REMARK Name = BDB034080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.414 -0.075 -2.876 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.020 -0.458 -2.425 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.115 -1.486 -1.521 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.272 -1.679 -0.978 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.010 0.132 -2.858 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.380 -1.840 -0.881 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.571 -0.897 0.329 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.938 0.390 -0.025 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.253 0.516 -0.985 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.376 -1.228 1.495 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.467 1.299 0.980 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -4.953 0.936 1.200 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -5.660 0.390 0.357 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -5.486 1.327 2.401 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -4.882 1.418 3.208 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -6.425 0.994 2.581 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -3.373 2.769 0.542 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -1.992 3.441 0.682 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -0.910 2.774 -0.164 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -1.543 3.550 2.141 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.352 -3.317 -0.477 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.661 -3.861 0.112 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.860 -3.748 -0.835 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -6.126 -4.400 -0.274 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.979 -5.844 -0.138 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.837 -6.262 -1.056 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -6.844 -6.237 0.225 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.242 0.506 -1.811 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.417 1.503 -1.889 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.600 -0.119 -0.639 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.280 -1.276 -0.367 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.458 0.727 0.312 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 2.148 0.285 1.669 0.00 0.00 -0.304 N ATOM 34 H LIG 1 2.021 -0.713 1.806 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 1.684 1.156 2.622 0.00 0.00 +0.211 C ATOM 36 O LIG 1 1.628 2.370 2.451 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 1.289 0.498 3.915 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 3.930 0.530 -0.056 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 C LIG 1 4.839 1.423 0.730 0.00 0.00 +0.082 A ATOM 40 S LIG 1 4.963 3.093 0.352 0.00 0.00 -0.072 S ATOM 41 C LIG 1 6.087 3.302 1.638 0.00 0.00 +0.039 A ATOM 42 C LIG 1 6.313 2.067 2.249 0.00 0.00 +0.080 A ATOM 43 C LIG 1 7.211 1.996 3.332 0.00 0.00 +0.049 A ATOM 44 C LIG 1 7.843 3.160 3.772 0.00 0.00 +0.043 A ATOM 45 C LIG 1 7.605 4.384 3.155 0.00 0.00 +0.021 A ATOM 46 CL LIG 1 8.936 3.076 5.100 0.00 0.00 -0.083 Cl ATOM 47 C LIG 1 6.725 4.475 2.073 0.00 0.00 +0.018 A ATOM 48 N LIG 1 5.609 1.003 1.710 0.00 0.00 -0.244 NA ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.110 -1.109 -3.806 0.00 0.00 +0.015 C ATOM 50 C LIG 1 2.226 -0.409 -4.601 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 2.098 -3.458 -4.091 0.00 0.00 +0.004 C ATOM 52 C LIG 1 1.649 -2.376 -3.116 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 TORSDOF 19