REMARK Name = BDB036281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 -1.761 1.203 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.129 -2.857 0.590 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -0.742 -4.172 0.207 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.503 -5.038 -0.018 0.00 0.00 +0.009 C ATOM 5 C LIG 1 1.616 -4.092 -0.481 0.00 0.00 +0.036 C ATOM 6 C LIG 1 1.214 -2.820 0.198 0.00 0.00 -0.044 A ATOM 7 C LIG 1 2.000 -1.698 0.408 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.436 -0.580 1.035 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.083 -0.634 1.440 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.175 -1.760 1.636 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -2.679 0.981 -0.699 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -3.056 1.982 0.270 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.381 2.061 0.552 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -5.048 1.192 1.393 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -6.405 1.416 1.662 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -7.035 2.518 1.099 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.289 3.352 0.284 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -8.696 2.829 1.396 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -4.309 -0.242 2.077 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -5.213 -1.340 1.797 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.922 0.071 3.434 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.909 -0.553 1.182 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -4.979 3.148 0.003 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.074 -0.450 -0.291 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -4.392 0.978 -2.661 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.016 1.387 -2.144 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 2.251 0.683 1.320 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.316 1.008 0.249 0.00 0.00 -0.034 A ATOM 29 C LIG 1 2.919 1.453 -1.055 0.00 0.00 -0.017 A ATOM 30 C LIG 1 1.475 1.647 -1.435 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.935 1.694 -2.008 0.00 0.00 +0.116 A ATOM 32 N LIG 1 3.845 2.098 -3.320 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 5.070 2.179 -3.817 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.923 1.844 -2.831 0.00 0.00 -0.247 N ATOM 35 C LIG 1 7.338 1.840 -3.084 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.270 1.521 -1.673 0.00 0.00 +0.089 A ATOM 37 C LIG 1 5.689 1.106 -0.412 0.00 0.00 +0.030 A ATOM 38 C LIG 1 4.688 0.853 0.532 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.681 0.767 2.800 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 3.022 -0.540 3.462 0.00 0.00 +0.306 C ATOM 41 O LIG 1 2.419 -1.042 4.398 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 4.124 -1.137 2.978 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 4.177 -1.969 3.495 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8