REMARK Name = BDB006310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.615 1.380 -0.335 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.667 1.456 0.504 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.879 2.457 1.187 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.460 0.298 0.586 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.509 -0.660 -0.559 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -0.258 -0.693 -1.479 0.00 0.00 +0.045 C ATOM 7 C LIG 1 0.276 0.723 -1.676 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.121 2.811 -0.621 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.835 -2.086 -0.102 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.899 -2.789 -0.692 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.195 -4.094 -0.293 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.430 -4.707 0.696 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.800 -6.313 1.190 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.368 -4.029 1.288 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.068 -2.724 0.888 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 -0.548 -1.361 -2.824 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.039 -2.602 -3.120 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.234 -3.244 -4.328 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.485 -4.770 -4.666 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.090 -2.662 -5.260 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.677 -1.429 -4.981 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.410 -0.784 -3.771 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 1.643 0.650 0.566 0.00 0.00 +0.112 C BRANCH 23 26 ATOM 24 N LIG 1 4.015 0.432 0.941 0.00 0.00 -0.285 N ATOM 25 H LIG 1 3.719 0.592 1.896 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 3.026 0.438 -0.031 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.191 0.229 -1.226 0.00 0.00 -0.275 OA BRANCH 24 32 ATOM 28 C LIG 1 7.596 0.092 1.807 0.00 0.00 +0.136 A ATOM 29 C LIG 1 8.197 -0.082 0.557 0.00 0.00 +0.100 A ATOM 30 C LIG 1 7.395 -0.088 -0.590 0.00 0.00 +0.020 A ATOM 31 C LIG 1 6.007 0.066 -0.490 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.402 0.250 0.754 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.209 0.274 1.900 0.00 0.00 +0.069 A BRANCH 28 35 ATOM 34 C LIG 1 8.204 -0.951 3.772 0.00 0.00 +0.277 C ATOM 35 O LIG 1 8.351 0.206 2.946 0.00 0.00 -0.494 OA ENDBRANCH 28 35 BRANCH 29 36 ATOM 36 C LIG 1 9.653 -0.242 0.363 0.00 0.00 +0.340 C ATOM 37 O LIG 1 10.285 0.163 -0.597 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 10.238 -0.986 1.317 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 11.179 -1.014 1.046 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 4 40 ATOM 40 C LIG 1 -2.667 0.339 1.462 0.00 0.00 +0.101 C BRANCH 40 41 ATOM 41 C LIG 1 -2.409 0.914 2.841 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -1.424 0.255 3.777 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -2.894 0.200 4.082 0.00 0.00 +0.006 C ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 -3.983 0.821 0.838 0.00 0.00 +0.189 C BRANCH 44 45 ATOM 45 S LIG 1 -3.970 2.423 0.068 0.00 0.00 -0.024 S ATOM 46 O LIG 1 -3.789 3.424 1.100 0.00 0.00 -0.174 OA ATOM 47 O LIG 1 -3.083 2.348 -1.082 0.00 0.00 -0.174 OA BRANCH 45 48 ATOM 48 C LIG 1 -5.664 2.656 -0.597 0.00 0.00 +0.080 C ATOM 49 C LIG 1 -5.716 4.036 -1.276 0.00 0.00 +0.035 C ATOM 50 C LIG 1 -5.991 1.576 -1.638 0.00 0.00 +0.035 C ATOM 51 C LIG 1 -6.699 2.618 0.536 0.00 0.00 +0.035 C ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 4 40 TORSDOF 13