REMARK Name = BDB013600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.853 1.958 3.596 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.147 1.482 2.356 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.842 1.233 1.156 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.133 0.764 0.033 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.246 0.510 0.086 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.917 0.746 1.292 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.232 1.234 2.406 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.348 1.379 1.049 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -3.127 0.327 1.750 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -4.796 0.564 1.796 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -5.024 1.963 2.100 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -5.376 -0.477 2.618 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.391 0.300 0.150 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -4.666 -0.336 -0.855 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -5.207 -0.397 -2.146 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.470 0.129 -2.425 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.201 0.743 -1.414 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -3.416 -0.874 -0.763 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -3.156 -1.780 0.317 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -4.237 -2.844 0.530 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -6.661 0.835 -0.132 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -2.681 -1.081 1.599 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.942 -0.098 -1.133 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 3.420 0.280 -1.278 0.00 0.00 -0.039 A ATOM 25 C LIG 1 4.467 -0.648 -1.205 0.00 0.00 +0.016 A ATOM 26 C LIG 1 5.766 -0.187 -1.354 0.00 0.00 +0.021 A ATOM 27 C LIG 1 7.005 -0.951 -1.317 0.00 0.00 +0.164 C ATOM 28 C LIG 1 8.175 -0.020 -1.523 0.00 0.00 +0.084 C ATOM 29 C LIG 1 7.553 1.376 -1.697 0.00 0.00 +0.043 C ATOM 30 O LIG 1 7.064 -2.155 -1.147 0.00 0.00 -0.292 OA ATOM 31 C LIG 1 6.081 1.146 -1.574 0.00 0.00 -0.036 A ATOM 32 C LIG 1 5.068 2.082 -1.654 0.00 0.00 +0.004 A ATOM 33 C LIG 1 3.745 1.645 -1.508 0.00 0.00 +0.004 A ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 1.569 -1.584 -1.315 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 1.468 -2.382 -0.042 0.00 0.00 +0.306 C ATOM 36 O LIG 1 0.442 -2.868 0.409 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 2.644 -2.571 0.577 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 2.421 -3.096 1.375 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 5 23 TORSDOF 7