@MOLECULE **** 44 46 1 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4554 -0.7273 4.0584 C.3 1 **** 0.0000 2 C 0.0081 0.4104 3.1581 C.3 1 **** 0.0000 3 C 0.8704 -0.1133 2.0196 C.3 1 **** 0.0000 4 N 0.8814 0.8269 0.8847 N.am 1 **** 0.0000 5 C -0.2367 1.7898 1.0325 C.3 1 **** 0.0000 6 S -1.3869 1.1679 2.3071 S.3 1 **** 0.0000 7 C -0.6704 1.4837 -0.4027 C.3 1 **** 0.0000 8 C 0.2095 0.2322 -0.2998 C.2 1 **** 0.0000 9 O 0.3128 -0.7998 -0.9191 O.2 1 **** 0.0000 10 N -2.0867 1.2210 -0.5686 N.am 1 **** 0.0000 11 C -2.5891 0.9351 -1.8095 C.2 1 **** 0.0000 12 O -3.7691 0.7163 -1.9477 O.2 1 **** 0.0000 13 C -1.6690 0.8934 -3.0048 C.3 1 **** 0.0000 14 C -0.6200 -0.1527 -2.7898 C.ar 1 **** 0.0000 15 C 0.7284 0.2042 -2.7764 C.ar 1 **** 0.0000 16 C 1.7058 -0.7706 -2.5762 C.ar 1 **** 0.0000 17 C 1.3348 -2.1022 -2.3892 C.ar 1 **** 0.0000 18 C -0.0135 -2.4590 -2.4026 C.ar 1 **** 0.0000 19 C -0.9909 -1.4842 -2.6029 C.ar 1 **** 0.0000 20 O 2.2843 -3.0490 -2.1947 O.3 1 **** 0.0000 21 N -2.4279 0.5749 -4.1840 N.3 1 **** 0.0000 22 C 2.2826 -0.2998 2.5176 C.2 1 **** 0.0000 23 O 2.5020 -1.0358 3.4500 O.2 1 **** 0.0000 24 O 3.2918 0.3502 1.9265 O.3 1 **** 0.0000 25 C 0.7486 1.3804 4.0692 C.3 1 **** 0.0000 26 H -0.1282 -0.5306 5.1039 H 1 **** 0.0000 27 H -1.5657 -0.7975 4.0248 H 1 **** 0.0000 28 H -0.0113 -1.6846 3.7047 H 1 **** 0.0000 29 H 0.4460 -1.0816 1.6717 H 1 **** 0.0000 30 H -0.0946 2.8513 1.3355 H 1 **** 0.0000 31 H -0.5596 2.2224 -1.2279 H 1 **** 0.0000 32 H -2.7038 1.2490 0.2330 H 1 **** 0.0000 33 H -1.1830 1.8864 -3.1336 H 1 **** 0.0000 34 H 1.0209 1.2543 -2.9237 H 1 **** 0.0000 35 H 2.7691 -0.4893 -2.5657 H 1 **** 0.0000 36 H -0.3060 -3.5091 -2.2551 H 1 **** 0.0000 37 H -2.0543 -1.7656 -2.6135 H 1 **** 0.0000 38 H 1.8370 -3.9050 -2.0852 H 1 **** 0.0000 39 H -1.8056 0.5468 -4.9916 H 1 **** 0.0000 40 H -2.7911 -0.3753 -4.1082 H 1 **** 0.0000 41 H 4.0976 0.0860 2.4015 H 1 **** 0.0000 42 H 0.7408 0.9906 5.1117 H 1 **** 0.0000 43 H 1.8005 1.4860 3.7210 H 1 **** 0.0000 44 H 0.2460 2.3731 4.0407 H 1 **** 0.0000 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 6 1 7 2 25 1 8 3 4 1 9 3 22 1 10 3 29 1 11 4 5 1 12 4 8 1 13 5 6 1 14 5 7 1 15 5 30 1 16 7 8 1 17 7 10 1 18 7 31 1 19 8 9 2 20 10 11 1 21 10 32 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 21 1 26 13 33 1 27 14 15 1 28 14 19 2 29 15 16 2 30 15 34 1 31 16 17 1 32 16 35 1 33 17 18 2 34 17 20 1 35 18 19 1 36 18 36 1 37 19 37 1 38 20 38 1 39 21 39 1 40 21 40 1 41 22 23 2 42 22 24 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1