REMARK Name = BDB013513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.841 -2.457 -1.069 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.183 -1.307 -0.595 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.850 -0.667 -1.315 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.249 -1.199 -2.556 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.320 -0.567 -3.400 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.626 -2.365 -3.018 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.389 -2.989 -2.283 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.941 -3.124 -0.240 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 2.793 -2.167 0.638 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.595 -1.098 -0.116 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 4.307 1.782 1.965 0.00 0.00 -0.252 N ATOM 12 N LIG 1 5.250 0.913 2.371 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 5.099 -0.197 1.659 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 4.044 -0.016 0.802 0.00 0.00 +0.083 A ATOM 15 C LIG 1 3.526 1.249 0.985 0.00 0.00 +0.133 A BRANCH 11 17 ATOM 16 C LIG 1 5.231 4.063 2.027 0.00 0.00 +0.029 C ATOM 17 C LIG 1 4.202 3.089 2.573 0.00 0.00 +0.142 C ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 2.833 -4.176 -0.947 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 3.684 -3.690 -2.100 0.00 0.00 +0.305 C ATOM 20 O LIG 1 3.503 -2.674 -2.750 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 4.689 -4.552 -2.392 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 4.747 -5.330 -1.810 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -1.447 0.598 -0.723 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -1.919 0.430 0.675 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 -2.019 1.844 1.608 0.00 0.00 +0.065 S ATOM 26 O LIG 1 -2.416 1.498 2.955 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -0.803 2.602 1.370 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -3.347 2.737 0.865 0.00 0.00 +0.150 A ATOM 29 C LIG 1 -4.607 2.165 0.754 0.00 0.00 +0.165 A ATOM 30 C LIG 1 -5.611 2.937 0.193 0.00 0.00 +0.158 A ATOM 31 N LIG 1 -5.422 4.189 -0.286 0.00 0.00 -0.260 NA ATOM 32 C LIG 1 -4.183 4.713 -0.166 0.00 0.00 +0.113 A ATOM 33 O LIG 1 -4.921 0.918 1.202 0.00 0.00 -0.484 OA ATOM 34 C LIG 1 -4.374 -0.108 0.355 0.00 0.00 +0.186 C ATOM 35 C LIG 1 -5.367 -1.270 0.389 0.00 0.00 +0.053 C ATOM 36 C LIG 1 -3.119 4.034 0.400 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -3.004 -0.575 0.877 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10