REMARK Name = BDB040695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.187 1.802 0.581 0.00 0.00 -0.326 N ATOM 2 C LIG 1 2.349 1.895 1.743 0.00 0.00 +0.129 C ATOM 3 C LIG 1 1.193 2.249 0.788 0.00 0.00 +0.111 C ATOM 4 C LIG 1 2.067 1.590 -0.297 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 7.071 0.091 0.287 0.00 0.00 +0.035 A ATOM 6 C LIG 1 6.241 0.211 -0.826 0.00 0.00 +0.132 A ATOM 7 F LIG 1 6.651 -0.236 -2.021 0.00 0.00 -0.205 F ATOM 8 C LIG 1 4.966 0.771 -0.737 0.00 0.00 +0.062 A ATOM 9 C LIG 1 4.467 1.225 0.488 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.291 1.111 1.611 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.563 0.548 1.505 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.306 0.440 2.616 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 9.063 -3.166 -2.917 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 8.905 -2.419 -1.955 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.456 -1.163 -1.935 0.00 0.00 -0.256 N ATOM 16 H LIG 1 9.953 -0.893 -2.772 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 9.236 -0.158 -1.025 0.00 0.00 +0.227 C ATOM 18 O LIG 1 9.635 0.984 -1.249 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.456 -0.518 0.233 0.00 0.00 +0.111 C ATOM 20 C LIG 1 8.457 -2.031 0.474 0.00 0.00 +0.027 C ATOM 21 C LIG 1 8.051 -2.802 -0.771 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 -0.087 1.581 1.083 0.00 0.00 -0.275 N ATOM 23 H LIG 1 -0.333 1.271 2.013 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 -1.050 1.388 0.139 0.00 0.00 +0.401 C ATOM 25 O LIG 1 -0.962 1.708 -1.035 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -2.122 0.785 0.709 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.211 0.512 -0.205 0.00 0.00 +0.213 C ATOM 28 C LIG 1 -4.512 0.031 0.456 0.00 0.00 +0.155 C ATOM 29 N LIG 1 -5.239 0.954 -0.433 0.00 0.00 -0.278 N ATOM 30 C LIG 1 -6.113 0.516 -1.408 0.00 0.00 +0.309 C ATOM 31 N LIG 1 -7.167 -0.269 -0.997 0.00 0.00 -0.255 N ATOM 32 C LIG 1 -7.826 -0.344 0.244 0.00 0.00 +0.041 A ATOM 33 C LIG 1 -8.839 -1.307 0.177 0.00 0.00 -0.024 A ATOM 34 C LIG 1 -9.650 -1.583 1.267 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -9.454 -0.852 2.438 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.464 0.141 2.499 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -8.871 -1.960 -1.170 0.00 0.00 +0.056 C ATOM 38 C LIG 1 -7.647 0.405 1.394 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -7.950 -1.035 -1.972 0.00 0.00 +0.120 C ATOM 40 O LIG 1 -5.919 0.760 -2.600 0.00 0.00 -0.252 OA ATOM 41 C LIG 1 -4.014 1.713 -0.730 0.00 0.00 +0.155 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 5