REMARK Name = BDB031862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.751 0.069 2.697 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.483 -1.096 1.952 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.240 -1.219 1.321 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.244 -0.257 1.406 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.158 -0.771 0.627 0.00 0.00 +0.152 A ATOM 6 N LIG 1 0.467 -1.962 0.105 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.494 0.899 2.168 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.714 -2.202 0.532 0.00 0.00 -0.275 N ATOM 9 H LIG 1 2.160 -3.066 0.247 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.740 1.039 2.802 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 6.218 0.574 -1.240 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.791 0.797 0.078 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.539 0.295 1.132 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.386 0.346 2.626 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.082 0.242 3.392 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.610 -0.373 3.144 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.331 -0.795 2.041 0.00 0.00 -0.284 N ATOM 18 H LIG 1 9.201 -1.297 2.120 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.887 -0.540 4.320 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.833 1.557 3.321 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.719 -0.407 0.848 0.00 0.00 +0.038 A ATOM 22 C LIG 1 8.171 -0.642 -0.433 0.00 0.00 +0.027 A ATOM 23 C LIG 1 7.402 -0.143 -1.489 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.750 0.892 -3.553 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.395 1.110 -2.194 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.002 -0.085 0.485 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -1.087 0.811 0.958 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.189 -0.364 -0.227 0.00 0.00 +0.095 A ATOM 29 C LIG 1 -3.263 0.546 -0.173 0.00 0.00 +0.237 A ATOM 30 N LIG 1 -4.453 0.391 -0.796 0.00 0.00 -0.207 NA ATOM 31 C LIG 1 -4.601 -0.739 -1.531 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -3.601 -1.695 -1.671 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -2.390 -1.504 -1.004 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 C LIG 1 -5.887 -0.928 -2.282 0.00 0.00 +0.265 C ATOM 35 N LIG 1 -7.085 -0.390 -1.782 0.00 0.00 -0.297 N ATOM 36 C LIG 1 -7.255 0.011 -0.389 0.00 0.00 +0.132 C ATOM 37 O LIG 1 -5.843 -1.550 -3.346 0.00 0.00 -0.268 OA BRANCH 35 38 ATOM 38 C LIG 1 -8.266 -0.399 -2.662 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -9.129 0.856 -2.516 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -9.098 -1.666 -2.454 0.00 0.00 +0.028 C ENDBRANCH 35 38 ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -3.049 1.682 0.600 0.00 0.00 -0.478 OA ATOM 42 C LIG 1 -4.136 2.601 0.554 0.00 0.00 +0.279 C ENDBRANCH 29 41 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7