REMARK Name = BDB011831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.994 -1.217 -0.359 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.681 -1.655 0.298 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.693 -2.435 1.257 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.491 -1.127 -0.242 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.495 -0.265 -1.379 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.351 0.863 -1.471 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.305 1.668 -2.622 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.594 1.389 -3.657 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.448 0.293 -3.552 0.00 0.00 +0.021 A ATOM 10 N LIG 1 -1.226 1.220 -0.405 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -1.354 2.520 0.116 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -2.344 2.836 0.775 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 1.395 -0.528 -2.423 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -2.228 0.240 0.030 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -3.416 -3.217 -0.577 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -3.071 -2.082 0.134 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -3.124 -2.168 1.143 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -2.999 -3.444 -1.712 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -4.336 -4.194 0.191 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -3.449 -5.256 0.839 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -6.228 -5.711 -0.178 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -5.336 -4.722 -0.754 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -4.845 -5.109 -1.564 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 8 24 ATOM 24 C LIG 1 0.637 2.228 -4.818 0.00 0.00 +0.099 C ATOM 25 N LIG 1 0.678 2.922 -5.746 0.00 0.00 -0.191 NA ENDBRANCH 8 24 BRANCH 4 26 ATOM 26 C LIG 1 1.767 -1.410 0.436 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 2.461 -0.143 0.945 0.00 0.00 +0.020 A ATOM 28 C LIG 1 3.695 0.338 0.389 0.00 0.00 -0.009 A ATOM 29 C LIG 1 4.241 1.566 0.862 0.00 0.00 -0.003 A ATOM 30 C LIG 1 5.443 2.060 0.285 0.00 0.00 +0.026 A ATOM 31 C LIG 1 6.113 1.360 -0.718 0.00 0.00 +0.016 A ATOM 32 C LIG 1 5.606 0.152 -1.164 0.00 0.00 +0.002 A ATOM 33 BR LIG 1 6.239 3.713 0.812 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 3.563 2.243 1.896 0.00 0.00 +0.013 A ATOM 35 C LIG 1 2.385 1.755 2.457 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.422 -0.346 -0.618 0.00 0.00 +0.009 A ATOM 37 C LIG 1 1.827 0.575 1.989 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 0.664 0.039 2.475 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 0.023 0.690 3.566 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 40 ATOM 40 C LIG 1 -0.216 3.475 -0.148 0.00 0.00 +0.261 C BRANCH 40 41 ATOM 41 S LIG 1 -0.126 4.746 1.087 0.00 0.00 -0.025 S ATOM 42 O LIG 1 -1.193 5.703 0.872 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 0.112 4.146 2.386 0.00 0.00 -0.174 OA ATOM 44 C LIG 1 1.379 5.576 0.638 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 11 40 TORSDOF 9