REMARK Name = BDB033257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.832 0.788 2.316 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.810 1.615 1.857 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.944 2.965 1.899 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.081 3.468 2.402 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.096 2.763 2.913 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.925 1.428 2.875 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.558 1.122 1.422 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.347 0.072 0.466 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.038 0.697 0.168 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.194 0.058 0.962 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.521 0.290 0.237 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.537 -0.354 -1.085 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.238 -0.307 -1.776 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.363 0.856 -1.320 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.573 1.969 0.793 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.631 0.135 -1.948 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.066 -0.112 -1.419 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.294 -1.517 -1.271 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.521 -1.794 -0.585 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.736 -1.115 -1.252 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.335 -0.429 -2.558 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.106 0.467 -2.394 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.342 -0.089 -0.363 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.712 0.625 0.007 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.433 -0.595 0.812 0.00 0.00 +0.032 S ATOM 26 O LIG 1 9.541 0.515 1.734 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.004 -1.904 1.257 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.979 -0.751 -0.115 0.00 0.00 +0.142 C ATOM 29 C LIG 1 11.370 0.562 -0.782 0.00 0.00 +0.033 C ATOM 30 C LIG 1 12.088 -1.239 0.813 0.00 0.00 +0.033 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -3.753 -0.568 2.454 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.799 -1.188 0.244 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.049 -1.417 1.409 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.493 -2.697 1.602 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.619 -3.695 0.634 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.300 -3.418 -0.541 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -4.406 -4.364 -1.483 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.879 -2.176 -0.752 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.742 0.390 0.390 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -5.450 0.084 -0.083 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.782 0.844 -0.784 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.162 1.781 0.056 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -7.721 1.932 -1.356 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -9.152 1.871 -1.249 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 -9.522 2.223 0.087 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -8.256 2.400 0.905 0.00 0.00 +0.053 C ENDBRANCH 39 42 BRANCH 39 48 ATOM 47 C LIG 1 -8.325 -1.410 -0.403 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.779 -0.610 0.781 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -7.387 -1.548 1.929 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11