REMARK Name = BDB035828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.627 -0.879 0.570 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.538 -1.405 1.136 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.711 -2.114 2.110 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.662 -0.939 0.314 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.012 -1.195 0.475 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.901 -0.629 -0.447 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.398 0.185 -1.492 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.020 0.434 -1.642 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.163 -0.147 -0.713 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.326 -0.066 -0.603 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.395 -0.612 0.785 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -3.043 -0.473 0.373 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.957 -1.076 1.033 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.242 -1.865 2.147 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.557 -2.046 2.579 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.612 -1.430 1.906 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -7.179 -1.165 -0.694 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -5.968 -0.511 -1.391 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -5.578 0.139 -0.018 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -7.076 -0.068 0.384 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -5.232 1.680 -0.139 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.121 2.585 0.882 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.296 2.352 2.289 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -4.774 3.764 0.300 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -4.671 3.600 -0.998 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.953 2.283 -1.275 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -7.065 -3.542 -1.181 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -7.011 -2.513 -0.203 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.492 1.308 -2.748 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.443 1.706 -3.636 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.530 0.684 -3.482 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.918 2.446 -2.272 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.391 -0.856 -0.316 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 6.044 0.362 0.165 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 5.667 0.588 1.086 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.511 0.267 0.130 0.00 0.00 +0.021 C ATOM 37 C LIG 1 8.008 0.400 -1.335 0.00 0.00 +0.053 C ATOM 38 C LIG 1 8.994 1.487 -0.846 0.00 0.00 +0.118 C ATOM 39 C LIG 1 8.055 1.706 0.365 0.00 0.00 +0.053 C ATOM 40 C LIG 1 8.111 -0.807 1.017 0.00 0.00 +0.028 C BRANCH 38 41 ATOM 41 O LIG 1 9.191 2.615 -1.718 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 8.298 2.939 -1.927 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9