@MOLECULE 72941759 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 3.4944 -3.8519 1.3613 O.3 1 noname -0.3916 2 O2 0.1340 -10.3344 4.1366 O.2 1 noname -0.2969 3 N1 0.4688 -3.1355 1.8587 N.3 1 noname -0.2987 4 N2 -1.4485 -5.0584 1.0553 N.3 1 noname -0.1286 5 N3 -0.1403 -11.2370 2.1011 N.3 1 noname -0.0784 6 C1 1.5910 -3.2071 2.7993 C.3 1 noname 0.0245 7 C2 0.7260 -1.9144 1.0832 C.3 1 noname 0.0009 8 C3 2.8283 -2.7681 1.9997 C.3 1 noname 0.0680 9 C4 2.2540 -1.8323 0.9313 C.3 1 noname -0.0129 10 C5 -0.8340 -3.1359 2.5752 C.3 1 noname 0.0185 11 C6 -1.9369 -3.9134 1.7987 C.3 1 noname 0.0518 12 C7 -3.2374 -4.2028 2.5296 C.2 1 noname -0.0467 13 C8 -0.9266 -6.2687 1.4533 C.2 1 noname -0.0159 14 C9 -0.7776 -4.6153 -0.1030 C.3 1 noname -0.0077 15 C10 -4.4891 -3.8858 1.9059 C.2 1 noname -0.0518 16 C11 -3.2908 -4.8388 3.8094 C.2 1 noname -0.0518 17 C12 -0.8174 -7.3382 0.5233 C.2 1 noname -0.0516 18 C13 -0.5382 -6.4528 2.7976 C.2 1 noname -0.0516 19 C14 -5.7184 -4.3106 2.4734 C.2 1 noname -0.0591 20 C15 -4.5182 -5.2662 4.3915 C.2 1 noname -0.0591 21 C16 -5.7297 -5.0069 3.7101 C.2 1 noname -0.0613 22 C17 -0.5378 -8.6396 0.9977 C.2 1 noname -0.0194 23 C18 -0.2344 -7.7368 3.2760 C.2 1 noname -0.0194 24 C19 -0.2865 -8.8326 2.3805 C.2 1 noname -0.0434 25 C20 -0.0868 -10.1751 2.9166 C.2 1 noname 0.0049 26 C21 -0.5769 -12.4835 2.5945 C.3 1 noname 0.0027 27 C22 -1.8153 -12.9343 1.8172 C.3 1 noname -0.0430 28 C23 -2.2892 -14.2869 2.3526 C.3 1 noname -0.0642 29 H1 1.4223 -2.5098 3.6199 H 1 noname 0.0457 30 H2 1.6834 -4.1871 3.2676 H 1 noname 0.0457 31 H3 0.2674 -2.0059 0.0986 H 1 noname 0.0431 32 H4 0.3464 -1.0578 1.6403 H 1 noname 0.0431 33 H5 3.5481 -2.2558 2.6416 H 1 noname 0.0614 34 H6 2.5406 -2.1905 -0.0575 H 1 noname 0.0306 35 H7 2.5646 -0.7970 1.0722 H 1 noname 0.0306 36 H8 -1.1597 -2.1084 2.7374 H 1 noname 0.0450 37 H9 -0.6674 -3.6345 3.5300 H 1 noname 0.0450 38 H10 -2.2227 -3.2108 1.0261 H 1 noname 0.0535 39 H11 3.7913 -4.4966 2.0371 H 1 noname 0.2104 40 H12 -0.4104 -5.4761 -0.6618 H 1 noname 0.0398 41 H13 -1.4663 -4.0446 -0.7259 H 1 noname 0.0398 42 H14 0.0627 -3.9828 0.1834 H 1 noname 0.0398 43 H15 -4.5299 -3.3472 1.0287 H 1 noname 0.0626 44 H16 -2.4435 -5.0049 4.3493 H 1 noname 0.0626 45 H17 -0.9532 -7.2080 -0.4778 H 1 noname 0.0639 46 H18 -0.4920 -5.6765 3.4450 H 1 noname 0.0639 47 H19 -6.5958 -4.1152 1.9914 H 1 noname 0.0622 48 H20 -4.5233 -5.7529 5.2879 H 1 noname 0.0622 49 H21 -6.6145 -5.3212 4.1086 H 1 noname 0.0622 50 H22 -0.5169 -9.4304 0.3538 H 1 noname 0.0631 51 H23 0.0200 -7.8785 4.2535 H 1 noname 0.0631 52 H24 0.1215 -11.1481 1.1713 H 1 noname 0.1313 53 H25 -0.8259 -12.3889 3.6515 H 1 noname 0.0432 54 H26 0.2167 -13.2207 2.4727 H 1 noname 0.0432 55 H27 -2.6089 -12.1971 1.9390 H 1 noname 0.0277 56 H28 -1.5663 -13.0289 0.7602 H 1 noname 0.0277 57 H29 -3.1714 -14.6080 1.7989 H 1 noname 0.0231 58 H30 -2.5381 -14.1923 3.4096 H 1 noname 0.0231 59 H31 -1.4955 -15.0241 2.2309 H 1 noname 0.0231 @BOND 1 8 1 1 2 1 39 1 3 2 25 2 4 3 6 1 5 3 7 1 6 3 10 1 7 11 4 1 8 4 13 1 9 4 14 1 10 5 25 1 11 5 26 1 12 5 52 1 13 6 8 1 14 6 29 1 15 6 30 1 16 7 9 1 17 7 31 1 18 7 32 1 19 8 9 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 38 1 28 12 15 2 29 12 16 1 30 13 17 2 31 13 18 1 32 14 40 1 33 14 41 1 34 14 42 1 35 15 19 1 36 15 43 1 37 16 20 2 38 16 44 1 39 17 22 1 40 17 45 1 41 18 23 2 42 18 46 1 43 19 21 2 44 19 47 1 45 20 21 1 46 20 48 1 47 21 49 1 48 22 24 2 49 22 50 1 50 23 24 1 51 23 51 1 52 24 25 1 53 26 27 1 54 26 53 1 55 26 54 1 56 27 28 1 57 27 55 1 58 27 56 1 59 28 57 1 60 28 58 1 61 28 59 1 @SUBSTRUCTURE 1 noname 1