REMARK Name = BDB023554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.957 0.676 -0.161 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.552 0.628 -1.570 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.308 0.046 -1.732 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.635 -0.051 -2.740 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.863 -0.411 -0.414 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.304 -1.079 -0.079 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.542 -1.385 1.276 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -0.430 -0.984 2.230 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.594 -0.309 1.850 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.474 0.068 2.784 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.810 -0.021 0.522 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -4.266 -0.090 0.100 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -5.210 0.386 1.031 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -6.399 -0.307 1.273 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.658 -1.495 0.597 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -8.128 -2.341 0.884 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.734 -2.002 -0.310 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.544 -1.309 -0.551 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.958 2.833 0.377 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -3.131 2.051 0.208 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 1.816 -2.115 1.711 0.00 0.00 +0.116 C ATOM 22 C LIG 1 1.991 -3.446 0.968 0.00 0.00 +0.052 C BRANCH 21 23 ATOM 23 C LIG 1 2.925 -1.126 1.476 0.00 0.00 +0.025 A ATOM 24 C LIG 1 3.909 -1.109 0.502 0.00 0.00 +0.115 A ATOM 25 N LIG 1 4.683 -0.006 0.742 0.00 0.00 -0.265 N ATOM 26 N LIG 1 4.252 0.725 1.782 0.00 0.00 -0.179 NA ATOM 27 C LIG 1 3.203 0.038 2.239 0.00 0.00 +0.141 A BRANCH 25 28 ATOM 28 C LIG 1 5.800 0.406 -0.120 0.00 0.00 +0.142 C ATOM 29 C LIG 1 6.911 -0.652 -0.212 0.00 0.00 +0.136 C ATOM 30 N LIG 1 7.844 0.450 -0.010 0.00 0.00 -0.298 N ATOM 31 C LIG 1 9.174 0.333 0.298 0.00 0.00 +0.213 C ATOM 32 O LIG 1 9.809 -0.704 0.118 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 9.807 1.561 0.893 0.00 0.00 +0.109 C ATOM 34 C LIG 1 6.827 1.317 0.577 0.00 0.00 +0.136 C ENDBRANCH 25 28 ENDBRANCH 21 23 BRANCH 21 35 ATOM 35 O LIG 1 1.748 -2.436 3.103 0.00 0.00 -0.379 OA ATOM 36 H LIG 1 2.614 -2.807 3.346 0.00 0.00 +0.211 HD ENDBRANCH 21 35 ENDBRANCH 7 21 BRANCH 2 37 ATOM 37 C LIG 1 -3.163 1.432 -2.622 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -4.654 1.251 -2.789 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -5.075 0.187 -3.523 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -6.412 -0.006 -3.627 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -7.359 0.813 -3.036 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -9.036 0.491 -3.203 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -6.918 1.905 -2.301 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -5.548 2.131 -2.176 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 8