REMARK Name = BDB036278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.224 -2.252 0.506 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.929 -3.553 0.028 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.341 -4.119 0.169 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.398 -5.439 -0.394 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.798 -5.842 -0.936 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.355 -3.364 0.812 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.113 -2.073 1.294 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -2.000 -4.648 -0.778 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.177 -1.544 1.134 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.587 -1.604 0.373 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -1.813 1.010 -1.344 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -2.988 1.737 -1.730 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -3.881 1.804 -0.702 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.713 0.754 -0.370 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -5.627 0.911 0.675 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -5.668 2.127 1.346 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -4.794 3.129 0.952 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -6.768 2.375 2.638 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -4.589 -0.769 -1.231 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -5.399 -1.727 -0.506 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -4.828 -0.507 -2.632 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.962 -1.218 -1.010 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -3.897 2.992 -0.055 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -1.953 -0.453 -1.799 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -0.361 3.082 -1.569 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -0.618 1.662 -2.056 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.168 -1.215 2.002 0.00 0.00 +0.061 C BRANCH 27 28 ATOM 28 C LIG 1 2.527 0.066 1.241 0.00 0.00 -0.019 A ATOM 29 C LIG 1 2.639 1.310 1.890 0.00 0.00 +0.074 A ATOM 30 CL LIG 1 2.392 1.559 3.567 0.00 0.00 -0.081 Cl ATOM 31 C LIG 1 2.974 2.472 1.173 0.00 0.00 +0.131 A ATOM 32 N LIG 1 3.133 3.780 1.561 0.00 0.00 -0.128 NA ATOM 33 N LIG 1 3.451 4.495 0.491 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 3.491 3.658 -0.559 0.00 0.00 -0.247 N ATOM 35 C LIG 1 3.809 4.178 -1.863 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.204 2.370 -0.196 0.00 0.00 +0.090 A ATOM 37 C LIG 1 3.124 1.160 -0.888 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.778 0.021 -0.146 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.413 -1.923 2.575 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.522 -2.203 1.594 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.421 -2.589 0.443 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 5.740 -2.033 2.147 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 6.372 -2.261 1.432 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 8