REMARK Name = BDB018034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.356 0.045 0.152 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.930 -0.976 1.017 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.524 -1.984 1.369 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.508 -0.688 1.440 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.533 -1.367 0.546 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.694 -0.337 0.522 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.521 -0.392 -0.746 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.853 -0.668 -0.422 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.845 -0.786 -1.373 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.467 -0.624 -2.705 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.134 -0.354 -3.058 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.657 -0.758 -3.944 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.001 -0.800 0.949 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.862 -0.997 1.437 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.147 -0.237 -2.073 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.081 0.970 0.871 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.791 -0.630 1.614 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.646 -0.689 2.826 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.344 0.791 1.120 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.313 1.027 -0.039 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -0.896 -2.804 0.876 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.234 -3.681 -0.169 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.212 -3.226 -1.432 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.590 -5.008 0.078 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.007 -6.059 -1.220 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.615 -5.489 1.384 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.287 -4.636 2.436 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.932 -3.306 2.185 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.043 0.230 -1.975 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.831 -0.766 -1.022 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.618 -0.828 -0.321 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.591 0.097 -0.553 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.822 1.094 -1.516 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.032 1.161 -2.220 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 7.554 1.179 -3.587 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.306 0.338 -2.743 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.200 -0.611 -2.416 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.970 -0.421 -2.991 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.539 2.183 0.214 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.155 3.429 1.009 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.839 3.628 2.390 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.883 5.136 2.068 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -1.855 4.746 0.576 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6