REMARK Name = BDB011406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.442 -0.156 1.085 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.606 0.472 0.148 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.676 0.332 0.599 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.050 0.723 0.180 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.821 0.242 1.371 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -2.001 -0.414 2.326 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -2.279 -0.912 3.403 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.666 -0.314 1.802 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.648 -0.640 2.122 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.207 0.284 1.564 0.00 0.00 +0.163 A ATOM 11 N LIG 1 -5.075 1.239 1.068 0.00 0.00 -0.250 N ATOM 12 C LIG 1 -4.765 2.525 0.490 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -6.379 0.989 1.332 0.00 0.00 -0.172 NA ATOM 14 C LIG 1 -6.355 -0.120 2.079 0.00 0.00 +0.097 A ATOM 15 C LIG 1 -7.607 -0.722 2.584 0.00 0.00 +0.070 C ATOM 16 C LIG 1 -5.040 -0.570 2.255 0.00 0.00 +0.186 A ATOM 17 F LIG 1 -4.694 -1.692 2.893 0.00 0.00 -0.200 F ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.518 0.058 -1.103 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.901 0.839 -2.208 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.339 0.238 -3.392 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.398 -1.150 -3.486 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.932 -1.885 -4.946 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.022 -1.943 -2.406 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.586 -1.343 -1.222 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.586 -1.106 0.162 0.00 0.00 +0.228 A ATOM 26 C LIG 1 2.899 -0.236 0.985 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.713 0.566 1.748 0.00 0.00 +0.129 A ATOM 28 N LIG 1 5.061 0.548 1.693 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.644 -0.322 0.850 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.932 -1.152 0.072 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 7.037 -0.379 0.797 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.577 -0.968 -0.416 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.714 0.797 1.318 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.626 -2.925 -1.323 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.840 -1.963 -0.628 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.075 1.195 -1.036 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.503 2.609 -1.144 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.881 0.405 -2.328 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6