@MOLECULE 101144220 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 -5.5706 4.6347 0.1066 O.3 1 noname -0.2652 2 O2 -1.5599 7.6037 -0.2201 O.3 1 noname -0.2127 3 O3 -0.9630 5.4320 -0.2256 O.2 1 noname -0.2479 4 N1 -3.3324 4.5001 -0.0462 N.2 1 noname -0.2245 5 C1 0.8939 -4.4181 -0.1917 C.3 1 noname -0.0533 6 C2 -0.5187 -3.8368 -0.1035 C.3 1 noname -0.0533 7 C3 0.8195 -5.9460 -0.1614 C.3 1 noname -0.0533 8 C4 -0.4443 -2.3089 -0.1338 C.3 1 noname -0.0533 9 C5 2.2320 -6.5272 -0.2496 C.3 1 noname -0.0533 10 C6 -1.8568 -1.7277 -0.0456 C.3 1 noname -0.0533 11 C7 2.1576 -8.0551 -0.2192 C.3 1 noname -0.0533 12 C8 -1.7824 -0.1998 -0.0760 C.3 1 noname -0.0533 13 C9 3.5702 -8.6363 -0.3074 C.3 1 noname -0.0533 14 C10 -3.1950 0.3814 0.0122 C.3 1 noname -0.0528 15 C11 3.4958 -10.1642 -0.2771 C.3 1 noname -0.0535 16 C12 -3.1206 1.9093 -0.0181 C.3 1 noname -0.0457 17 C13 4.9083 -10.7454 -0.3653 C.3 1 noname -0.0561 18 C14 -4.5331 2.4905 0.0701 C.3 1 noname 0.0115 19 C15 4.8339 -12.2733 -0.3349 C.3 1 noname -0.0654 20 C16 -4.4636 3.9186 0.0417 C.2 1 noname 0.0202 21 C17 -3.2655 5.8732 -0.0734 C.3 1 noname 0.1272 22 C18 -1.8702 6.2906 -0.1769 C.2 1 noname 0.1461 23 H1 1.3621 -4.0955 -1.1217 H 1 noname 0.0266 24 H2 1.4850 -4.0662 0.6538 H 1 noname 0.0266 25 H3 -1.1098 -4.1887 -0.9490 H 1 noname 0.0266 26 H4 -0.9869 -4.1594 0.8265 H 1 noname 0.0266 27 H5 0.2284 -6.2978 -1.0069 H 1 noname 0.0266 28 H6 0.3513 -6.2685 0.7686 H 1 noname 0.0266 29 H7 0.0239 -1.9864 -1.0638 H 1 noname 0.0266 30 H8 0.1468 -1.9571 0.7117 H 1 noname 0.0266 31 H9 2.7002 -6.2046 -1.1795 H 1 noname 0.0266 32 H10 2.8232 -6.1753 0.5959 H 1 noname 0.0266 33 H11 -2.4479 -2.0796 -0.8911 H 1 noname 0.0266 34 H12 -2.3250 -2.0503 0.8843 H 1 noname 0.0266 35 H13 1.5665 -8.4069 -1.0647 H 1 noname 0.0266 36 H14 1.6894 -8.3777 0.7107 H 1 noname 0.0266 37 H15 -1.3142 0.1227 -1.0059 H 1 noname 0.0266 38 H16 -1.1913 0.1520 0.7695 H 1 noname 0.0266 39 H17 4.0384 -8.3138 -1.2374 H 1 noname 0.0266 40 H18 4.1613 -8.2845 0.5381 H 1 noname 0.0266 41 H19 -3.7861 0.0296 -0.8333 H 1 noname 0.0267 42 H20 -3.6632 0.0588 0.9422 H 1 noname 0.0267 43 H21 2.9047 -10.5161 -1.1226 H 1 noname 0.0266 44 H22 3.0276 -10.4868 0.6529 H 1 noname 0.0266 45 H23 -2.6524 2.2319 -0.9481 H 1 noname 0.0271 46 H24 -2.5295 2.2611 0.8274 H 1 noname 0.0271 47 H25 5.3765 -10.4229 -1.2953 H 1 noname 0.0264 48 H26 5.4995 -10.3936 0.4802 H 1 noname 0.0264 49 H27 -5.1242 2.1387 -0.7754 H 1 noname 0.0353 50 H28 -5.0013 2.1680 1.0001 H 1 noname 0.0353 51 H29 5.8403 -12.6874 -0.3978 H 1 noname 0.0230 52 H30 4.2428 -12.6252 -1.1804 H 1 noname 0.0230 53 H31 4.3657 -12.5959 0.5950 H 1 noname 0.0230 54 H32 -3.8213 6.2470 -0.9334 H 1 noname 0.0624 55 H33 -3.6984 6.2763 0.8421 H 1 noname 0.0624 56 H34 -0.7044 7.9171 0.1410 H 1 noname 0.2213 57 H35 -6.3088 4.1322 -0.2972 H 1 noname 0.2195 @BOND 1 1 20 1 2 1 57 1 3 2 22 1 4 2 56 1 5 3 22 2 6 4 20 2 7 4 21 1 8 5 6 1 9 5 7 1 10 5 23 1 11 5 24 1 12 6 8 1 13 6 25 1 14 6 26 1 15 7 9 1 16 7 27 1 17 7 28 1 18 8 10 1 19 8 29 1 20 8 30 1 21 9 11 1 22 9 31 1 23 9 32 1 24 10 12 1 25 10 33 1 26 10 34 1 27 11 13 1 28 11 35 1 29 11 36 1 30 12 14 1 31 12 37 1 32 12 38 1 33 13 15 1 34 13 39 1 35 13 40 1 36 14 16 1 37 14 41 1 38 14 42 1 39 15 17 1 40 15 43 1 41 15 44 1 42 16 18 1 43 16 45 1 44 16 46 1 45 17 19 1 46 17 47 1 47 17 48 1 48 18 20 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 54 21 22 1 55 21 54 1 56 21 55 1 @SUBSTRUCTURE 1 noname 1