -2.3408 -1.6801 -2.2528 C.3 1 noname 0.0698 12 C7 1.0593 0.9991 2.7392 C.2 1 noname 0.0199 13 C8 -0.9104 -0.0999 2.0059 C.2 1 noname -0.0632 14 N6 2.2038 1.4633 2.2512 N.2 1 noname -0.1921 15 N7 3.0869 1.7981 0.1570 N.3 1 noname 0.0261 16 C9 0.7046 1.0521 4.1065 C.2 1 noname 0.0146 17 C10 -1.4057 -0.1331 3.3486 C.2 1 noname -0.0188 18 C11 2.9531 3.1054 -0.2151 C.2 1 noname -0.0431 19 C12 -0.5487 0.4461 4.3583 C.2 1 noname 0.0120 20 C13 -2.7287 -0.7124 3.6224 C.2 1 noname -0.0198 21 N8 3.8856 3.7456 -0.9270 N.3 1 noname -0.0211 22 C14 1.9031 4.0021 -0.0092 C.2 1 noname -0.0076 23 C15 -3.2433 -0.7167 4.9738 C.2 1 noname -0.0116 24 C16 -3.5556 -1.2707 2.5621 C.2 1 noname -0.0116 25 N9 3.4998 4.9619 -1.1614 N.2 1 noname -0.3307 26 C17 2.2885 5.1853 -0.6311 C.2 1 noname 0.0107 27 C18 -4.5321 -1.2559 5.2484 C.2 1 noname 0.0017 28 C19 -4.8406 -1.8042 2.8569 C.2 1 noname 0.0017 29 N10 -5.2369 -1.7591 4.1758 N.2 1 noname -0.2523 30 H1 1.1084 0.4565 -5.0772 H 1 noname 0.1273 31 H2 2.5667 0.4565 -4.1108 H 1 noname 0.1273 32 H3 -2.7386 -1.9174 -1.2661 H 1 noname 0.0312 33 H4 -3.0636 -1.0749 -2.8001 H 1 noname 0.0312 34 H5 -2.1517 -2.6036 -2.8001 H 1 noname 0.0312 35 H6 -1.4775 -0.5008 1.1658 H 1 noname 0.0802 36 H7 3.8838 1.2543 -0.1417 H 1 noname 0.1371 37 H8 1.3258 1.5077 4.8777 H 1 noname 0.0659 38 H9 -0.8752 0.4241 5.3980 H 1 noname 0.0630 39 H10 4.7639 3.3617 -1.2452 H 1 noname 0.1765 40 H11 0.9727 3.8165 0.5274 H 1 noname 0.0670 41 H12 -2.6532 -0.3091 5.7946 H 1 noname 0.0645 42 H13 -3.2065 -1.2896 1.5296 H 1 noname 0.0645 43 H14 1.7374 6.1237 -0.6922 H 1 noname 0.0857 44 H15 -4.9655 -1.2826 6.2481 H 1 noname 0.0839 45 H16 -5.4977 -2.2319 2.0997 H 1 noname 0.0839 @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 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 12 14 2 18 13 17 2 19 15 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 18 21 1 24 18 22 2 25 20 23 2 26 20 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 26 2 32 27 29 2 33 28 29 1 34 5 30 1 35 5 31 1 36 11 32 1 37 11 33 1 38 11 34 1 39 13 35 1 40 15 36 1 41 16 37 1 42 19 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 24 42 1 47 26 43 1 48 27 44 1 49 28 45 1 @SUBSTRUCTURE 1 noname 1