@MOLECULE 76960836 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0652 -2.6116 5.8313 O.2 1 noname -0.2500 2 O2 -1.5464 5.8964 6.6846 O.2 1 noname -0.2962 3 O3 -2.6010 7.0052 2.7925 O.3 1 noname -0.2138 4 O4 -1.8302 9.0739 2.6911 O.2 1 noname -0.2494 5 O5 1.1533 10.0089 8.4092 O.3 1 noname -0.2189 6 O6 0.9638 11.0914 6.4806 O.2 1 noname -0.2559 7 N1 0.5618 -1.5912 5.0561 N.3 1 noname -0.0915 8 N2 0.5345 0.4946 4.3515 N.3 1 noname -0.1217 9 N3 2.6555 -2.6326 6.5796 N.3 1 noname -0.1374 10 N4 1.1308 -3.8101 7.8821 N.3 1 noname -0.0083 11 N5 -1.1823 -3.7708 7.4851 N.2 1 noname -0.1552 12 N6 -0.3344 -5.0842 9.1913 N.3 1 noname -0.1233 13 N7 -0.7094 6.7525 4.7993 N.3 1 noname -0.0694 14 C1 1.9010 -1.3268 4.5895 C.3 1 noname 0.0421 15 C2 1.9139 0.2035 4.5256 C.3 1 noname 0.0217 16 C3 -0.3459 -0.6339 4.5271 C.3 1 noname 0.0604 17 C4 3.0712 -1.8476 5.4643 C.3 1 noname 0.0183 18 C5 0.2719 -2.4805 6.0658 C.2 1 noname 0.0006 19 C6 1.3647 -2.9706 6.8400 C.2 1 noname -0.1072 20 C7 0.1480 1.7965 4.4610 C.2 1 noname -0.0151 21 C8 -1.0194 -2.9348 6.4341 C.2 1 noname 0.1345 22 C9 -0.4343 2.0822 5.7066 C.2 1 noname -0.0506 23 C10 0.4525 2.8432 3.5700 C.2 1 noname -0.0506 24 C11 -0.1219 -4.2154 8.1959 C.2 1 noname -0.0790 25 C12 -0.8261 3.3641 6.0427 C.2 1 noname -0.0188 26 C13 0.1370 4.1666 3.9264 C.2 1 noname -0.0188 27 C14 -0.5056 4.4371 5.1723 C.2 1 noname -0.0426 28 C15 -0.9151 5.7056 5.6148 C.2 1 noname 0.0079 29 C16 -1.5159 7.9162 4.7861 C.3 1 noname 0.1007 30 C17 -0.6301 9.0794 5.2964 C.3 1 noname -0.0184 31 C18 0.0093 8.8748 6.6803 C.3 1 noname 0.0355 32 C19 -1.9772 8.0487 3.3905 C.2 1 noname 0.1440 33 C20 0.7357 10.0519 7.1454 C.2 1 noname 0.1348 34 H1 2.0104 -1.7532 3.5854 H 1 noname 0.0498 35 H2 2.2757 0.6495 5.4779 H 1 noname 0.0452 36 H3 2.4895 0.5882 3.7040 H 1 noname 0.0452 37 H4 -0.7919 -0.9794 3.5852 H 1 noname 0.0609 38 H5 -1.1478 -0.4460 5.2774 H 1 noname 0.0609 39 H6 3.6659 -1.0042 5.8151 H 1 noname 0.0449 40 H7 3.6976 -2.4517 4.8079 H 1 noname 0.0449 41 H8 3.2161 -3.4213 6.6468 H 1 noname 0.1292 42 H9 1.8800 -4.1450 8.4109 H 1 noname 0.1377 43 H10 -0.5831 1.3509 6.4203 H 1 noname 0.0639 44 H11 0.9106 2.6547 2.6752 H 1 noname 0.0639 45 H12 -1.3215 3.4978 6.9310 H 1 noname 0.0631 46 H13 0.3940 4.9065 3.2592 H 1 noname 0.0631 47 H14 0.5138 -5.3305 9.5921 H 1 noname 0.1268 48 H15 -0.9023 -4.6743 9.8625 H 1 noname 0.1268 49 H16 -2.4286 7.8209 5.3979 H 1 noname 0.0578 50 H17 -0.0110 6.6701 4.1289 H 1 noname 0.1322 51 H18 -1.2083 10.0034 5.2963 H 1 noname 0.0293 52 H19 0.2018 9.2154 4.6053 H 1 noname 0.0293 53 H20 -0.7643 8.6161 7.4033 H 1 noname 0.0373 54 H21 0.6578 7.9990 6.7001 H 1 noname 0.0373 55 H22 -2.9381 7.1286 1.8893 H 1 noname 0.2213 56 H23 1.6487 10.7739 8.7342 H 1 noname 0.2213 @BOND 1 1 21 2 2 2 28 2 3 3 32 1 4 3 55 1 5 4 32 2 6 5 33 1 7 5 56 1 8 6 33 2 9 7 14 1 10 7 16 1 11 7 18 1 12 8 15 1 13 8 16 1 14 8 20 1 15 9 17 1 16 9 19 1 17 9 41 1 18 10 19 1 19 10 24 1 20 10 42 1 21 11 21 1 22 11 24 2 23 12 24 1 24 12 47 1 25 12 48 1 26 13 28 1 27 29 13 1 28 13 50 1 29 14 15 1 30 14 17 1 31 14 34 1 32 15 35 1 33 15 36 1 34 16 37 1 35 16 38 1 36 17 39 1 37 17 40 1 38 18 19 2 39 18 21 1 40 20 22 2 41 20 23 1 42 22 25 1 43 22 43 1 44 23 26 2 45 23 44 1 46 25 27 2 47 25 45 1 48 26 27 1 49 26 46 1 50 27 28 1 51 29 30 1 52 29 32 1 53 29 49 1 54 30 31 1 55 30 51 1 56 30 52 1 57 31 33 1 58 31 53 1 59 31 54 1 @SUBSTRUCTURE 1 noname 1