@MOLECULE 56644522 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.5896 -0.0759 2.4479 O.3 1 noname -0.3484 2 O2 3.1791 -0.8446 0.0506 O.3 1 noname -0.1635 3 O3 8.3184 2.0116 -2.2602 O.2 1 noname -0.2812 4 N1 -2.5935 1.7644 -5.4607 N.3 1 noname -0.1377 5 N2 -4.8255 2.1364 -6.9661 N.3 1 noname -0.3037 6 N3 -0.8108 -2.1309 -1.8793 N.3 1 noname 0.0275 7 N4 -0.8830 -1.4198 0.3227 N.2 1 noname -0.2158 8 N5 1.1933 -1.8242 -0.7625 N.2 1 noname -0.1887 9 N6 6.1898 2.2819 -1.7654 N.3 1 noname -0.1398 10 C1 -3.4040 2.8787 -4.9909 C.3 1 noname 0.0159 11 C2 -2.3200 1.5625 -6.8646 C.3 1 noname 0.0159 12 C3 -4.5676 3.2235 -5.9661 C.3 1 noname 0.0112 13 C4 -3.6791 1.3956 -7.6013 C.3 1 noname 0.0112 14 C5 -2.1285 0.8345 -4.5748 C.2 1 noname -0.0521 15 C6 -5.7205 2.6357 -8.0087 C.3 1 noname -0.0132 16 C7 -2.4093 -0.5458 -4.7383 C.2 1 noname -0.0661 17 C8 -1.3635 1.2248 -3.4599 C.2 1 noname -0.0661 18 C9 -1.9407 -1.5077 -3.8372 C.2 1 noname -0.0561 19 C10 -0.9762 0.2607 -2.5258 C.2 1 noname -0.0561 20 C11 -1.2117 -1.1246 -2.7107 C.2 1 noname -0.0601 21 C12 -0.1657 -1.8789 -0.7386 C.2 1 noname 0.1038 22 C13 -0.2057 -0.8853 1.3613 C.2 1 noname 0.1151 23 C14 1.1760 -0.7514 1.3528 C.2 1 noname 0.0386 24 C15 1.8820 -1.2159 0.2359 C.2 1 noname 0.1187 25 C16 -0.6636 -0.2979 2.5211 C.2 1 noname 0.0603 26 C17 3.3184 0.4299 -0.5402 C.2 1 noname 0.0125 27 C18 0.4667 0.1965 3.1655 C.2 1 noname 0.0709 28 C19 4.6169 0.9515 -0.5785 C.2 1 noname 0.0038 29 C20 4.9026 2.0293 -1.4280 C.2 1 noname -0.0101 30 C21 2.2688 1.2576 -1.0596 C.2 1 noname -0.0214 31 C22 3.8475 2.8336 -1.9516 C.2 1 noname -0.0403 32 C23 2.5137 2.4707 -1.7108 C.2 1 noname -0.0422 33 C24 7.2319 1.4257 -2.0275 C.2 1 noname 0.0853 34 C25 7.3163 0.0490 -2.1178 C.2 1 noname 0.0267 35 C26 6.4266 -0.9222 -1.9174 C.2 1 noname -0.0491 36 H1 -1.7961 2.4320 -7.2614 H 1 noname 0.0448 37 H2 -1.7162 0.6709 -7.0334 H 1 noname 0.0448 38 H3 -3.8116 2.6424 -4.0080 H 1 noname 0.0448 39 H4 -2.7835 3.7661 -4.8661 H 1 noname 0.0448 40 H5 -3.9260 0.3363 -7.6726 H 1 noname 0.0443 41 H6 -3.5478 1.7429 -8.6261 H 1 noname 0.0443 42 H7 -5.4760 3.4145 -5.3947 H 1 noname 0.0443 43 H8 -4.2876 4.1105 -6.5343 H 1 noname 0.0443 44 H9 -5.9080 1.8454 -8.7357 H 1 noname 0.0394 45 H10 -6.6635 2.9473 -7.5595 H 1 noname 0.0394 46 H11 -5.2574 3.4866 -8.5083 H 1 noname 0.0394 47 H12 -2.9687 -0.8711 -5.5217 H 1 noname 0.0639 48 H13 -1.1022 2.2037 -3.3023 H 1 noname 0.0639 49 H14 -2.1559 -2.4913 -3.9989 H 1 noname 0.0639 50 H15 -0.5482 0.6029 -1.6874 H 1 noname 0.0639 51 H16 -0.3200 -2.7948 -2.3885 H 1 noname 0.1373 52 H17 -1.6347 -0.2207 2.8155 H 1 noname 0.0667 53 H18 0.4554 0.6886 4.0571 H 1 noname 0.0901 54 H19 5.3751 0.4686 -0.0849 H 1 noname 0.0667 55 H20 1.3159 1.0090 -0.8920 H 1 noname 0.0650 56 H21 4.0135 3.7120 -2.4854 H 1 noname 0.0639 57 H22 1.7224 3.0259 -2.0584 H 1 noname 0.0624 58 H23 6.3992 3.2378 -1.8371 H 1 noname 0.1374 59 H24 8.2119 -0.2791 -2.3830 H 1 noname 0.0668 60 H25 6.6916 -1.8686 -2.0371 H 1 noname 0.0539 61 H26 5.5006 -0.6976 -1.6489 H 1 noname 0.0539 @BOND 1 1 23 1 2 1 27 1 3 2 24 1 4 2 26 1 5 3 33 2 6 4 10 1 7 4 11 1 8 4 14 1 9 5 12 1 10 5 13 1 11 5 15 1 12 6 20 1 13 6 21 1 14 6 51 1 15 7 21 2 16 7 22 1 17 8 21 1 18 8 24 2 19 9 29 1 20 9 33 1 21 9 58 1 22 10 12 1 23 10 38 1 24 10 39 1 25 11 13 1 26 11 36 1 27 11 37 1 28 12 42 1 29 12 43 1 30 13 40 1 31 13 41 1 32 14 16 2 33 14 17 1 34 15 44 1 35 15 45 1 36 15 46 1 37 16 18 1 38 16 47 1 39 17 19 2 40 17 48 1 41 18 20 2 42 18 49 1 43 19 20 1 44 19 50 1 45 22 23 2 46 22 25 1 47 23 24 1 48 25 27 2 49 25 52 1 50 26 28 1 51 26 30 2 52 27 53 1 53 28 29 2 54 28 54 1 55 29 31 1 56 30 32 1 57 30 55 1 58 31 32 2 59 31 56 1 60 32 57 1 61 33 34 1 62 34 35 2 63 34 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1