REMARK Name = BDB038403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.816 -2.241 -0.676 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.587 -1.705 -0.676 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.301 -0.686 0.156 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.269 -0.180 1.017 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.573 -0.694 0.993 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.833 -1.761 0.131 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.011 -0.118 0.116 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.034 -0.580 -0.683 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.117 -1.524 -1.446 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.164 0.332 -0.456 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.427 0.294 -1.018 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.341 1.293 -0.653 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.954 2.284 0.280 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.665 2.304 0.852 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.776 1.308 0.456 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.359 1.068 0.869 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.261 3.379 1.826 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.525 2.894 2.864 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.321 4.020 2.391 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.503 4.344 1.243 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.739 1.284 -1.230 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.570 0.308 -0.528 0.00 0.00 -0.310 NA ATOM 23 H LIG 1 6.548 0.525 0.468 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 7.965 0.331 -0.981 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 8.187 -0.225 -2.397 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 9.572 -0.193 -2.754 0.00 0.00 -0.382 OA ATOM 27 C LIG 1 10.286 -1.336 -2.299 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.646 -0.099 1.817 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.964 1.282 1.775 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.966 1.802 2.613 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.680 0.965 3.474 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.388 -0.399 3.508 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -5.381 -0.923 2.691 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -4.255 2.218 0.904 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.331 2.279 -0.466 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.159 1.505 -1.350 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.447 3.239 -0.855 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.867 3.756 0.203 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.386 3.127 1.309 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -7.706 1.503 4.318 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -8.545 1.931 4.996 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 1 42 ATOM 42 N LIG 1 -3.016 -3.276 -1.591 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -2.097 -3.350 -2.039 0.00 0.00 +0.147 HD BRANCH 42 45 ATOM 44 C LIG 1 -4.794 -4.938 -1.450 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -3.395 -4.555 -0.996 0.00 0.00 +0.099 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 12