@MOLECULE 125389 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.5983 -0.7810 7.7901 O.3 1 noname -0.2487 2 C1 3.4579 0.0879 6.7665 C.2 1 noname 0.0326 3 C2 3.2541 -0.1371 9.0081 C.3 1 noname 0.0440 4 N1 4.5313 0.8700 6.3945 N.2 1 noname -0.2277 5 C3 2.2067 0.1758 6.0964 C.2 1 noname 0.0028 6 C4 4.4793 1.7859 5.3593 C.2 1 noname 0.0077 7 C5 2.1636 1.1191 5.0351 C.2 1 noname -0.0265 8 C6 3.2578 1.9394 4.6304 C.2 1 noname -0.0101 9 N2 3.2550 2.8594 3.6118 N.3 1 noname 0.0131 10 C7 2.5635 3.4896 2.5978 C.2 1 noname 0.0633 11 N3 3.5161 4.3428 2.1047 N.2 1 noname -0.2456 12 C8 1.2289 3.4659 2.0141 C.2 1 noname 0.0130 13 C9 3.3031 5.2255 1.0942 C.2 1 noname 0.0174 14 C10 0.0532 2.7075 2.3130 C.2 1 noname 0.0827 15 C11 1.0438 4.3848 0.9354 C.2 1 noname 0.0031 16 C12 2.0318 5.2566 0.4919 C.2 1 noname -0.0294 17 N4 -1.1221 2.8717 1.5947 N.2 1 noname -0.2172 18 N5 0.0309 1.7897 3.3177 N.2 1 noname -0.2386 19 C13 1.7484 6.1413 -0.6239 C.3 1 noname 0.0252 20 C14 -2.2520 2.1661 1.8568 C.2 1 noname 0.0964 21 C15 -1.0833 1.0619 3.6113 C.2 1 noname 0.0686 22 N6 2.0101 5.3821 -1.9022 N.3 1 noname -0.2937 23 N7 -2.2112 1.2631 2.8725 N.2 1 noname -0.2274 24 N8 -3.3683 2.3530 1.1395 N.3 1 noname -0.0771 25 C16 -1.0692 0.0852 4.6965 C.3 1 noname 0.0696 26 C17 1.9557 6.3130 -3.0352 C.3 1 noname 0.0261 27 C18 3.4549 5.1677 -2.1529 C.3 1 noname 0.0261 28 C19 3.4421 6.1239 -3.3404 C.3 1 noname 0.0795 29 O2 4.1491 7.3081 -3.0023 O.3 1 noname -0.3903 30 H1 3.0393 -0.8883 9.7681 H 1 noname 0.0535 31 H2 4.0858 0.4856 9.3375 H 1 noname 0.0535 32 H3 2.3729 0.4856 8.8534 H 1 noname 0.0535 33 H4 1.3465 -0.4331 6.3748 H 1 noname 0.0667 34 H5 5.3711 2.3674 5.1257 H 1 noname 0.0857 35 H6 1.2237 1.2207 4.4925 H 1 noname 0.0641 36 H7 4.1858 3.2513 3.6055 H 1 noname 0.1358 37 H8 4.1164 5.8800 0.7806 H 1 noname 0.0843 38 H9 0.0860 4.4233 0.4166 H 1 noname 0.0635 39 H10 0.6814 6.3599 -0.5804 H 1 noname 0.0481 40 H11 2.4738 6.9528 -0.5656 H 1 noname 0.0481 41 H12 -3.6446 3.2861 0.8692 H 1 noname 0.1273 42 H13 -3.9335 1.5607 0.8692 H 1 noname 0.1273 43 H14 -1.0746 -0.9217 4.2791 H 1 noname 0.0312 44 H15 -0.1714 0.2241 5.2987 H 1 noname 0.0312 45 H16 -1.9512 0.2241 5.3217 H 1 noname 0.0312 46 H17 1.3415 5.8908 -3.8307 H 1 noname 0.0458 47 H18 1.7611 7.3229 -2.6742 H 1 noname 0.0458 48 H19 4.0414 5.5811 -1.3324 H 1 noname 0.0458 49 H20 3.6282 4.1441 -2.4851 H 1 noname 0.0458 50 H21 3.8541 5.8998 -4.3244 H 1 noname 0.0627 51 H22 4.1979 7.3898 -2.0470 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 13 37 1 41 15 38 1 42 19 39 1 43 19 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1