REMARK Name = BDB036318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.285 0.051 0.703 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.068 -0.412 0.152 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.081 0.401 0.078 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.964 1.710 0.533 0.00 0.00 -0.040 A ATOM 5 C LIG 1 1.999 2.796 0.564 0.00 0.00 +0.036 C ATOM 6 C LIG 1 1.132 4.045 0.767 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -0.103 3.594 1.553 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -0.235 2.175 1.091 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -1.351 1.362 1.197 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.481 -0.901 0.779 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 -3.029 -0.880 -2.181 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -4.005 -0.280 -1.206 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -5.204 0.307 -1.672 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -5.688 0.438 -2.951 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -6.861 1.052 -2.894 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -7.112 1.316 -1.600 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -8.334 1.981 -1.235 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -6.110 0.868 -0.782 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -5.907 0.891 0.595 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.722 0.311 1.063 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.770 -0.282 0.204 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -2.571 -1.465 2.209 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 -3.614 -2.536 2.333 0.00 0.00 +0.306 C ATOM 24 O LIG 1 -4.576 -2.511 3.083 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.378 -3.603 1.550 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -4.124 -4.213 1.735 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 3 27 ATOM 27 C LIG 1 2.353 -0.132 -0.538 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 2.678 -1.513 -0.113 0.00 0.00 -0.168 NA ATOM 29 S LIG 1 3.413 -2.516 -1.253 0.00 0.00 +0.066 S ATOM 30 O LIG 1 2.687 -2.353 -2.497 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 3.601 -3.831 -0.682 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 4.991 -1.794 -1.480 0.00 0.00 +0.168 A ATOM 33 C LIG 1 5.851 -1.672 -0.408 0.00 0.00 +0.243 A ATOM 34 N LIG 1 7.089 -1.132 -0.517 0.00 0.00 -0.218 NA ATOM 35 C LIG 1 7.466 -0.701 -1.746 0.00 0.00 +0.134 A ATOM 36 C LIG 1 6.660 -0.782 -2.870 0.00 0.00 +0.061 A ATOM 37 CL LIG 1 7.207 -0.205 -4.390 0.00 0.00 -0.082 Cl ATOM 38 O LIG 1 5.532 -2.121 0.846 0.00 0.00 -0.467 OA ATOM 39 C LIG 1 4.563 -1.286 1.525 0.00 0.00 +0.127 C ATOM 40 C LIG 1 4.972 -0.959 2.948 0.00 0.00 +0.053 C ATOM 41 C LIG 1 4.969 0.120 1.909 0.00 0.00 +0.053 C ATOM 42 C LIG 1 5.395 -1.339 -2.738 0.00 0.00 +0.055 A ATOM 43 C LIG 1 3.119 -1.664 1.292 0.00 0.00 +0.157 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 7