REMARK Name = BDB047925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.588 -0.886 -1.178 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.794 -1.702 -1.985 0.00 0.00 +0.128 A ATOM 3 F LIG 1 1.279 -2.169 -3.143 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.498 -2.052 -1.609 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.024 -1.585 -0.402 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.251 -0.770 0.426 0.00 0.00 +0.122 A ATOM 7 C LIG 1 1.047 -0.422 0.030 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.986 -0.521 -1.603 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 4.648 -0.617 0.274 0.00 0.00 +0.404 C ATOM 10 N LIG 1 4.016 -1.200 -0.811 0.00 0.00 -0.252 N ATOM 11 O LIG 1 5.503 -1.189 0.936 0.00 0.00 -0.226 OA BRANCH 9 12 ATOM 12 O LIG 1 4.255 0.665 0.480 0.00 0.00 -0.450 OA BRANCH 12 13 ATOM 13 C LIG 1 4.886 1.353 1.573 0.00 0.00 +0.233 C BRANCH 13 15 ATOM 14 C LIG 1 6.031 2.974 0.000 0.00 0.00 +0.007 C ATOM 15 C LIG 1 6.208 1.979 1.137 0.00 0.00 +0.038 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 9 12 BRANCH 10 16 ATOM 16 C LIG 1 4.280 -2.619 -1.100 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.359 -2.834 -2.159 0.00 0.00 +0.322 C ATOM 18 O LIG 1 5.641 -3.929 -2.624 0.00 0.00 -0.249 OA BRANCH 17 19 ATOM 19 O LIG 1 5.997 -1.704 -2.543 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 5.690 -0.941 -2.015 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 21 ATOM 21 O LIG 1 -0.636 -0.236 1.624 0.00 0.00 -0.486 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.898 -0.637 2.175 0.00 0.00 +0.288 C BRANCH 22 23 ATOM 23 C LIG 1 -3.058 0.096 1.596 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -3.211 1.446 1.361 0.00 0.00 +0.129 A ATOM 25 C LIG 1 -2.364 2.634 1.556 0.00 0.00 +0.088 C ATOM 26 O LIG 1 -4.444 1.640 0.808 0.00 0.00 -0.440 OA ATOM 27 C LIG 1 -4.988 0.383 0.735 0.00 0.00 +0.228 A ATOM 28 N LIG 1 -4.199 -0.570 1.194 0.00 0.00 -0.210 NA BRANCH 27 29 ATOM 29 C LIG 1 -6.332 0.277 0.171 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -7.037 1.400 -0.288 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -8.323 1.268 -0.824 0.00 0.00 +0.021 A ATOM 32 C LIG 1 -8.914 0.010 -0.904 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -10.495 -0.152 -1.563 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -8.232 -1.117 -0.454 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -6.947 -0.983 0.081 0.00 0.00 +0.014 A ENDBRANCH 27 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 12