REMARK Name = BDB036746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.416 -0.907 -1.952 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.822 -0.381 -1.171 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.484 -1.311 -0.312 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.778 -2.509 0.023 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.724 -2.259 0.219 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.287 -1.905 -1.159 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.695 -1.547 -1.120 0.00 0.00 -0.243 N ATOM 8 N LIG 1 3.609 -2.401 -1.619 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 4.802 -1.840 -1.478 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.639 -0.625 -0.867 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.299 -0.429 -0.623 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.736 0.271 -0.550 0.00 0.00 +0.009 A ATOM 13 C LIG 1 7.044 -0.083 -0.911 0.00 0.00 +0.050 A ATOM 14 C LIG 1 8.114 0.763 -0.617 0.00 0.00 +0.145 A ATOM 15 F LIG 1 9.348 0.384 -0.982 0.00 0.00 -0.204 F ATOM 16 C LIG 1 7.909 1.971 0.041 0.00 0.00 +0.111 A ATOM 17 CL LIG 1 9.234 3.007 0.405 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 6.613 2.324 0.401 0.00 0.00 +0.145 A ATOM 19 F LIG 1 6.375 3.477 1.044 0.00 0.00 -0.204 F ATOM 20 C LIG 1 5.532 1.490 0.111 0.00 0.00 +0.050 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -0.497 0.977 -0.475 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -1.535 1.647 0.198 0.00 0.00 -0.272 N ATOM 23 C LIG 1 -1.205 2.973 0.717 0.00 0.00 +0.138 C ATOM 24 O LIG 1 0.641 1.459 -0.523 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.899 1.490 -0.169 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -3.905 1.126 0.758 0.00 0.00 -0.021 A ATOM 27 C LIG 1 -5.240 1.136 0.271 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.562 1.466 -1.048 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -4.555 1.816 -1.928 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 -4.935 2.244 -3.549 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -3.236 1.842 -1.494 0.00 0.00 +0.043 A BRANCH 26 32 ATOM 32 C LIG 1 -3.702 0.702 2.237 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -4.368 1.754 3.155 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -2.252 0.537 2.737 0.00 0.00 +0.015 C ATOM 35 C LIG 1 -4.379 -0.673 2.479 0.00 0.00 +0.015 C ENDBRANCH 26 32 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 37 ATOM 36 C LIG 1 0.821 -1.607 -4.219 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -0.105 -1.577 -3.136 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 0.913 -1.211 1.175 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 1.742 -1.396 1.655 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 -1.422 -3.116 1.273 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -0.841 -4.382 1.570 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -1.311 -4.731 2.348 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9