@MOLECULE 71351377 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.7844 -1.6944 2.1951 O.3 1 noname -0.3483 2 O2 4.1882 0.3004 -0.4607 O.3 1 noname -0.3740 3 O3 5.3326 -2.0983 0.0415 O.3 1 noname -0.3873 4 O4 4.6602 -0.9088 4.1625 O.3 1 noname -0.3934 5 N1 1.4789 0.0028 1.0675 N.3 1 noname 0.0259 6 N2 -2.7040 1.7271 1.0260 N.3 1 noname -0.0909 7 N3 0.2285 1.8706 1.0657 N.2 1 noname -0.2169 8 N4 -0.4065 -1.6111 1.1110 N.2 1 noname -0.2427 9 N5 -2.5150 -0.6114 1.2081 N.2 1 noname -0.2555 10 C1 3.9950 -0.2275 0.8455 C.3 1 noname 0.1289 11 C2 2.6082 -0.8924 1.0107 C.3 1 noname 0.1592 12 C3 4.9753 -1.3474 1.2035 C.3 1 noname 0.1129 13 C4 4.1378 -2.2061 2.1876 C.3 1 noname 0.1117 14 C5 -3.6189 1.7847 -0.0461 C.3 1 noname 0.0128 15 C6 -4.3697 3.1425 0.1347 C.3 1 noname -0.0373 16 C7 -2.9108 1.4970 -1.4455 C.3 1 noname -0.0373 17 C8 -3.4115 2.3912 -2.6273 C.3 1 noname -0.0518 18 C9 -3.8229 4.2755 -0.7918 C.3 1 noname -0.0518 19 C10 -3.5917 3.8963 -2.2849 C.3 1 noname -0.0532 20 C11 4.6720 -2.2270 3.6345 C.3 1 noname 0.0722 21 C12 0.1833 -0.3737 1.1307 C.2 1 noname 0.1245 22 C13 -0.5646 0.7894 1.1723 C.2 1 noname 0.0271 23 C14 -1.9626 0.6453 1.2088 C.2 1 noname 0.0743 24 C15 1.4719 1.3650 1.0086 C.2 1 noname -0.0361 25 C16 5.4753 0.8943 -0.5455 C.3 1 noname 0.0363 26 C17 -1.7676 -1.7461 1.1499 C.2 1 noname 0.0508 27 H1 4.1047 0.5828 1.5736 H 1 noname 0.0677 28 H2 2.4380 -1.5705 0.1640 H 1 noname 0.0853 29 H3 5.8969 -0.9163 1.6104 H 1 noname 0.0657 30 H4 4.1203 -3.2451 1.8501 H 1 noname 0.0656 31 H5 -4.3462 0.9877 0.1088 H 1 noname 0.0468 32 H6 -5.4330 2.9981 -0.0568 H 1 noname 0.0282 33 H7 -4.3207 3.4585 1.1767 H 1 noname 0.0282 34 H8 -3.0358 0.4462 -1.7067 H 1 noname 0.0282 35 H9 -1.8592 1.7472 -1.3057 H 1 noname 0.0282 36 H10 -4.4823 5.1415 -0.7348 H 1 noname 0.0267 37 H11 -2.8347 4.5160 -0.3997 H 1 noname 0.0267 38 H12 -4.3493 1.9916 -3.0133 H 1 noname 0.0267 39 H13 -2.7227 2.2945 -3.4666 H 1 noname 0.0267 40 H14 -4.3931 4.3141 -2.8942 H 1 noname 0.0266 41 H15 -2.6774 4.4172 -2.5692 H 1 noname 0.0266 42 H16 4.0386 -2.8692 4.2464 H 1 noname 0.0591 43 H17 5.6920 -2.6113 3.6397 H 1 noname 0.0591 44 H18 -2.1330 2.5109 1.0062 H 1 noname 0.1300 45 H19 2.3142 1.9349 0.9303 H 1 noname 0.1016 46 H20 5.9595 -2.8088 0.2917 H 1 noname 0.2106 47 H21 5.6235 1.2989 -1.5467 H 1 noname 0.0529 48 H22 5.5535 1.6982 0.1865 H 1 noname 0.0529 49 H23 6.2369 0.1417 -0.3414 H 1 noname 0.0529 50 H24 4.9996 -0.9221 5.0817 H 1 noname 0.2101 51 H25 -2.2068 -2.6666 1.1357 H 1 noname 0.1062 @BOND 1 1 11 1 2 1 13 1 3 10 2 1 4 2 25 1 5 12 3 1 6 3 46 1 7 4 20 1 8 4 50 1 9 11 5 1 10 5 21 1 11 5 24 1 12 6 14 1 13 6 23 1 14 6 44 1 15 7 22 1 16 7 24 2 17 8 21 2 18 8 26 1 19 9 23 1 20 9 26 2 21 10 11 1 22 10 12 1 23 10 27 1 24 11 28 1 25 12 13 1 26 12 29 1 27 13 20 1 28 13 30 1 29 14 15 1 30 14 16 1 31 14 31 1 32 15 18 1 33 15 32 1 34 15 33 1 35 16 17 1 36 16 34 1 37 16 35 1 38 17 19 1 39 17 38 1 40 17 39 1 41 18 19 1 42 18 36 1 43 18 37 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 21 22 1 49 22 23 2 50 24 45 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1