REMARK Name = BDB035666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.780 -0.935 0.335 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.357 -1.731 0.506 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.496 -2.847 0.972 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.497 -0.967 -0.014 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.032 0.254 -0.484 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.917 1.162 -1.026 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.274 0.826 -1.089 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.743 -0.421 -0.612 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 1.381 2.683 -1.616 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.832 -1.333 -0.060 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.442 0.341 -0.291 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.500 -0.670 0.809 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -3.168 -0.377 0.449 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -2.111 -1.265 0.712 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.420 -2.468 1.353 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.733 -2.775 1.723 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.767 -1.883 1.454 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -5.643 0.290 0.499 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 19 C LIG 1 -6.145 -1.224 -2.182 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -5.782 0.161 -2.047 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -5.553 0.864 -0.890 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -5.216 2.098 -1.216 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -5.230 2.203 -2.585 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -5.570 1.033 -3.070 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -5.777 1.405 1.552 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.602 2.349 1.944 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -5.231 2.430 3.355 0.00 0.00 +0.167 C ATOM 28 F LIG 1 -4.365 2.474 4.391 0.00 0.00 -0.245 F ATOM 29 C LIG 1 -5.865 1.048 3.063 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 30 ATOM 30 C LIG 1 5.219 -0.750 -0.682 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 5.956 0.066 0.276 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 5.615 -0.158 1.212 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.423 0.090 0.171 0.00 0.00 +0.017 C ATOM 34 C LIG 1 8.069 -1.183 -0.431 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.933 -0.246 -1.308 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.861 0.850 -1.109 0.00 0.00 +0.022 C ATOM 37 C LIG 1 8.046 0.601 1.466 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7