REMARK Name = BDB047991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 -1.847 -2.835 0.00 0.00 +0.109 A ATOM 2 C LIG 1 2.654 -2.453 -1.753 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.030 -2.451 -0.501 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.769 -1.859 -0.309 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.140 -1.289 -1.422 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.752 -1.279 -2.680 0.00 0.00 +0.030 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.796 -1.837 -4.433 0.00 0.00 +0.072 S ATOM 8 O LIG 1 3.794 -2.885 -4.455 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 1.745 -1.783 -5.428 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.555 -0.329 -4.478 0.00 0.00 -0.216 N ATOM 11 H LIG 1 2.957 0.386 -4.886 0.00 0.00 +0.174 HD BRANCH 10 15 ATOM 12 C LIG 1 6.067 0.781 -1.259 0.00 0.00 +0.034 A ATOM 13 C LIG 1 6.416 -0.289 -2.085 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.598 -0.653 -3.162 0.00 0.00 +0.026 A ATOM 15 C LIG 1 4.424 0.050 -3.418 0.00 0.00 +0.048 A ATOM 16 C LIG 1 4.068 1.123 -2.604 0.00 0.00 +0.026 A ATOM 17 C LIG 1 4.887 1.485 -1.529 0.00 0.00 +0.025 A BRANCH 12 19 ATOM 18 C LIG 1 8.030 0.691 0.283 0.00 0.00 +0.241 C ATOM 19 N LIG 1 6.829 1.204 -0.151 0.00 0.00 -0.282 N ATOM 20 H LIG 1 6.468 2.001 0.355 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 8.700 -0.190 -0.241 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 7.833 1.832 2.514 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.571 1.356 1.502 0.00 0.00 +0.060 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 10 15 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 N LIG 1 0.194 -1.917 0.964 0.00 0.00 -0.284 N ATOM 25 H LIG 1 0.797 -2.192 1.726 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.054 -1.581 1.477 0.00 0.00 +0.221 A ATOM 27 N LIG 1 -2.079 -1.237 0.691 0.00 0.00 -0.195 NA ATOM 28 C LIG 1 -3.282 -0.929 1.245 0.00 0.00 +0.163 A ATOM 29 N LIG 1 -4.343 -0.599 0.365 0.00 0.00 -0.326 N ATOM 30 C LIG 1 -5.004 0.637 0.502 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -5.639 0.982 1.700 0.00 0.00 +0.063 A ATOM 32 C LIG 1 -5.789 0.044 2.837 0.00 0.00 +0.261 A ATOM 33 N LIG 1 -4.738 -0.767 3.282 0.00 0.00 -0.307 N ATOM 34 C LIG 1 -4.944 -1.432 4.569 0.00 0.00 +0.152 C ATOM 35 O LIG 1 -6.864 0.099 3.445 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -6.284 2.232 1.838 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -6.287 3.168 0.801 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -7.005 4.475 0.954 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -5.668 2.828 -0.398 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.038 1.587 -0.541 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -4.127 -1.099 -0.997 0.00 0.00 +0.151 C ATOM 42 C LIG 1 -3.484 -0.974 2.623 0.00 0.00 +0.106 A ATOM 43 C LIG 1 -2.357 -1.354 3.338 0.00 0.00 +0.144 A ATOM 44 N LIG 1 -1.155 -1.653 2.805 0.00 0.00 -0.220 NA ENDBRANCH 24 26 ENDBRANCH 4 24 TORSDOF 7