REMARK Name = BDB036772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.244 0.850 1.982 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.147 1.709 1.062 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -2.653 1.551 1.417 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -2.772 1.387 2.952 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.956 0.189 3.498 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.955 -0.241 2.561 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.347 0.540 0.631 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.762 -0.020 -0.448 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.643 -0.829 -1.017 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.828 -0.720 -0.336 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -4.668 0.187 0.687 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -6.028 -1.458 -0.683 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.102 -2.115 -1.919 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -7.240 -2.841 -2.257 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -7.296 -3.465 -3.442 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -8.319 -2.934 -1.385 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -8.261 -2.286 -0.154 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -7.119 -1.555 0.197 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 20 ATOM 19 N LIG 1 1.134 -0.649 0.425 0.00 0.00 -0.301 N ATOM 20 C LIG 1 1.060 0.478 1.230 0.00 0.00 +0.247 C ATOM 21 O LIG 1 2.031 1.241 1.323 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.071 -1.607 0.169 0.00 0.00 +0.132 C BRANCH 19 23 ATOM 23 C LIG 1 2.401 -0.910 -0.270 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 2.553 -0.067 -1.551 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 3.711 -0.485 -2.361 0.00 0.00 -0.331 N ATOM 26 C LIG 1 3.470 -1.570 -3.312 0.00 0.00 +0.129 C BRANCH 25 30 ATOM 27 C LIG 1 7.697 0.465 -1.193 0.00 0.00 +0.120 A ATOM 28 C LIG 1 6.610 1.075 -0.578 0.00 0.00 +0.047 A ATOM 29 C LIG 1 5.297 0.768 -0.970 0.00 0.00 +0.026 A ATOM 30 C LIG 1 5.014 -0.168 -1.978 0.00 0.00 +0.030 A ATOM 31 C LIG 1 6.138 -0.749 -2.595 0.00 0.00 +0.026 A ATOM 32 C LIG 1 7.456 -0.446 -2.212 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 10.055 0.196 -1.279 0.00 0.00 +0.277 C ATOM 34 O LIG 1 8.921 0.839 -0.712 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 2 35 ATOM 35 O LIG 1 -0.788 3.096 1.292 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 -0.816 3.874 0.097 0.00 0.00 +0.194 C ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -4.117 1.455 3.423 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -4.102 1.551 4.393 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -2.767 -1.044 3.915 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -3.381 -1.678 2.802 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -2.668 -1.882 2.167 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12