REMARK Name = BDB030162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.004 0.783 0.095 0.00 0.00 +0.047 S ATOM 2 O LIG 1 -1.048 -0.111 -1.043 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -1.122 0.291 1.450 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 0.297 2.810 -1.232 0.00 0.00 +0.034 C ATOM 5 C LIG 1 0.457 1.867 -0.031 0.00 0.00 +0.149 C BRANCH 5 6 ATOM 6 C LIG 1 1.778 1.042 -0.125 0.00 0.00 +0.015 C ATOM 7 C LIG 1 2.007 0.093 1.063 0.00 0.00 +0.007 C ATOM 8 C LIG 1 3.257 -0.781 0.892 0.00 0.00 +0.023 C ATOM 9 C LIG 1 4.355 -0.138 0.036 0.00 0.00 +0.076 C ATOM 10 C LIG 1 4.331 1.380 0.195 0.00 0.00 +0.023 C ATOM 11 C LIG 1 3.004 1.977 -0.278 0.00 0.00 +0.007 C BRANCH 9 12 ATOM 12 N LIG 1 5.654 -0.685 0.378 0.00 0.00 -0.278 N ATOM 13 H LIG 1 5.884 -0.900 1.338 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 6.721 -0.638 -0.469 0.00 0.00 +0.401 C ATOM 15 O LIG 1 6.684 -0.251 -1.625 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.814 -1.075 0.196 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 9.106 -1.131 -0.461 0.00 0.00 +0.107 C ATOM 18 C LIG 1 9.578 0.265 -0.885 0.00 0.00 +0.055 C ATOM 19 C LIG 1 10.065 -1.667 0.612 0.00 0.00 +0.055 C ATOM 20 C LIG 1 9.089 -2.114 -1.638 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 N LIG 1 -2.294 1.885 -0.091 0.00 0.00 -0.112 NA ATOM 22 H LIG 1 -2.587 2.220 0.841 0.00 0.00 +0.171 HD BRANCH 21 23 ATOM 23 N LIG 1 -3.503 1.294 -0.828 0.00 0.00 -0.228 N ATOM 24 H LIG 1 -3.273 0.635 -1.577 0.00 0.00 +0.171 HD ATOM 25 C LIG 1 -4.649 1.139 -0.070 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -4.775 1.687 1.024 0.00 0.00 -0.269 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.733 0.279 -0.612 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -5.634 -0.375 -1.839 0.00 0.00 +0.154 A ATOM 29 F LIG 1 -4.524 -0.252 -2.585 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -6.685 -1.167 -2.300 0.00 0.00 +0.077 A ATOM 31 CL LIG 1 -6.567 -1.971 -3.818 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -7.842 -1.316 -1.536 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -7.964 -0.672 -0.296 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.903 0.126 0.155 0.00 0.00 +0.026 A BRANCH 33 35 ATOM 35 C LIG 1 -9.182 -0.853 0.481 0.00 0.00 +0.089 A ATOM 36 N LIG 1 -10.228 -1.641 0.054 0.00 0.00 -0.236 NA ATOM 37 C LIG 1 -11.134 -1.573 1.004 0.00 0.00 +0.199 A ATOM 38 N LIG 1 -10.720 -0.770 2.025 0.00 0.00 -0.339 N ATOM 39 C LIG 1 -11.462 -0.482 3.225 0.00 0.00 +0.150 C ATOM 40 C LIG 1 -9.475 -0.299 1.710 0.00 0.00 +0.115 A ENDBRANCH 33 35 ENDBRANCH 25 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9