@MOLECULE 134768 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 6.1721 1.5438 -3.0531 O.2 1 noname -0.2904 2 C1 5.0745 1.7738 -2.5010 C.2 1 noname 0.0487 3 N1 4.3727 3.0848 -2.4825 N.3 1 noname -0.0667 4 C2 4.2198 0.7371 -1.7216 C.3 1 noname 0.0787 5 C3 4.2469 3.6511 -1.1121 C.3 1 noname 0.0187 6 C4 3.8793 3.7226 -3.6392 C.3 1 noname -0.0057 7 N2 3.4591 1.2875 -0.5997 N.3 1 noname -0.0842 8 C5 3.4852 2.6795 -0.1635 C.3 1 noname 0.0184 9 C6 2.5292 0.4790 -0.0215 C.2 1 noname 0.0498 10 N3 1.2300 0.8491 -0.2088 N.2 1 noname -0.2414 11 C7 2.8056 -0.7383 0.6596 C.2 1 noname 0.0124 12 C8 0.1979 0.0689 0.1519 C.2 1 noname 0.0592 13 N4 1.7543 -1.5166 1.0110 N.2 1 noname -0.2342 14 C9 0.4608 -1.2020 0.7573 C.2 1 noname 0.0179 15 C10 -1.1104 0.4725 -0.1245 C.2 1 noname 0.0070 16 C11 -0.5461 -2.1387 1.0743 C.2 1 noname -0.0090 17 C12 -2.1881 -0.4292 0.1766 C.2 1 noname -0.0270 18 C13 -1.8556 -1.7186 0.7621 C.2 1 noname -0.0360 19 C14 -3.5655 -0.0607 -0.1036 C.2 1 noname -0.0205 20 C15 -4.6278 -0.9798 0.2003 C.2 1 noname 0.0109 21 C16 -3.9001 1.2220 -0.6852 C.2 1 noname -0.0264 22 C17 -5.9406 -0.5762 -0.0860 C.2 1 noname 0.0438 23 C18 -5.2093 1.6495 -0.9816 C.2 1 noname 0.0022 24 N5 -7.0820 -1.2454 0.1044 N.2 1 noname -0.2007 25 C19 -6.1847 0.6836 -0.6492 C.2 1 noname 0.0272 26 C20 -8.0463 -0.4062 -0.3396 C.2 1 noname 0.1318 27 O2 -7.5141 0.7615 -0.7967 O.3 1 noname -0.3546 28 N6 -9.3563 -0.6877 -0.3307 N.3 1 noname -0.0643 29 H1 3.4597 0.3728 -2.4126 H 1 noname 0.0531 30 H2 4.9170 0.0378 -1.2601 H 1 noname 0.0531 31 H3 5.2665 3.7347 -0.7359 H 1 noname 0.0449 32 H4 3.6310 4.5439 -1.2204 H 1 noname 0.0449 33 H5 3.5698 2.9705 -4.3648 H 1 noname 0.0399 34 H6 3.0248 4.3452 -3.3743 H 1 noname 0.0399 35 H7 4.6620 4.3452 -4.0726 H 1 noname 0.0399 36 H8 4.0378 2.6570 0.7758 H 1 noname 0.0448 37 H9 2.4388 2.9843 -0.1729 H 1 noname 0.0448 38 H10 3.8129 -1.0713 0.9098 H 1 noname 0.0873 39 H11 -1.2844 1.4565 -0.5599 H 1 noname 0.0652 40 H12 -0.3299 -3.1078 1.5238 H 1 noname 0.0646 41 H13 -2.6527 -2.4279 0.9850 H 1 noname 0.0629 42 H14 -4.4419 -1.9606 0.6380 H 1 noname 0.0652 43 H15 -3.0999 1.9241 -0.9194 H 1 noname 0.0630 44 H16 -5.4420 2.6201 -1.4196 H 1 noname 0.0651 45 H17 -10.0338 0.0614 -0.3273 H 1 noname 0.1278 46 H18 -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 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 7 8 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 14 1 17 14 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 18 2 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 2 30 25 27 1 31 26 28 1 32 26 27 1 33 4 29 1 34 4 30 1 35 5 31 1 36 5 32 1 37 6 33 1 38 6 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 11 38 1 43 15 39 1 44 16 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 28 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1