REMARK Name = BDB000896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.009 -0.811 1.116 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.933 0.195 0.795 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.471 1.478 0.484 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.119 1.797 0.491 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.811 0.809 0.834 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.161 1.222 0.834 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.525 2.470 0.481 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.543 3.317 0.167 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.235 3.043 0.166 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.352 -0.501 1.135 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.625 -3.123 1.595 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.531 -2.046 1.399 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.170 0.293 1.212 0.00 0.00 -0.296 N ATOM 14 H LIG 1 2.889 -0.170 2.071 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.497 0.346 0.948 0.00 0.00 +0.070 A ATOM 16 C LIG 1 5.139 1.014 -0.065 0.00 0.00 +0.132 A ATOM 17 N LIG 1 6.466 0.741 0.085 0.00 0.00 -0.261 N ATOM 18 N LIG 1 6.733 -0.091 1.119 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.524 -0.327 1.641 0.00 0.00 +0.157 A BRANCH 17 20 ATOM 20 C LIG 1 7.559 1.233 -0.731 0.00 0.00 +0.239 C BRANCH 20 21 ATOM 21 C LIG 1 8.146 0.161 -1.628 0.00 0.00 +0.239 C ATOM 22 N LIG 1 8.421 -1.034 -0.989 0.00 0.00 -0.282 N ATOM 23 H LIG 1 8.100 -1.113 -0.016 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.398 0.415 -2.805 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 C LIG 1 9.003 -2.200 -1.529 0.00 0.00 +0.072 A ATOM 26 C LIG 1 9.109 -3.314 -0.686 0.00 0.00 +0.179 A ATOM 27 F LIG 1 8.662 -3.234 0.578 0.00 0.00 -0.201 F ATOM 28 C LIG 1 9.671 -4.502 -1.140 0.00 0.00 +0.160 A ATOM 29 F LIG 1 9.764 -5.559 -0.321 0.00 0.00 -0.202 F ATOM 30 C LIG 1 10.140 -4.608 -2.443 0.00 0.00 +0.041 A ATOM 31 C LIG 1 10.043 -3.508 -3.294 0.00 0.00 +0.005 A ATOM 32 C LIG 1 9.477 -2.309 -2.839 0.00 0.00 +0.026 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 -3.255 -0.174 0.806 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.230 0.814 0.479 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -5.609 0.160 0.565 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -6.714 1.158 0.198 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -8.064 0.601 0.393 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -9.152 1.594 0.223 0.00 0.00 +0.082 C ATOM 39 C LIG 1 -9.387 1.675 -1.287 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -8.949 0.317 -1.819 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -8.401 -0.429 -0.609 0.00 0.00 +0.085 C BRANCH 38 42 ATOM 42 C LIG 1 -8.987 2.977 0.874 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 O LIG 1 -10.193 3.733 0.771 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 -10.865 3.275 1.304 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13