REMARK Name = BDB035577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.466 -2.337 -1.740 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -3.611 -1.760 -1.187 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.589 -0.584 -0.406 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.316 -0.023 -0.167 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.126 -0.586 -0.662 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.231 -1.748 -1.433 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.134 0.011 -0.371 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.384 -0.408 -0.844 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.696 -1.305 -1.605 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.388 0.487 -0.253 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.761 0.468 -0.408 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.514 1.444 0.261 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.856 2.394 1.079 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.455 2.398 1.226 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.736 1.421 0.541 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.265 1.168 0.504 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 1.752 3.406 2.095 0.00 0.00 +0.418 C ATOM 18 F LIG 1 0.807 4.105 1.407 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.582 4.333 2.644 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.095 2.821 3.134 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.022 1.444 0.140 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.599 0.500 1.093 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.386 0.812 2.039 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.033 0.250 0.854 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.455 -0.900 1.817 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.080 -1.913 0.717 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.202 -0.768 -0.309 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.917 1.479 0.894 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.968 0.041 0.159 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -5.654 -0.781 1.310 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.952 0.157 2.318 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -4.935 1.217 1.192 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -5.946 0.344 -1.047 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.769 1.256 -2.051 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.668 2.160 -2.235 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -6.847 1.126 -2.871 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -7.642 0.192 -2.405 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -7.072 -0.304 -1.256 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -5.695 0.530 3.496 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -5.850 -0.490 4.474 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -2.476 -3.528 -2.466 0.00 0.00 -0.344 N ATOM 42 H LIG 1 -1.634 -3.649 -3.026 0.00 0.00 +0.146 HD BRANCH 41 44 ATOM 43 C LIG 1 -4.021 -3.189 -4.355 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -3.676 -4.023 -3.131 0.00 0.00 +0.098 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 10