REMARK Name = BDB036563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.195 -1.571 1.142 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.710 -1.135 -0.106 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.129 -1.597 -1.296 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.046 -2.465 -1.176 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.496 -2.890 0.020 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.583 -3.721 -0.389 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.636 -3.833 -1.720 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.374 -3.030 -2.211 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.099 -2.448 1.214 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.320 -1.381 3.523 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -2.866 -1.081 2.243 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.785 -0.209 -0.096 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -4.291 -0.261 0.791 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.197 0.661 -1.045 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -3.385 1.171 -2.025 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -2.400 0.990 -2.164 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -4.003 2.033 -2.853 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -5.230 2.117 -2.338 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.406 1.298 -1.207 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -6.340 3.015 -2.943 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -6.024 4.453 -3.269 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -6.923 4.130 -2.113 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 1.535 -4.410 0.356 0.00 0.00 -0.196 N ATOM 24 H LIG 1 2.209 -4.912 -0.221 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 2.273 -3.797 1.732 0.00 0.00 +0.081 S ATOM 26 O LIG 1 1.305 -3.847 2.806 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 3.535 -4.497 1.878 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.668 -2.118 1.320 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.228 -1.041 2.090 0.00 0.00 +0.151 A ATOM 30 C LIG 1 2.510 0.273 1.692 0.00 0.00 +0.056 A ATOM 31 C LIG 1 3.266 0.529 0.543 0.00 0.00 -0.008 A ATOM 32 C LIG 1 3.746 -0.556 -0.200 0.00 0.00 +0.056 A ATOM 33 C LIG 1 3.468 -1.871 0.197 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 3.538 1.897 0.139 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.684 2.329 -1.164 0.00 0.00 +0.116 A ATOM 36 N LIG 1 3.903 3.676 -1.099 0.00 0.00 -0.274 N ATOM 37 C LIG 1 4.104 4.578 -2.207 0.00 0.00 +0.172 C ATOM 38 N LIG 1 3.917 4.156 0.156 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 3.686 3.076 0.907 0.00 0.00 +0.142 A ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 1.447 -1.192 3.201 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 2.248 -1.188 4.386 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 3.911 -2.913 -0.576 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 5.338 -2.998 -0.588 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10