REMARK Name = BDB006789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.916 -1.486 -1.145 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.429 -0.742 0.112 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.859 -0.248 -0.278 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.586 0.085 -1.793 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.768 -1.043 -2.281 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.152 -0.740 -3.044 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.224 -1.456 1.440 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.524 -2.811 1.640 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -4.004 -3.537 0.620 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -3.303 -3.429 2.874 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -3.641 -5.103 3.088 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -2.781 -2.700 3.939 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.476 -1.352 3.765 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.689 -0.738 2.528 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -5.278 0.956 0.594 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.796 0.748 1.888 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -5.915 -0.494 2.376 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -6.178 1.797 2.721 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -6.039 3.102 2.277 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -6.490 4.410 3.296 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.523 3.355 1.009 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.144 2.294 0.176 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.575 -1.714 -0.520 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.964 -2.324 0.195 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.438 -1.123 -1.419 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.131 -0.361 -2.333 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.445 -2.225 0.672 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.825 -1.572 -0.416 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.599 -0.841 -1.319 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.981 -0.747 -1.138 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.597 -1.372 -0.048 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.826 -2.118 0.856 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 1.183 -3.801 2.449 0.00 0.00 +0.277 C ATOM 34 O LIG 1 0.592 -2.918 1.502 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 5.069 -1.224 0.101 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.805 -0.874 -0.806 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.433 -1.501 1.376 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.838 -1.336 1.644 0.00 0.00 +0.369 C ATOM 39 C LIG 1 7.070 -1.902 3.042 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.180 0.053 1.629 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.497 0.311 1.428 0.00 0.00 +0.406 C ATOM 42 N LIG 1 8.749 1.657 1.274 0.00 0.00 -0.263 N ATOM 43 C LIG 1 10.118 2.119 1.063 0.00 0.00 +0.139 C ATOM 44 C LIG 1 10.255 3.604 1.412 0.00 0.00 +0.179 C ATOM 45 O LIG 1 9.371 4.457 0.667 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 8.158 3.817 0.240 0.00 0.00 +0.179 C ATOM 47 C LIG 1 7.705 2.675 1.159 0.00 0.00 +0.139 C ATOM 48 O LIG 1 9.367 -0.552 1.401 0.00 0.00 -0.226 OA ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 49 ATOM 49 C LIG 1 -5.876 -1.336 -0.212 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -6.702 -2.154 -0.175 0.00 0.00 -0.196 NA ENDBRANCH 3 49 BRANCH 4 51 ATOM 51 C LIG 1 -5.857 0.297 -2.649 0.00 0.00 +0.026 C BRANCH 51 52 ATOM 52 C LIG 1 -5.714 1.041 -4.011 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -7.111 1.087 -4.667 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -4.759 0.331 -4.984 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -5.240 2.491 -3.802 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 13