REMARK Name = BDB039706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.309 -1.372 0.170 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -1.565 0.001 0.125 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -0.792 0.657 0.053 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -2.184 -2.220 0.269 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.658 -1.195 -0.002 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.449 -0.468 0.021 0.00 0.00 +0.070 A ATOM 7 C LIG 1 2.251 -1.179 0.067 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.170 -2.562 0.100 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.786 -2.868 0.143 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.106 -1.664 0.134 0.00 0.00 +0.192 A ATOM 11 C LIG 1 3.363 -3.297 0.086 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.006 -0.628 0.091 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 4.586 -2.601 0.040 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 7.124 -1.234 0.191 0.00 0.00 +0.135 C ATOM 15 N LIG 1 5.884 -0.480 -0.036 0.00 0.00 -0.303 N BRANCH 15 16 ATOM 16 C LIG 1 6.111 0.696 -0.803 0.00 0.00 +0.034 A ATOM 17 C LIG 1 6.895 1.741 -0.289 0.00 0.00 +0.023 A ATOM 18 C LIG 1 7.124 2.903 -1.030 0.00 0.00 +0.002 A ATOM 19 C LIG 1 6.569 3.039 -2.301 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.785 2.016 -2.828 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.557 0.855 -2.084 0.00 0.00 +0.023 A ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 22 ATOM 22 S LIG 1 -3.061 0.665 -0.133 0.00 0.00 +0.075 S ATOM 23 O LIG 1 -2.833 2.095 -0.189 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -3.649 -0.052 -1.240 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.975 0.360 1.365 0.00 0.00 +0.116 A ATOM 26 C LIG 1 -5.383 0.334 1.355 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -6.042 0.045 2.567 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -5.332 -0.190 3.747 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.943 -0.132 3.744 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.263 0.146 2.559 0.00 0.00 +0.029 A BRANCH 26 31 ATOM 31 C LIG 1 -6.207 0.635 0.177 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -6.344 1.953 -0.286 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -7.143 2.242 -1.394 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.819 1.217 -2.052 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.697 -0.096 -1.604 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.898 -0.385 -0.495 0.00 0.00 +0.008 A ENDBRANCH 26 31 ENDBRANCH 22 25 ENDBRANCH 2 22 TORSDOF 6