REMARK Name = BDB004155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.432 1.371 -3.691 0.00 0.00 +0.109 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.476 2.715 -3.389 0.00 0.00 +0.215 C ATOM 3 N LIG 1 1.361 2.103 -2.848 0.00 0.00 -0.315 N ATOM 4 H LIG 1 1.425 1.810 -1.881 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.668 2.813 -4.596 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 3.400 3.304 -2.347 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 3.213 0.533 3.149 0.00 0.00 +0.052 C ATOM 8 C LIG 1 3.922 0.971 1.906 0.00 0.00 -0.008 A ATOM 9 C LIG 1 3.902 0.385 0.648 0.00 0.00 -0.029 A ATOM 10 C LIG 1 3.094 -0.837 0.324 0.00 0.00 +0.045 C ATOM 11 C LIG 1 4.757 1.103 -0.292 0.00 0.00 +0.035 A ATOM 12 C LIG 1 5.064 0.690 -1.665 0.00 0.00 +0.076 C ATOM 13 N LIG 1 5.085 1.493 -2.663 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 4.858 2.935 -2.617 0.00 0.00 +0.183 C ATOM 15 C LIG 1 5.799 3.620 -1.679 0.00 0.00 +0.163 A ATOM 16 N LIG 1 5.940 3.293 -0.338 0.00 0.00 -0.275 N ATOM 17 C LIG 1 6.820 4.257 0.147 0.00 0.00 +0.135 A ATOM 18 C LIG 1 7.390 4.329 1.513 0.00 0.00 +0.088 C ATOM 19 N LIG 1 7.154 5.081 -0.826 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 6.520 4.684 -1.963 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 5.256 2.251 0.299 0.00 0.00 +0.097 A ATOM 22 S LIG 1 4.884 2.375 1.942 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 5.393 -0.743 -1.930 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.153 -1.495 -1.024 0.00 0.00 +0.011 A ATOM 25 C LIG 1 6.458 -2.829 -1.309 0.00 0.00 +0.020 A ATOM 26 C LIG 1 6.020 -3.404 -2.501 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 6.398 -5.046 -2.848 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 5.282 -2.656 -3.418 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.973 -1.323 -3.136 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.943 1.205 -3.038 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 -0.898 0.413 -1.749 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -0.909 1.075 -0.511 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -0.831 0.352 0.680 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -0.766 -1.043 0.633 0.00 0.00 +0.105 A ATOM 35 C LIG 1 -0.735 -1.715 -0.592 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -0.804 -0.986 -1.779 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 -0.640 -1.967 2.149 0.00 0.00 +0.061 S ATOM 38 O LIG 1 -0.018 -1.103 3.128 0.00 0.00 -0.153 OA ATOM 39 O LIG 1 -0.074 -3.257 1.817 0.00 0.00 -0.153 OA BRANCH 37 40 ATOM 40 N LIG 1 -2.248 -2.192 2.576 0.00 0.00 -0.174 NA ATOM 41 C LIG 1 -3.243 -1.170 2.986 0.00 0.00 +0.127 C ATOM 42 C LIG 1 -4.243 -1.712 1.935 0.00 0.00 +0.084 C ATOM 43 C LIG 1 -5.697 -1.960 2.406 0.00 0.00 +0.232 C ATOM 44 O LIG 1 -6.057 -2.569 3.406 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 -6.539 -1.344 1.518 0.00 0.00 -0.230 N ATOM 46 C LIG 1 -5.876 -0.639 0.543 0.00 0.00 +0.224 C ATOM 47 O LIG 1 -6.385 0.065 -0.316 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 -4.391 -0.870 0.674 0.00 0.00 +0.115 C ATOM 49 C LIG 1 -3.298 -2.931 1.832 0.00 0.00 +0.127 C BRANCH 45 50 ATOM 50 C LIG 1 -7.974 -1.181 1.728 0.00 0.00 +0.170 C ATOM 51 C LIG 1 -8.195 -0.172 2.858 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -7.342 0.637 3.220 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -9.449 -0.180 3.427 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -9.608 0.493 4.164 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -10.450 -1.100 3.235 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -11.499 -1.033 3.869 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -10.217 -2.146 2.168 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -8.736 -2.470 2.019 0.00 0.00 +0.041 C ENDBRANCH 45 50 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9