@MOLECULE 125258 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 6.1721 1.5438 -3.0531 O.2 1 noname -0.2917 2 C1 5.0745 1.7738 -2.5010 C.2 1 noname 0.0449 3 N1 4.3727 3.0848 -2.4825 N.3 1 noname -0.0748 4 C2 4.2198 0.7371 -1.7216 C.3 1 noname 0.0784 5 C3 4.2469 3.6511 -1.1121 C.3 1 noname 0.0160 6 N2 3.4591 1.2875 -0.5997 N.3 1 noname -0.0842 7 C4 3.4852 2.6795 -0.1635 C.3 1 noname 0.0181 8 C5 2.5292 0.4790 -0.0215 C.2 1 noname 0.0498 9 N3 1.2300 0.8491 -0.2088 N.2 1 noname -0.2414 10 C6 2.8056 -0.7383 0.6596 C.2 1 noname 0.0124 11 C7 0.1979 0.0689 0.1519 C.2 1 noname 0.0592 12 N4 1.7543 -1.5166 1.0110 N.2 1 noname -0.2342 13 C8 0.4608 -1.2020 0.7573 C.2 1 noname 0.0179 14 C9 -1.1104 0.4725 -0.1245 C.2 1 noname 0.0070 15 C10 -0.5461 -2.1387 1.0743 C.2 1 noname -0.0090 16 C11 -2.1881 -0.4292 0.1766 C.2 1 noname -0.0270 17 C12 -1.8556 -1.7186 0.7621 C.2 1 noname -0.0360 18 C13 -3.5655 -0.0607 -0.1036 C.2 1 noname -0.0205 19 C14 -4.6278 -0.9798 0.2003 C.2 1 noname 0.0109 20 C15 -3.9001 1.2220 -0.6852 C.2 1 noname -0.0264 21 C16 -5.9406 -0.5762 -0.0860 C.2 1 noname 0.0438 22 C17 -5.2093 1.6495 -0.9816 C.2 1 noname 0.0022 23 N5 -7.0820 -1.2454 0.1044 N.2 1 noname -0.2007 24 C18 -6.1847 0.6836 -0.6492 C.2 1 noname 0.0272 25 C19 -8.0463 -0.4062 -0.3396 C.2 1 noname 0.1318 26 O2 -7.5141 0.7615 -0.7967 O.3 1 noname -0.3546 27 N6 -9.3563 -0.6877 -0.3307 N.3 1 noname -0.0643 28 H1 4.0195 3.5413 -3.3113 H 1 noname 0.1310 29 H2 3.4597 0.3728 -2.4126 H 1 noname 0.0531 30 H3 4.9170 0.0378 -1.2601 H 1 noname 0.0531 31 H4 5.2665 3.7347 -0.7359 H 1 noname 0.0446 32 H5 3.6310 4.5439 -1.2204 H 1 noname 0.0446 33 H6 4.0378 2.6570 0.7758 H 1 noname 0.0448 34 H7 2.4388 2.9843 -0.1729 H 1 noname 0.0448 35 H8 3.8129 -1.0713 0.9098 H 1 noname 0.0873 36 H9 -1.2844 1.4565 -0.5599 H 1 noname 0.0652 37 H10 -0.3299 -3.1078 1.5238 H 1 noname 0.0646 38 H11 -2.6527 -2.4279 0.9850 H 1 noname 0.0629 39 H12 -4.4419 -1.9606 0.6380 H 1 noname 0.0652 40 H13 -3.0999 1.9241 -0.9194 H 1 noname 0.0630 41 H14 -5.4420 2.6201 -1.4196 H 1 noname 0.0651 42 H15 -10.0338 0.0614 -0.3273 H 1 noname 0.1278 43 H16 -9.6663 -1.6489 -0.3273 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 13 1 16 13 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 17 2 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 24 26 1 30 25 27 1 31 25 26 1 32 3 28 1 33 4 29 1 34 4 30 1 35 5 31 1 36 5 32 1 37 7 33 1 38 7 34 1 39 10 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 19 39 1 44 20 40 1 45 22 41 1 46 27 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1