REMARK Name = BDB033251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.832 -1.437 1.238 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.905 -0.965 2.244 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.777 -1.587 1.386 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.182 -0.661 0.311 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.203 -0.186 0.743 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.155 -1.309 0.845 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.532 -2.547 1.349 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.300 -2.294 2.216 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.919 -2.496 0.867 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.133 -1.836 0.526 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.186 -1.732 1.542 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.514 -1.946 2.837 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.784 -2.286 3.098 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.756 -2.463 2.196 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.395 -2.235 0.919 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.944 -1.650 -0.819 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.445 0.769 -0.876 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.212 -0.565 -1.244 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.207 -0.856 -2.177 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.389 0.160 -2.672 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.581 1.466 -2.237 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -1.782 2.436 -2.698 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.595 1.781 -1.343 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -7.721 1.742 1.967 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -8.004 1.385 0.507 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.862 1.091 -0.390 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.532 1.194 0.029 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -5.165 1.654 1.106 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.266 0.776 -1.786 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -6.992 1.942 -2.740 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -8.765 0.406 -1.881 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -9.140 -0.446 -0.803 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -9.024 0.215 0.468 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.346 -0.944 1.633 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.206 0.204 1.045 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.311 0.467 1.933 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.531 -0.160 1.527 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.038 0.486 0.224 0.00 0.00 +0.102 C ATOM 39 C LIG 1 5.882 0.757 -0.752 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.657 -0.075 -0.400 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.677 1.795 0.523 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 7.174 2.332 1.236 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 9.330 1.800 0.828 0.00 0.00 +0.062 S ATOM 44 O LIG 1 9.656 0.623 1.601 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 9.683 3.133 1.255 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 10.138 1.594 -0.662 0.00 0.00 +0.142 A ATOM 47 C LIG 1 10.971 0.575 -1.069 0.00 0.00 +0.136 A ATOM 48 N LIG 1 11.333 0.890 -2.345 0.00 0.00 -0.273 N ATOM 49 C LIG 1 12.216 0.144 -3.208 0.00 0.00 +0.172 C ATOM 50 N LIG 1 10.771 2.029 -2.798 0.00 0.00 -0.178 NA ATOM 51 C LIG 1 10.052 2.464 -1.757 0.00 0.00 +0.162 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9