REMARK Name = BDB040150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.491 -0.899 -1.185 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.299 -2.257 -1.538 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.021 -2.851 -1.538 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.944 -2.044 -1.184 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.511 -2.378 -1.096 0.00 0.00 +0.151 C ATOM 6 N LIG 1 1.110 -1.122 -0.682 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.170 -0.114 -0.521 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.299 1.048 -0.183 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.136 -0.708 -0.843 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.383 -0.114 -0.832 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.503 -1.043 -0.500 0.00 0.00 +0.130 A ATOM 12 N LIG 1 3.197 -2.188 -0.686 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 4.532 -2.190 -0.512 0.00 0.00 +0.123 A ATOM 14 C LIG 1 5.210 -1.018 -0.168 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.533 0.198 0.018 0.00 0.00 -0.034 A ATOM 16 C LIG 1 3.138 0.142 -0.146 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.299 1.583 0.430 0.00 0.00 +0.014 C ATOM 18 C LIG 1 6.714 1.810 -0.226 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.007 2.570 -1.370 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.680 1.814 -2.444 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.666 3.648 -1.845 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.858 2.860 -0.384 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.216 1.695 1.968 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 6.025 2.781 2.589 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.176 2.600 3.313 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.843 1.362 3.615 0.00 0.00 +0.151 C ATOM 27 C LIG 1 7.581 3.840 3.702 0.00 0.00 +0.224 A ATOM 28 N LIG 1 6.737 4.735 3.251 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 5.755 4.070 2.558 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 15 17 BRANCH 13 30 ATOM 30 N LIG 1 5.268 -3.382 -0.698 0.00 0.00 -0.321 N ATOM 31 C LIG 1 5.890 -3.844 0.542 0.00 0.00 +0.130 C ATOM 32 C LIG 1 4.501 -4.415 -1.395 0.00 0.00 +0.130 C ENDBRANCH 13 30 ENDBRANCH 6 11 BRANCH 3 33 ATOM 33 C LIG 1 -1.820 -4.295 -1.907 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -2.980 -4.971 -2.131 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -1.075 -4.441 -3.037 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -1.164 -4.992 -0.938 0.00 0.00 -0.166 F ENDBRANCH 3 33 BRANCH 1 37 ATOM 37 C LIG 1 -4.885 -0.292 -1.193 0.00 0.00 +0.120 C BRANCH 37 39 ATOM 38 C LIG 1 -6.301 1.236 0.172 0.00 0.00 +0.074 C ATOM 39 N LIG 1 -5.281 0.149 0.158 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -5.887 -1.009 0.878 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -7.412 -1.232 0.629 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -7.908 -0.585 -0.597 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 -9.327 -0.840 -0.812 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -7.607 0.865 -0.601 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 -6.847 3.724 0.257 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -5.766 2.683 -0.075 0.00 0.00 +0.001 C ATOM 47 C LIG 1 -5.210 2.986 -1.466 0.00 0.00 +0.009 C ENDBRANCH 38 46 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9