REMARK Name = BDB013338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.374 -0.036 -0.631 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -1.274 0.800 0.194 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.788 0.493 0.003 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.030 -1.022 0.029 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.121 -1.841 -0.903 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.553 -1.721 -2.379 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.652 -1.391 -0.844 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.247 -2.193 -1.113 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.935 0.781 1.692 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.577 -0.388 2.384 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.298 -0.355 3.754 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.391 0.843 4.453 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.057 0.881 6.140 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.761 2.011 3.795 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.035 1.979 2.425 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.510 1.188 -1.151 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.913 1.310 -1.087 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.627 1.945 -2.105 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.338 2.075 -1.994 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.963 2.474 -3.206 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.577 2.364 -3.287 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.859 1.728 -2.268 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.040 0.387 -0.870 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 1.463 2.938 -0.424 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.211 1.822 -1.428 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.982 0.035 0.298 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 3.445 -0.051 -0.134 0.00 0.00 +0.168 C BRANCH 27 28 ATOM 28 S LIG 1 4.516 -0.282 1.280 0.00 0.00 -0.029 S ATOM 29 O LIG 1 4.431 0.934 2.070 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.214 -1.570 1.873 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 6.176 -0.352 0.580 0.00 0.00 +0.124 C ATOM 32 C LIG 1 7.211 -0.381 1.702 0.00 0.00 +0.031 C ATOM 33 C LIG 1 6.360 -1.551 -0.343 0.00 0.00 +0.031 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.160 -3.334 -0.484 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.540 -3.928 -0.477 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.179 -4.290 -1.450 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.066 -4.009 0.759 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.947 -4.417 0.618 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11