REMARK Name = BDB043465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.352 1.024 -0.420 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.576 0.213 -0.171 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.580 0.314 -1.386 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.733 1.626 -1.951 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -2.049 2.651 -1.243 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.572 2.323 -0.931 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.319 3.164 -1.041 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.339 -1.251 0.195 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.633 -1.703 1.494 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.442 -3.041 1.848 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.963 -3.946 0.906 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.718 -5.591 1.346 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.681 -3.526 -0.390 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.876 -2.189 -0.746 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.973 -0.198 -1.047 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -4.824 0.515 -0.186 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -6.088 0.015 0.130 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -7.111 0.900 1.194 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.524 -1.195 -0.402 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.693 -1.910 -1.261 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.427 -1.414 -1.582 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.921 0.853 0.343 0.00 0.00 +0.096 C BRANCH 22 24 ATOM 23 C LIG 1 1.982 1.265 2.651 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.698 1.147 1.844 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.679 -0.463 0.060 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 N LIG 1 3.170 -0.261 0.011 0.00 0.00 -0.203 N BRANCH 26 27 ATOM 27 C LIG 1 3.962 -1.329 0.578 0.00 0.00 +0.086 A ATOM 28 C LIG 1 3.804 -2.664 0.183 0.00 0.00 +0.146 A ATOM 29 F LIG 1 2.852 -3.003 -0.701 0.00 0.00 -0.203 F ATOM 30 C LIG 1 4.618 -3.665 0.705 0.00 0.00 +0.040 A ATOM 31 C LIG 1 5.616 -3.332 1.621 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.797 -2.001 2.004 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.978 -0.999 1.478 0.00 0.00 +0.027 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 S LIG 1 3.782 0.320 -1.499 0.00 0.00 +0.043 S ATOM 35 O LIG 1 2.681 0.499 -2.422 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 4.964 -0.428 -1.875 0.00 0.00 -0.155 OA ATOM 37 C LIG 1 4.333 1.939 -1.005 0.00 0.00 +0.218 C ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 38 ATOM 38 C LIG 1 -2.152 3.931 -2.069 0.00 0.00 +0.161 C BRANCH 38 39 ATOM 39 C LIG 1 -1.967 5.137 -1.197 0.00 0.00 +0.308 C ATOM 40 O LIG 1 -2.056 5.186 0.019 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.730 6.253 -1.914 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -1.616 6.956 -1.241 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11