REMARK Name = BDB007450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.714 -0.974 0.964 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.194 0.277 0.248 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.118 1.480 0.306 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.312 1.979 -0.985 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.103 3.076 -1.260 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -3.732 3.684 -0.178 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.571 3.189 1.122 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.201 3.784 2.145 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -4.513 4.751 -0.394 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.633 1.197 -1.898 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.635 1.318 -2.901 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.768 2.076 1.377 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.990 0.133 -1.281 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.332 -0.709 -1.868 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.246 0.435 0.836 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.609 -0.988 1.352 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.563 -1.874 1.103 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.367 -2.354 0.214 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.436 1.532 1.877 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.961 2.771 1.465 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.132 3.812 2.378 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.773 5.316 1.845 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.784 3.642 3.714 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.258 2.423 4.138 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.082 1.378 3.227 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.861 -1.544 0.643 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.019 -0.847 0.926 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.991 -0.042 1.540 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.830 -2.519 -0.104 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.283 -1.187 0.300 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.369 -0.627 -1.119 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.679 -1.030 -1.797 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.768 -0.418 -1.097 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.799 0.502 -1.433 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.732 -0.579 -3.262 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.731 0.851 -3.312 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.751 1.094 -4.255 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.066 -1.634 0.606 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -2.302 -3.521 -1.001 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.382 -2.489 -0.658 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.685 -1.627 -1.894 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.685 -3.274 -0.344 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10