@MOLECULE 101144222 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 -6.7365 5.1496 -0.1066 O.3 1 noname -0.2652 2 O2 -8.1988 0.3786 0.2201 O.3 1 noname -0.2127 3 O3 -5.9524 0.5398 0.2256 O.2 1 noname -0.2479 4 N1 -5.8635 3.0842 0.0462 N.2 1 noname -0.2245 5 C1 5.3691 2.6519 0.1614 C.3 1 noname -0.0533 6 C2 3.9534 2.0724 0.1917 C.3 1 noname -0.0533 7 C3 6.3879 1.5139 0.2496 C.3 1 noname -0.0533 8 C4 2.9345 3.2104 0.1035 C.3 1 noname -0.0533 9 C5 7.8036 2.0933 0.2192 C.3 1 noname -0.0533 10 C6 1.5188 2.6310 0.1338 C.3 1 noname -0.0533 11 C7 8.8225 0.9553 0.3074 C.3 1 noname -0.0533 12 C8 0.5000 3.7690 0.0456 C.3 1 noname -0.0533 13 C9 10.2382 1.5347 0.2771 C.3 1 noname -0.0533 14 C10 -0.9157 3.1896 0.0760 C.3 1 noname -0.0533 15 C11 11.2570 0.3967 0.3653 C.3 1 noname -0.0533 16 C12 -1.9346 4.3276 -0.0122 C.3 1 noname -0.0528 17 C13 12.6727 0.9761 0.3349 C.3 1 noname -0.0535 18 C14 -3.3503 3.7482 0.0181 C.3 1 noname -0.0457 19 C15 13.6916 -0.1619 0.4232 C.3 1 noname -0.0561 20 C16 -4.3691 4.8862 -0.0701 C.3 1 noname 0.0115 21 C17 15.1073 0.4175 0.3928 C.3 1 noname -0.0654 22 C18 -5.6923 4.3446 -0.0417 C.2 1 noname 0.0202 23 C19 -7.1358 2.5635 0.0734 C.3 1 noname 0.1272 24 C20 -7.0642 1.1089 0.1769 C.2 1 noname 0.1461 25 H1 5.5171 3.2008 -0.7686 H 1 noname 0.0266 26 H2 5.5037 3.3265 1.0069 H 1 noname 0.0266 27 H3 3.8187 1.3978 -0.6538 H 1 noname 0.0266 28 H4 3.8053 1.5235 1.1217 H 1 noname 0.0266 29 H5 6.2532 0.8393 -0.5959 H 1 noname 0.0266 30 H6 6.2399 0.9649 1.1795 H 1 noname 0.0266 31 H7 3.0826 3.7594 -0.8265 H 1 noname 0.0266 32 H8 3.0692 3.8850 0.9490 H 1 noname 0.0266 33 H9 7.9517 2.6422 -0.7107 H 1 noname 0.0266 34 H10 7.9383 2.7679 1.0647 H 1 noname 0.0266 35 H11 1.3841 1.9564 -0.7117 H 1 noname 0.0266 36 H12 1.3708 2.0821 1.0638 H 1 noname 0.0266 37 H13 8.6878 0.2807 -0.5381 H 1 noname 0.0266 38 H14 8.6744 0.4063 1.2374 H 1 noname 0.0266 39 H15 0.6480 4.3180 -0.8843 H 1 noname 0.0266 40 H16 0.6346 4.4436 0.8911 H 1 noname 0.0266 41 H17 10.3862 2.0837 -0.6529 H 1 noname 0.0266 42 H18 10.3729 2.2093 1.1226 H 1 noname 0.0266 43 H19 -1.0504 2.5150 -0.7695 H 1 noname 0.0266 44 H20 -1.0638 2.6406 1.0059 H 1 noname 0.0266 45 H21 11.1223 -0.2779 -0.4802 H 1 noname 0.0266 46 H22 11.1090 -0.1523 1.2953 H 1 noname 0.0266 47 H23 -1.7865 4.8766 -0.9422 H 1 noname 0.0267 48 H24 -1.7999 5.0022 0.8333 H 1 noname 0.0267 49 H25 12.8208 1.5251 -0.5950 H 1 noname 0.0266 50 H26 12.8074 1.6507 1.1804 H 1 noname 0.0266 51 H27 -3.4850 3.0736 -0.8274 H 1 noname 0.0271 52 H28 -3.4983 3.1992 0.9481 H 1 noname 0.0271 53 H29 13.5569 -0.8365 -0.4224 H 1 noname 0.0264 54 H30 13.5435 -0.7108 1.3531 H 1 noname 0.0264 55 H31 -4.2211 5.4351 -1.0001 H 1 noname 0.0353 56 H32 -4.2345 5.5608 0.7754 H 1 noname 0.0353 57 H33 15.8331 -0.3932 0.4556 H 1 noname 0.0230 58 H34 15.2553 0.9665 -0.5372 H 1 noname 0.0230 59 H35 15.2420 1.0921 1.2383 H 1 noname 0.0230 60 H36 -7.6602 2.8372 -0.8421 H 1 noname 0.0624 61 H37 -7.6735 2.9629 0.9334 H 1 noname 0.0624 62 H38 -8.2092 -0.5324 -0.1410 H 1 noname 0.2213 63 H39 -6.5088 6.0131 0.2972 H 1 noname 0.2195 @BOND 1 1 22 1 2 1 63 1 3 2 24 1 4 2 62 1 5 3 24 2 6 4 22 2 7 4 23 1 8 5 6 1 9 5 7 1 10 5 25 1 11 5 26 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 33 1 23 9 34 1 24 10 12 1 25 10 35 1 26 10 36 1 27 11 13 1 28 11 37 1 29 11 38 1 30 12 14 1 31 12 39 1 32 12 40 1 33 13 15 1 34 13 41 1 35 13 42 1 36 14 16 1 37 14 43 1 38 14 44 1 39 15 17 1 40 15 45 1 41 15 46 1 42 16 18 1 43 16 47 1 44 16 48 1 45 17 19 1 46 17 49 1 47 17 50 1 48 18 20 1 49 18 51 1 50 18 52 1 51 19 21 1 52 19 53 1 53 19 54 1 54 20 22 1 55 20 55 1 56 20 56 1 57 21 57 1 58 21 58 1 59 21 59 1 60 23 24 1 61 23 60 1 62 23 61 1 @SUBSTRUCTURE 1 noname 1