@MOLECULE 119025862 59 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7308 2.0165 0.3448 O.2 1 noname -0.2969 2 O2 12.7104 -1.4204 -1.9961 O.3 1 noname -0.2189 3 O3 11.8421 0.4507 -1.0919 O.2 1 noname -0.2559 4 N1 -1.9540 0.1195 -0.5669 N.3 1 noname -0.0805 5 N2 -5.2760 -7.0846 2.8204 N.3 1 noname -0.3304 6 C1 4.4504 0.8416 -0.5489 C.3 1 noname -0.0533 7 C2 3.0276 0.3073 -0.7251 C.3 1 noname -0.0533 8 C3 5.4511 -0.1902 -1.0732 C.3 1 noname -0.0533 9 C4 2.0268 1.3391 -0.2008 C.3 1 noname -0.0528 10 C5 6.8740 0.3440 -0.8970 C.3 1 noname -0.0533 11 C6 0.6040 0.8048 -0.3769 C.3 1 noname -0.0450 12 C7 7.8747 -0.6878 -1.4213 C.3 1 noname -0.0528 13 C8 -0.3967 1.8366 0.1473 C.3 1 noname 0.0212 14 C9 9.2975 -0.1535 -1.2452 C.3 1 noname -0.0439 15 C10 -3.8276 -2.8053 0.8182 C.3 1 noname -0.0520 16 C11 -2.6097 -1.9734 0.4113 C.3 1 noname -0.0402 17 C12 -3.3609 -4.1316 1.4214 C.3 1 noname -0.0520 18 C13 -3.0764 -0.6471 -0.1919 C.3 1 noname 0.0027 19 C14 -1.7545 1.3268 -0.0208 C.2 1 noname 0.0372 20 C15 -4.5789 -4.9634 1.8283 C.3 1 noname -0.0409 21 C16 10.2983 -1.1853 -1.7694 C.3 1 noname 0.0335 22 C17 -4.1121 -6.2898 2.4316 C.3 1 noname -0.0076 23 C18 11.6560 -0.6755 -1.6013 C.2 1 noname 0.1348 24 H1 4.5611 1.7713 -1.1070 H 1 noname 0.0266 25 H2 4.6404 1.0275 0.5082 H 1 noname 0.0266 26 H3 2.8376 0.1213 -1.7821 H 1 noname 0.0266 27 H4 2.9169 -0.6224 -0.1670 H 1 noname 0.0266 28 H5 5.2611 -0.3762 -2.1303 H 1 noname 0.0266 29 H6 5.3404 -1.1199 -0.5151 H 1 noname 0.0266 30 H7 2.1375 2.2688 -0.7589 H 1 noname 0.0267 31 H8 2.2168 1.5251 0.8563 H 1 noname 0.0267 32 H9 6.9847 1.2737 -1.4551 H 1 noname 0.0266 33 H10 7.0640 0.5300 0.1600 H 1 noname 0.0266 34 H11 0.4140 0.6189 -1.4340 H 1 noname 0.0271 35 H12 0.4933 -0.1249 0.1812 H 1 noname 0.0271 36 H13 7.6847 -0.8737 -2.4784 H 1 noname 0.0267 37 H14 7.7640 -1.6175 -0.8632 H 1 noname 0.0267 38 H15 -0.2860 2.7663 -0.4108 H 1 noname 0.0361 39 H16 -0.2067 2.0226 1.2044 H 1 noname 0.0361 40 H17 9.4082 0.7762 -1.8033 H 1 noname 0.0272 41 H18 9.4875 0.0325 -0.1881 H 1 noname 0.0272 42 H19 -4.4430 -3.0020 -0.0597 H 1 noname 0.0267 43 H20 -4.4125 -2.2563 1.5562 H 1 noname 0.0267 44 H21 -2.0249 -2.5224 -0.3267 H 1 noname 0.0279 45 H22 -1.9943 -1.7767 1.2892 H 1 noname 0.0279 46 H23 -2.7761 -4.6806 0.6834 H 1 noname 0.0267 47 H24 -2.7456 -3.9349 2.2994 H 1 noname 0.0267 48 H25 -3.6918 -0.8438 -1.0699 H 1 noname 0.0432 49 H26 -3.6613 -0.0981 0.5461 H 1 noname 0.0432 50 H27 -5.1942 -5.1602 0.9504 H 1 noname 0.0279 51 H28 -5.1637 -4.4144 2.5663 H 1 noname 0.0279 52 H29 10.1083 -1.3713 -2.8265 H 1 noname 0.0372 53 H30 10.1876 -2.1150 -1.2113 H 1 noname 0.0372 54 H31 -1.3263 -0.2270 -1.2202 H 1 noname 0.1309 55 H32 -3.5273 -6.8388 1.6935 H 1 noname 0.0425 56 H33 -3.4968 -6.0931 3.3095 H 1 noname 0.0425 57 H34 -4.9642 -7.9706 3.2233 H 1 noname 0.1184 58 H35 -5.8529 -7.2691 1.9972 H 1 noname 0.1184 59 H36 13.5320 -0.9829 -2.3027 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 23 1 3 2 59 1 4 3 23 2 5 4 18 1 6 4 19 1 7 4 54 1 8 5 22 1 9 5 57 1 10 5 58 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 9 1 16 7 26 1 17 7 27 1 18 8 10 1 19 8 28 1 20 8 29 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 12 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 11 35 1 30 12 14 1 31 12 36 1 32 12 37 1 33 13 19 1 34 13 38 1 35 13 39 1 36 14 21 1 37 14 40 1 38 14 41 1 39 15 16 1 40 15 17 1 41 15 42 1 42 15 43 1 43 16 18 1 44 16 44 1 45 16 45 1 46 17 20 1 47 17 46 1 48 17 47 1 49 18 48 1 50 18 49 1 51 20 22 1 52 20 50 1 53 20 51 1 54 21 23 1 55 21 52 1 56 21 53 1 57 22 55 1 58 22 56 1 @SUBSTRUCTURE 1 noname 1