@MOLECULE 174350 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0485 3.3634 -1.1214 O.3 1 noname -0.3783 2 C1 3.9902 3.7090 -0.1789 C.3 1 noname 0.0625 3 C2 4.6784 2.5799 -2.3097 C.3 1 noname 0.0600 4 C3 3.2171 2.4329 0.2817 C.3 1 noname 0.0380 5 C4 3.5498 1.5311 -2.0595 C.3 1 noname 0.0299 6 N1 3.5001 1.2988 -0.6338 N.3 1 noname -0.0528 7 C5 3.5470 2.2860 1.7866 C.3 1 noname -0.0468 8 C6 3.7664 0.0199 -0.2361 C.2 1 noname 0.0954 9 N2 4.8509 -0.6754 -0.6987 N.2 1 noname -0.2300 10 N3 2.9566 -0.5658 0.6731 N.2 1 noname -0.2366 11 C7 5.1703 -1.8990 -0.2154 C.2 1 noname 0.0513 12 C8 3.1749 -1.7958 1.1846 C.2 1 noname 0.0567 13 N4 6.3033 -2.5453 -0.6588 N.2 1 noname -0.2042 14 C9 4.3409 -2.5124 0.7810 C.2 1 noname -0.0115 15 N5 2.1686 -2.2665 2.0111 N.3 1 noname -0.0852 16 C10 6.6897 -3.7746 -0.1921 C.2 1 noname 0.0301 17 C11 4.7310 -3.7907 1.2644 C.2 1 noname -0.0135 18 C12 2.2543 -2.2298 3.4729 C.3 1 noname 0.0365 19 C13 0.9339 -2.7143 1.3749 C.3 1 noname 0.0284 20 C14 7.8447 -4.3742 -0.6805 C.2 1 noname -0.0415 21 C15 5.9076 -4.4329 0.7907 C.2 1 noname -0.0100 22 C16 0.9219 -1.8040 4.1611 C.3 1 noname 0.0625 23 C17 3.3736 -1.2755 3.8943 C.3 1 noname -0.0469 24 C18 -0.2646 -1.8568 1.8656 C.3 1 noname 0.0599 25 C19 8.9061 -3.5881 -1.1135 C.2 1 noname -0.0231 26 C20 7.9383 -5.7600 -0.7359 C.2 1 noname -0.0231 27 O2 -0.1162 -1.3390 3.2406 O.3 1 noname -0.3783 28 C21 10.0611 -4.1878 -1.6020 C.2 1 noname -0.0222 29 C22 9.0932 -6.3596 -1.2243 C.2 1 noname -0.0222 30 C23 10.1546 -5.5735 -1.6574 C.2 1 noname 0.0098 31 O3 11.2764 -6.1559 -2.1318 O.3 1 noname -0.2764 32 C24 11.1547 -6.3454 -3.5338 C.3 1 noname 0.0423 33 H1 4.5036 4.1173 0.6916 H 1 noname 0.0582 34 H2 3.2955 4.3311 -0.7434 H 1 noname 0.0582 35 H3 4.2790 3.3142 -3.0092 H 1 noname 0.0580 36 H4 5.5797 2.0211 -2.5618 H 1 noname 0.0580 37 H5 2.1318 2.4368 0.1809 H 1 noname 0.0493 38 H6 2.5932 1.9812 -2.3251 H 1 noname 0.0459 39 H7 3.8502 0.5846 -2.5089 H 1 noname 0.0459 40 H8 3.6035 1.2285 2.0446 H 1 noname 0.0247 41 H9 4.5042 2.7631 1.9970 H 1 noname 0.0247 42 H10 2.7655 2.7631 2.3781 H 1 noname 0.0247 43 H11 4.1154 -4.2887 2.0135 H 1 noname 0.0632 44 H12 2.4837 -3.2605 3.7432 H 1 noname 0.0492 45 H13 1.0670 -2.5194 0.3108 H 1 noname 0.0459 46 H14 0.7778 -3.7340 1.7269 H 1 noname 0.0459 47 H15 6.2039 -5.4097 1.1730 H 1 noname 0.0645 48 H16 0.5000 -2.7001 4.6163 H 1 noname 0.0582 49 H17 1.1477 -0.9341 4.7779 H 1 noname 0.0582 50 H18 3.4240 -1.2325 4.9823 H 1 noname 0.0247 51 H19 4.3245 -1.6343 3.5004 H 1 noname 0.0247 52 H20 3.1696 -0.2798 3.5004 H 1 noname 0.0247 53 H21 -0.2929 -0.9679 1.2355 H 1 noname 0.0580 54 H22 -1.1278 -2.5209 1.9104 H 1 noname 0.0580 55 H23 8.8328 -2.5015 -1.0701 H 1 noname 0.0630 56 H24 7.1059 -6.3764 -0.3963 H 1 noname 0.0630 57 H25 10.8934 -3.5713 -1.9416 H 1 noname 0.0650 58 H26 9.1666 -7.4463 -1.2678 H 1 noname 0.0650 59 H27 11.1354 -7.4124 -3.7559 H 1 noname 0.0535 60 H28 10.2310 -5.8847 -3.8839 H 1 noname 0.0535 61 H29 12.0043 -5.8847 -4.0378 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 28 57 1 62 29 58 1 63 32 59 1 64 32 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1