@MOLECULE 35597 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.1002 -1.2353 5.0965 O.2 1 noname -0.2964 2 C1 1.7791 -1.9722 4.3492 C.2 1 noname 0.0404 3 N1 1.8004 -1.7492 3.0280 N.3 1 noname -0.0711 4 C2 2.5487 -3.0760 4.9157 C.3 1 noname 0.0097 5 C3 2.6188 -2.6401 2.1400 C.3 1 noname 0.0076 6 C4 1.0059 -0.6123 2.4565 C.3 1 noname 0.0076 7 C5 3.0372 -2.0079 0.7867 C.3 1 noname -0.0190 8 C6 0.6466 -0.7846 0.9582 C.3 1 noname -0.0190 9 C7 1.9312 -1.1101 0.1279 C.3 1 noname 0.0498 10 N2 2.5426 0.0552 -0.4330 N.3 1 noname 0.0477 11 N3 2.5845 1.2601 0.0742 N.2 1 noname -0.2883 12 C8 3.1752 0.0469 -1.6125 C.2 1 noname 0.1132 13 C9 3.2285 2.1174 -0.7524 C.2 1 noname 0.0336 14 N4 3.4471 -0.9556 -2.4991 N.2 1 noname -0.2417 15 C10 3.6008 1.3415 -1.8458 C.2 1 noname -0.0156 16 C11 4.1330 -0.7172 -3.6610 C.2 1 noname 0.0747 17 C12 4.3046 1.5962 -3.0351 C.2 1 noname 0.0578 18 N5 4.5121 0.5673 -3.8839 N.2 1 noname -0.2573 19 C13 4.4892 -1.7065 -4.6283 C.2 1 noname -0.0098 20 N6 4.9112 2.7502 -3.3580 N.3 1 noname -0.0868 21 C14 5.2795 -1.3638 -5.7943 C.2 1 noname 0.0068 22 C15 4.0475 -3.0597 -4.4366 C.2 1 noname -0.0326 23 C16 4.2261 3.8030 -4.0649 C.3 1 noname 0.0281 24 C17 6.3362 2.7896 -3.1577 C.3 1 noname 0.0281 25 C18 5.6150 -2.3542 -6.7607 C.2 1 noname 0.0107 26 C19 4.3745 -4.0633 -5.3946 C.2 1 noname -0.0396 27 C20 5.0917 4.4463 -5.2100 C.3 1 noname 0.0599 28 C21 7.0427 2.8998 -4.5434 C.3 1 noname 0.0599 29 O2 6.3480 -2.0436 -7.8510 O.3 1 noname -0.2851 30 C22 5.1493 -3.6923 -6.5388 C.2 1 noname -0.0150 31 O3 6.3478 3.7491 -5.5230 O.3 1 noname -0.3786 32 H1 2.5122 -3.0236 6.0038 H 1 noname 0.0324 33 H2 2.1243 -4.0233 4.5831 H 1 noname 0.0324 34 H3 3.5843 -3.0052 4.5831 H 1 noname 0.0324 35 H4 3.5417 -2.8166 2.6924 H 1 noname 0.0436 36 H5 1.9614 -3.4747 1.8963 H 1 noname 0.0436 37 H6 0.0626 -0.6206 3.0026 H 1 noname 0.0436 38 H7 1.6636 0.2547 2.5181 H 1 noname 0.0436 39 H8 3.8663 -1.3400 1.0203 H 1 noname 0.0299 40 H9 3.1877 -2.8464 0.1067 H 1 noname 0.0299 41 H10 0.0006 -1.6602 0.8941 H 1 noname 0.0299 42 H11 0.2867 0.1847 0.6134 H 1 noname 0.0299 43 H12 1.5326 -1.6565 -0.7269 H 1 noname 0.0528 44 H13 3.4051 3.1789 -0.5791 H 1 noname 0.0865 45 H14 5.6279 -0.3424 -5.9473 H 1 noname 0.0657 46 H15 3.4600 -3.3268 -3.5582 H 1 noname 0.0630 47 H16 3.3777 3.3045 -4.5338 H 1 noname 0.0459 48 H17 4.0579 4.5698 -3.3088 H 1 noname 0.0459 49 H18 6.5268 3.7091 -2.6043 H 1 noname 0.0459 50 H19 6.5950 1.8259 -2.7192 H 1 noname 0.0459 51 H20 4.0396 -5.0912 -5.2554 H 1 noname 0.0623 52 H21 4.5086 4.3676 -6.1276 H 1 noname 0.0580 53 H22 5.4129 5.4239 -4.8506 H 1 noname 0.0580 54 H23 7.9941 3.4034 -4.3721 H 1 noname 0.0580 55 H24 7.0252 1.9035 -4.9853 H 1 noname 0.0580 56 H25 6.6379 -2.8508 -8.2823 H 1 noname 0.2181 57 H26 5.3951 -4.4608 -7.2717 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 20 1 22 17 18 1 23 19 21 2 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 23 27 1 30 24 28 1 31 25 29 1 32 25 30 2 33 26 30 1 34 27 31 1 35 28 31 1 36 4 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 13 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 24 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1