REMARK Name = BDB021840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.110 0.272 -0.224 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.012 1.628 0.122 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.131 2.368 -0.199 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.986 1.836 -0.267 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.983 2.088 0.676 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -3.241 -2.015 1.030 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -2.218 -1.794 2.065 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.198 -0.705 1.707 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.959 -0.663 0.191 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.273 -0.443 -0.579 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.508 -0.804 0.254 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -4.433 -2.708 1.562 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.100 -3.493 0.422 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.436 -1.782 2.289 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -7.439 -1.615 3.816 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.543 -2.551 3.018 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 1.288 3.766 -0.109 0.00 0.00 +0.035 A ATOM 18 C LIG 1 0.225 4.658 0.058 0.00 0.00 +0.035 A ATOM 19 C LIG 1 0.448 6.046 0.120 0.00 0.00 +0.057 A ATOM 20 C LIG 1 1.761 6.530 0.021 0.00 0.00 +0.012 A ATOM 21 C LIG 1 2.825 5.647 -0.155 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.588 4.273 -0.224 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -0.715 6.986 0.308 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -1.182 6.993 1.586 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -1.780 6.679 -0.483 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.407 8.284 0.020 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 0.979 -0.184 -1.317 0.00 0.00 +0.144 C BRANCH 27 28 ATOM 28 C LIG 1 2.395 -0.517 -0.895 0.00 0.00 -0.030 A ATOM 29 C LIG 1 3.423 -0.461 -1.853 0.00 0.00 +0.010 A ATOM 30 C LIG 1 4.749 -0.772 -1.515 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.041 -1.163 -0.202 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.029 -1.233 0.756 0.00 0.00 +0.001 A ATOM 33 C LIG 1 2.714 -0.919 0.409 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 C LIG 1 5.839 -0.746 -2.556 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 6.053 -2.068 -3.100 0.00 0.00 -0.310 N ATOM 36 H LIG 1 5.248 -2.681 -3.190 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 7.127 -2.318 -3.933 0.00 0.00 +0.228 C ATOM 38 O LIG 1 8.022 -1.496 -4.129 0.00 0.00 -0.275 OA BRANCH 37 39 ATOM 39 C LIG 1 7.179 -3.720 -4.521 0.00 0.00 +0.204 C ATOM 40 CL LIG 1 5.577 -4.212 -5.116 0.00 0.00 -0.116 Cl ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11