@MOLECULE 178315 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4358 -1.1282 2.2529 O.2 1 noname -0.2883 2 C1 -1.2312 -0.9155 1.0382 C.2 1 noname 0.0383 3 N1 -1.8333 -1.6626 -0.0762 N.3 1 noname -0.0608 4 C2 -0.3446 0.1277 0.4842 C.2 1 noname 0.0414 5 C3 -0.9906 -2.8068 -0.4875 C.3 1 noname 0.0353 6 C4 -3.0635 -1.3291 -0.6791 C.3 1 noname 0.0034 7 C5 0.8619 -0.3237 -0.1169 C.2 1 noname 0.1074 8 C6 -0.6725 1.5291 0.5052 C.2 1 noname 0.0737 9 C7 0.3501 -2.4080 -1.1662 C.3 1 noname 0.0843 10 C8 -2.8175 -0.3613 -1.8383 C.3 1 noname -0.0519 11 O2 1.2223 -1.6552 -0.2908 O.3 1 noname -0.2253 12 N2 1.7614 0.6004 -0.5552 N.2 1 noname -0.2076 13 N3 0.3026 2.3159 0.0151 N.2 1 noname -0.2363 14 C9 -1.8735 2.2547 0.9604 C.2 1 noname -0.0365 15 C10 1.0734 -3.6679 -1.6463 C.3 1 noname -0.0342 16 C11 -0.0081 -1.4801 -2.3288 C.3 1 noname -0.0342 17 C12 1.5057 1.9323 -0.4737 C.2 1 noname 0.1039 18 C13 -1.9528 3.7033 0.9343 C.2 1 noname -0.0058 19 C14 -3.0270 1.5364 1.4459 C.2 1 noname -0.0166 20 N4 2.3751 2.9153 -0.8351 N.3 1 noname -0.0531 21 C15 -3.1174 4.4046 1.3847 C.2 1 noname -0.0040 22 C16 -4.2020 2.1884 1.9057 C.2 1 noname -0.0176 23 C17 2.9804 2.9450 -2.1485 C.3 1 noname 0.0296 24 C18 2.5630 4.0361 0.0638 C.3 1 noname 0.0296 25 C19 -4.2139 3.6194 1.8650 C.2 1 noname 0.0261 26 C20 -3.1838 5.8627 1.3553 C.3 1 noname 0.0708 27 C21 3.0305 4.3874 -2.7796 C.3 1 noname 0.0600 28 C22 1.9908 5.3154 -0.6298 C.3 1 noname 0.0600 29 O3 -5.3173 4.2624 2.3026 O.3 1 noname -0.2732 30 O4 -4.2637 6.2708 0.5285 O.3 1 noname -0.3914 31 O5 2.2868 5.4288 -2.0610 O.3 1 noname -0.3786 32 C23 -5.1911 4.5272 3.6920 C.3 1 noname 0.0423 33 H1 -0.7316 -3.3093 0.4445 H 1 noname 0.0465 34 H2 -1.5799 -3.3279 -1.2420 H 1 noname 0.0465 35 H3 -3.4453 -2.2631 -1.0914 H 1 noname 0.0433 36 H4 -3.6280 -0.8017 0.0899 H 1 noname 0.0433 37 H5 -2.6242 -0.9275 -2.7495 H 1 noname 0.0243 38 H6 -3.6972 0.2665 -1.9804 H 1 noname 0.0243 39 H7 -1.9560 0.2665 -1.6110 H 1 noname 0.0243 40 H8 1.4056 -4.2467 -0.7845 H 1 noname 0.0260 41 H9 0.3930 -4.2703 -2.2482 H 1 noname 0.0260 42 H10 1.9367 -3.3842 -2.2482 H 1 noname 0.0260 43 H11 -0.2767 -2.0769 -3.2005 H 1 noname 0.0260 44 H12 -0.8519 -0.8512 -2.0450 H 1 noname 0.0260 45 H13 0.8491 -0.8512 -2.5692 H 1 noname 0.0260 46 H14 -1.1087 4.2848 0.5635 H 1 noname 0.0634 47 H15 -3.0100 0.4467 1.4664 H 1 noname 0.0630 48 H16 -5.0548 1.6172 2.2726 H 1 noname 0.0650 49 H17 4.0085 2.6251 -1.9786 H 1 noname 0.0459 50 H18 2.3161 2.3397 -2.7651 H 1 noname 0.0459 51 H19 1.9521 3.8190 0.9401 H 1 noname 0.0459 52 H20 3.6414 4.1556 0.1674 H 1 noname 0.0459 53 H21 -3.4282 6.1957 2.3641 H 1 noname 0.0615 54 H22 -2.2752 6.2181 0.8693 H 1 noname 0.0615 55 H23 4.0672 4.7195 -2.7240 H 1 noname 0.0580 56 H24 2.5290 4.3259 -3.7455 H 1 noname 0.0580 57 H25 0.9043 5.2399 -0.5847 H 1 noname 0.0580 58 H26 2.4967 6.1706 -0.1816 H 1 noname 0.0580 59 H27 -5.0001 6.5491 1.0780 H 1 noname 0.2105 60 H28 -5.1415 3.5854 4.2383 H 1 noname 0.0535 61 H29 -4.2811 5.0998 3.8715 H 1 noname 0.0535 62 H30 -6.0538 5.0998 4.0326 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 10 37 1 41 10 38 1 42 10 39 1 43 15 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 16 45 1 49 18 46 1 50 19 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 30 59 1 63 32 60 1 64 32 61 1 65 32 62 1 @SUBSTRUCTURE 1 noname 1