REMARK Name = BDB001313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.566 -0.819 0.006 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.479 0.144 0.289 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.388 -1.394 -0.395 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.267 -0.935 0.280 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.045 -1.425 -0.155 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.160 -0.421 0.187 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.220 -0.181 1.709 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.883 -0.424 2.415 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.314 -0.150 1.515 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.335 -2.237 -1.285 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.830 -1.136 -0.667 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.906 -0.502 -2.080 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.668 1.480 -3.429 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.471 0.906 -2.103 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.472 0.918 -1.892 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.024 -0.820 0.264 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.278 0.668 0.617 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.803 0.802 2.058 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.201 0.214 2.247 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.129 0.460 1.058 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.650 1.611 0.186 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.248 1.353 -0.373 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.537 -0.754 -0.487 0.00 0.00 +0.098 C BRANCH 23 24 ATOM 24 C LIG 1 4.012 -2.186 -0.185 0.00 0.00 +0.021 A ATOM 25 C LIG 1 4.785 -2.515 0.941 0.00 0.00 +0.147 A ATOM 26 F LIG 1 5.144 -1.561 1.813 0.00 0.00 -0.204 F ATOM 27 C LIG 1 5.191 -3.831 1.193 0.00 0.00 +0.076 A ATOM 28 CL LIG 1 6.135 -4.200 2.588 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 4.835 -4.858 0.325 0.00 0.00 +0.023 A ATOM 30 C LIG 1 4.070 -4.565 -0.799 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.667 -3.249 -1.049 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.343 -0.695 -1.917 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.849 0.113 -2.133 0.00 0.00 +0.211 HD ENDBRANCH 23 32 BRANCH 23 34 ATOM 34 C LIG 1 4.637 0.307 -0.176 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 4.373 1.719 -0.726 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 5.421 2.741 -0.273 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 6.819 2.470 -0.826 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 7.698 3.560 -0.545 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 8.232 3.524 0.772 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 13