REMARK Name = BDB012565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.314 -0.838 -0.728 0.00 0.00 +0.064 A ATOM 2 C LIG 1 1.954 -0.556 -0.571 0.00 0.00 +0.081 A ATOM 3 C LIG 1 0.666 -1.185 -0.545 0.00 0.00 +0.255 C ATOM 4 N LIG 1 -0.281 -0.133 -0.342 0.00 0.00 -0.253 N ATOM 5 C LIG 1 0.400 1.202 -0.194 0.00 0.00 +0.159 C ATOM 6 O LIG 1 0.494 -2.385 -0.695 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 1.805 0.784 -0.382 0.00 0.00 +0.058 A ATOM 8 N LIG 1 3.021 1.378 -0.408 0.00 0.00 -0.349 N ATOM 9 C LIG 1 3.313 2.780 -0.236 0.00 0.00 +0.148 C ATOM 10 C LIG 1 3.960 0.385 -0.622 0.00 0.00 +0.109 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.667 -0.301 -0.343 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.267 -1.510 -0.347 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -3.654 -1.608 -0.336 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.500 -0.516 -0.321 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.749 -0.926 -0.308 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -5.741 -2.301 -0.315 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.916 0.789 -0.328 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.755 2.041 -0.326 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -4.487 -2.706 -0.332 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -4.016 -4.109 -0.346 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.562 0.870 -0.344 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 0.176 1.873 1.152 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.226 1.152 2.358 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.031 1.795 3.583 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.209 3.166 3.615 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.448 3.958 5.123 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.253 3.900 2.433 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.058 3.258 1.208 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 29 C LIG 1 5.471 -3.832 -1.307 0.00 0.00 +0.109 C ATOM 30 C LIG 1 5.203 -2.363 -1.095 0.00 0.00 +0.214 C ATOM 31 N LIG 1 3.858 -2.089 -0.943 0.00 0.00 -0.284 N ATOM 32 H LIG 1 3.192 -2.853 -0.985 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.128 -1.558 -1.048 0.00 0.00 -0.276 OA ENDBRANCH 1 31 TORSDOF 3