REMARK Name = BDB016541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.395 0.898 0.612 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.088 0.603 0.126 0.00 0.00 +0.059 A ATOM 3 C LIG 1 0.092 -0.485 -0.731 0.00 0.00 +0.065 A ATOM 4 C LIG 1 1.354 -0.808 -1.260 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.460 -0.042 -0.906 0.00 0.00 +0.106 A ATOM 6 C LIG 1 2.312 1.045 -0.048 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -1.062 -1.321 -1.088 0.00 0.00 +0.265 A ATOM 8 O LIG 1 -0.915 -2.215 -1.917 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -2.258 -1.043 -0.450 0.00 0.00 -0.256 N ATOM 10 C LIG 1 1.048 1.357 0.467 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.481 0.066 0.351 0.00 0.00 +0.333 A ATOM 12 O LIG 1 -3.599 0.306 0.812 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 13 ATOM 13 S LIG 1 4.061 -0.412 -1.579 0.00 0.00 +0.059 S ATOM 14 O LIG 1 3.885 -1.327 -2.685 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 4.769 0.840 -1.728 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 4.725 -1.330 -0.309 0.00 0.00 -0.184 NA ATOM 17 H LIG 1 4.662 -2.314 -0.582 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 6.096 -0.959 0.122 0.00 0.00 +0.037 C ATOM 19 C LIG 1 7.266 -1.155 -0.812 0.00 0.00 +0.025 C ATOM 20 C LIG 1 7.092 -2.074 0.360 0.00 0.00 +0.025 C ATOM 21 C LIG 1 6.130 0.191 1.099 0.00 0.00 +0.029 C ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 13 BRANCH 1 22 ATOM 22 C LIG 1 -1.664 2.106 1.404 0.00 0.00 +0.171 C BRANCH 22 26 ATOM 23 C LIG 1 -1.595 6.431 -1.708 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -1.989 5.254 -0.888 0.00 0.00 +0.076 A ATOM 25 S LIG 1 -0.797 4.313 -0.100 0.00 0.00 -0.075 S ATOM 26 C LIG 1 -2.018 3.269 0.518 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.261 3.730 0.103 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -4.600 3.164 0.420 0.00 0.00 +0.066 C ATOM 29 N LIG 1 -3.226 4.856 -0.707 0.00 0.00 -0.249 NA ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 9 30 ATOM 30 C LIG 1 -3.387 -1.928 -0.720 0.00 0.00 +0.170 C BRANCH 30 31 ATOM 31 C LIG 1 -3.418 -3.034 0.283 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -2.795 -4.265 0.214 0.00 0.00 +0.139 A ATOM 33 C LIG 1 -1.928 -4.935 -0.774 0.00 0.00 +0.089 C ATOM 34 O LIG 1 -3.072 -4.980 1.333 0.00 0.00 -0.359 OA ATOM 35 N LIG 1 -3.902 -4.250 2.155 0.00 0.00 -0.083 NA ATOM 36 C LIG 1 -4.124 -3.094 1.520 0.00 0.00 +0.086 A ATOM 37 C LIG 1 -5.013 -2.085 2.146 0.00 0.00 +0.069 C ENDBRANCH 30 31 ENDBRANCH 9 30 TORSDOF 7