REMARK Name = BDB005468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.264 0.560 0.789 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.423 -0.184 -0.055 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.808 -0.132 0.525 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.174 -0.673 0.357 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.812 -0.119 1.590 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.921 0.650 2.385 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.096 1.163 3.477 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.677 0.615 1.654 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.581 1.083 1.804 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.170 -0.375 1.935 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.947 0.566 2.632 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.461 1.791 2.882 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.275 0.292 2.969 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.229 1.461 3.802 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.856 -0.921 2.609 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.110 -1.856 1.896 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.780 -1.582 1.556 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.882 -0.201 -0.901 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.385 -1.139 -1.816 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -4.054 -0.717 -2.965 0.00 0.00 +0.141 A ATOM 21 F LIG 1 -4.513 -1.648 -3.813 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.242 0.636 -3.230 0.00 0.00 +0.087 A ATOM 23 C LIG 1 -3.752 1.582 -2.326 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -3.080 1.167 -1.171 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.928 1.051 -4.414 0.00 0.00 +0.102 C ATOM 26 N LIG 1 -5.478 1.413 -5.370 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 28 ATOM 27 C LIG 1 3.656 -0.202 0.594 0.00 0.00 +0.230 A ATOM 28 C LIG 1 2.691 0.783 0.596 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.194 2.052 0.452 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.501 2.330 0.257 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.368 1.303 0.238 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.971 0.031 0.401 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 6.720 1.564 0.007 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.117 2.939 0.268 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.621 0.525 0.481 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.312 -2.434 0.913 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.236 -1.511 0.773 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.814 -0.838 -1.300 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.390 -2.305 -1.361 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.358 -0.057 -2.531 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7