REMARK Name = BDB029999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.314 2.030 1.873 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.336 0.584 1.902 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -1.937 2.809 2.919 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -2.011 2.472 0.384 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -2.331 1.644 -0.138 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 -4.108 3.828 0.900 0.00 0.00 +0.262 C ATOM 7 N LIG 1 -2.861 3.714 0.307 0.00 0.00 -0.228 N ATOM 8 H LIG 1 -2.371 4.596 0.173 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 -4.638 4.927 1.045 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 -5.664 0.382 0.780 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.000 1.556 0.394 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -4.825 2.606 1.303 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -5.356 2.518 2.585 0.00 0.00 +0.154 A ATOM 14 F LIG 1 -5.206 3.530 3.456 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.029 1.363 2.973 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 -6.686 1.223 4.560 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -6.176 0.293 2.081 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 -6.907 -3.822 -1.540 0.00 0.00 +0.150 C ATOM 19 N LIG 1 -6.319 -2.551 -1.200 0.00 0.00 -0.339 N ATOM 20 C LIG 1 -6.586 -1.819 -0.075 0.00 0.00 +0.115 A ATOM 21 C LIG 1 -5.780 -0.705 -0.177 0.00 0.00 +0.089 A ATOM 22 N LIG 1 -5.055 -0.742 -1.349 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 -5.391 -1.870 -1.934 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.371 2.606 1.659 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.131 1.917 0.515 0.00 0.00 +0.012 C ATOM 26 C LIG 1 1.704 0.542 0.929 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.208 0.582 1.196 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.004 1.052 -0.031 0.00 0.00 +0.073 C ATOM 29 C LIG 1 3.244 2.104 -0.858 0.00 0.00 +0.022 C ATOM 30 C LIG 1 2.228 2.861 -0.015 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 4.372 -0.080 -0.874 0.00 0.00 -0.312 N ATOM 32 H LIG 1 3.754 -0.882 -0.914 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.419 -0.007 -1.770 0.00 0.00 +0.218 C ATOM 34 O LIG 1 6.148 0.974 -1.880 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 5.610 -1.256 -2.610 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 6.317 -2.358 -1.870 0.00 0.00 -0.021 A ATOM 37 C LIG 1 7.578 -2.151 -1.308 0.00 0.00 +0.114 A ATOM 38 N LIG 1 8.274 -3.100 -0.641 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 7.697 -4.317 -0.532 0.00 0.00 +0.111 A ATOM 40 C LIG 1 6.455 -4.629 -1.060 0.00 0.00 +0.020 A ATOM 41 C LIG 1 5.756 -3.634 -1.740 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9