@MOLECULE 35615 67 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.5221 -3.1352 1.0513 O.3 1 noname -0.3786 2 C1 2.4183 -2.0335 0.0998 C.3 1 noname 0.0599 3 C2 1.8062 -3.0118 2.3218 C.3 1 noname 0.0599 4 C3 0.9283 -1.6704 -0.1960 C.3 1 noname 0.0281 5 C4 0.4076 -2.3323 2.2069 C.3 1 noname 0.0281 6 N1 0.0506 -2.2332 0.8106 N.3 1 noname -0.0868 7 C5 -1.1191 -2.8075 0.4512 C.2 1 noname 0.0577 8 N2 -1.1997 -4.1666 0.3687 N.2 1 noname -0.2577 9 C6 -2.3042 -2.0837 0.2384 C.2 1 noname -0.0160 10 C7 -2.3576 -4.8593 0.1304 C.2 1 noname 0.0746 11 C8 -3.4782 -2.7761 0.0253 C.2 1 noname 0.1132 12 C9 -2.6126 -0.7297 0.2130 C.2 1 noname 0.0336 13 N3 -3.5005 -4.1286 -0.0250 N.2 1 noname -0.2421 14 C10 -2.3769 -6.2862 0.0690 C.2 1 noname -0.0107 15 N4 -4.4597 -1.8745 -0.0812 N.3 1 noname 0.0477 16 N5 -3.9426 -0.6814 -0.0009 N.2 1 noname -0.2883 17 C11 -3.6188 -6.9715 -0.1439 C.2 1 noname -0.0004 18 C12 -1.1527 -7.0258 0.2253 C.2 1 noname -0.0096 19 C13 -5.8387 -2.2178 -0.1734 C.3 1 noname -0.0043 20 C14 -3.5735 -8.3828 -0.1921 C.2 1 noname -0.0247 21 C15 -1.1060 -8.4431 0.1772 C.2 1 noname -0.0312 22 C16 -6.1159 -2.6998 -1.6267 C.3 1 noname -0.0195 23 C17 -6.7795 -1.1661 0.5294 C.3 1 noname -0.0195 24 C18 -2.3592 -9.0744 -0.0372 C.2 1 noname -0.0736 25 C19 -4.5886 -9.3067 -0.3823 C.2 1 noname -0.0378 26 C20 -7.4498 -2.1492 -2.1074 C.3 1 noname 0.0004 27 C21 -7.2772 -0.1092 -0.4859 C.3 1 noname 0.0004 28 N6 -2.6204 -10.3858 -0.1312 N.3 1 noname -0.0755 29 C22 -3.9458 -10.5465 -0.3373 C.2 1 noname -0.1114 30 N7 -7.8320 -0.7265 -1.7209 N.3 1 noname -0.2988 31 C23 -7.7314 0.2386 -2.8418 C.3 1 noname 0.0249 32 C24 -8.6413 -0.0591 -3.9883 C.2 1 noname -0.0138 33 C25 -8.5729 0.7206 -5.1670 C.2 1 noname 0.0056 34 C26 -9.5727 -1.1587 -3.9660 C.2 1 noname -0.0329 35 N8 -9.3959 0.3349 -6.2065 N.2 1 noname -0.2519 36 C27 -10.3745 -1.5926 -5.0428 C.2 1 noname -0.0244 37 C28 -10.2429 -0.7682 -6.1759 C.2 1 noname -0.0025 38 H1 2.8709 -1.1796 0.6039 H 1 noname 0.0580 39 H2 2.8535 -2.4144 -0.8241 H 1 noname 0.0580 40 H3 1.6346 -4.0403 2.6393 H 1 noname 0.0580 41 H4 2.4312 -2.3525 2.9242 H 1 noname 0.0580 42 H5 0.8221 -0.5903 -0.0944 H 1 noname 0.0459 43 H6 0.6445 -2.1607 -1.1273 H 1 noname 0.0459 44 H7 -0.3318 -2.9981 2.6519 H 1 noname 0.0459 45 H8 0.4983 -1.3050 2.5598 H 1 noname 0.0459 46 H9 -1.9451 0.1232 0.3361 H 1 noname 0.0865 47 H10 -4.5624 -6.4394 -0.2646 H 1 noname 0.0637 48 H11 -0.2185 -6.4881 0.3873 H 1 noname 0.0630 49 H12 -5.9931 -3.0931 0.4577 H 1 noname 0.0528 50 H13 -0.1788 -9.0038 0.2958 H 1 noname 0.0642 51 H14 -5.3528 -2.2525 -2.2636 H 1 noname 0.0299 52 H15 -6.2279 -3.7834 -1.5890 H 1 noname 0.0299 53 H16 -7.6649 -1.7077 0.8623 H 1 noname 0.0299 54 H17 -6.1662 -0.6276 1.2520 H 1 noname 0.0299 55 H18 -5.6491 -9.1046 -0.5326 H 1 noname 0.0642 56 H19 -7.3673 -2.1303 -3.1942 H 1 noname 0.0431 57 H20 -8.1994 -2.7793 -1.6287 H 1 noname 0.0431 58 H21 -8.1152 0.4081 -0.0189 H 1 noname 0.0431 59 H22 -6.4022 0.4536 -0.8112 H 1 noname 0.0431 60 H23 -1.9364 -11.1254 -0.0591 H 1 noname 0.1522 61 H24 -4.4209 -11.5211 -0.4495 H 1 noname 0.0789 62 H25 -8.0638 1.1945 -2.4369 H 1 noname 0.0481 63 H26 -6.7181 0.1337 -3.2295 H 1 noname 0.0481 64 H27 -7.9136 1.5825 -5.2699 H 1 noname 0.0842 65 H28 -9.6821 -1.7205 -3.0384 H 1 noname 0.0627 66 H29 -11.0234 -2.4675 -5.0038 H 1 noname 0.0638 67 H30 -10.8234 -0.9944 -7.0703 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 24 28 1 32 25 29 2 33 26 30 1 34 27 30 1 35 28 29 1 36 30 31 1 37 31 32 1 38 32 33 2 39 32 34 1 40 33 35 1 41 34 36 2 42 35 37 2 43 36 37 1 44 2 38 1 45 2 39 1 46 3 40 1 47 3 41 1 48 4 42 1 49 4 43 1 50 5 44 1 51 5 45 1 52 12 46 1 53 17 47 1 54 18 48 1 55 19 49 1 56 21 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 61 25 55 1 62 26 56 1 63 26 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 29 61 1 68 31 62 1 69 31 63 1 70 33 64 1 71 34 65 1 72 36 66 1 73 37 67 1 @SUBSTRUCTURE 1 noname 1