REMARK Name = BDB036733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.137 -0.227 -0.632 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.356 -0.915 -1.291 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.704 -2.182 -0.730 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.611 -3.119 -0.682 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.544 -2.551 0.155 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.010 -1.244 -0.506 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.159 -0.664 0.178 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.176 -0.548 1.518 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.338 -0.008 1.855 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.058 0.224 0.709 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.318 -0.199 -0.373 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.381 0.821 0.700 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.002 1.145 1.917 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.273 1.719 1.930 0.00 0.00 +0.162 A ATOM 15 F LIG 1 7.843 2.018 3.105 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.943 1.980 0.745 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.164 2.532 0.765 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.337 1.665 -0.461 0.00 0.00 +0.162 A ATOM 19 F LIG 1 7.970 1.911 -1.616 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.066 1.090 -0.495 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.589 0.019 -1.324 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.344 0.241 -0.156 0.00 0.00 -0.272 N ATOM 23 C LIG 1 -2.919 -0.221 1.171 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -2.830 0.585 -2.398 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.565 1.024 -0.195 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -5.344 1.128 -1.359 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -6.527 1.874 -1.376 0.00 0.00 +0.044 A ATOM 28 CL LIG 1 -7.456 1.968 -2.823 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -6.971 2.531 -0.237 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -6.221 2.429 0.926 0.00 0.00 +0.044 A ATOM 31 CL LIG 1 -6.752 3.232 2.354 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -5.038 1.683 0.954 0.00 0.00 +0.043 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 34 ATOM 33 C LIG 1 0.041 2.131 -0.996 0.00 0.00 +0.194 C ATOM 34 O LIG 1 0.338 0.829 -1.491 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 0.077 -2.332 1.494 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 0.813 -1.924 2.002 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 -1.161 -4.420 -0.087 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 -2.142 -4.965 -0.972 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -2.803 -4.257 -1.100 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8