REMARK Name = BDB030371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.611 2.976 0.704 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.557 2.167 1.843 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.550 2.166 2.602 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.630 1.355 2.203 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.524 0.624 3.325 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.809 1.315 1.442 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.858 2.126 0.284 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.775 2.954 -0.070 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.071 2.119 -0.575 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -5.187 1.935 -0.108 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.885 2.288 -1.921 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.706 2.117 -2.492 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.993 2.078 -2.350 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.885 0.461 1.770 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.787 0.781 1.395 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.918 -0.901 2.133 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.128 -1.452 2.591 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.227 -0.679 2.638 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.236 -2.778 2.999 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.106 -3.588 2.961 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -4.239 -5.573 3.557 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -2.886 -3.073 2.521 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -2.794 -1.735 2.117 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.578 3.814 0.299 0.00 0.00 +0.073 C BRANCH 24 29 ATOM 25 C LIG 1 2.410 1.523 -2.087 0.00 0.00 +0.139 A ATOM 26 N LIG 1 2.523 2.227 -3.224 0.00 0.00 -0.239 NA ATOM 27 C LIG 1 2.002 3.473 -3.203 0.00 0.00 +0.113 A ATOM 28 C LIG 1 1.375 4.033 -2.098 0.00 0.00 +0.024 A ATOM 29 C LIG 1 1.282 3.278 -0.926 0.00 0.00 -0.038 A ATOM 30 C LIG 1 1.842 1.997 -0.919 0.00 0.00 +0.049 A BRANCH 25 31 ATOM 31 N LIG 1 2.947 0.220 -2.206 0.00 0.00 -0.190 N ATOM 32 H LIG 1 3.416 0.207 -3.112 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 1.780 -0.984 -2.225 0.00 0.00 +0.110 S ATOM 34 O LIG 1 0.870 -0.836 -1.117 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 1.333 -1.130 -3.587 0.00 0.00 -0.138 OA BRANCH 33 36 ATOM 36 N LIG 1 2.769 -2.294 -1.920 0.00 0.00 -0.175 NA ATOM 37 H LIG 1 3.299 -2.574 -2.742 0.00 0.00 +0.149 HD BRANCH 36 38 ATOM 38 C LIG 1 3.468 -2.335 -0.626 0.00 0.00 +0.135 C BRANCH 38 39 ATOM 39 C LIG 1 4.017 -3.742 -0.371 0.00 0.00 +0.176 C BRANCH 39 41 ATOM 40 C LIG 1 6.030 -3.357 0.841 0.00 0.00 +0.194 C ATOM 41 O LIG 1 4.692 -3.839 0.885 0.00 0.00 -0.382 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 11