REMARK Name = BDB005700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.955 -0.948 0.981 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.422 -0.189 -0.045 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.306 1.113 0.424 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.582 0.990 1.788 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.464 2.080 2.647 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.079 3.261 2.048 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.151 3.420 0.721 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.021 2.361 -0.125 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.993 -0.274 2.102 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.083 4.478 2.861 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.438 5.622 2.262 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -0.612 5.762 1.281 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.509 6.555 3.220 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.802 7.728 3.061 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.194 5.966 4.421 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.083 4.588 4.137 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.199 2.674 -1.533 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.421 3.149 -2.027 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.551 3.467 -3.376 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -3.048 4.027 -3.999 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.447 3.317 -4.199 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.759 2.885 -3.762 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.857 2.591 -2.443 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.902 -2.302 0.687 0.00 0.00 +0.130 C ATOM 25 N LIG 1 1.412 -2.211 0.782 0.00 0.00 -0.292 N ATOM 26 C LIG 1 0.966 -3.218 1.772 0.00 0.00 +0.109 C ATOM 27 C LIG 1 2.229 -3.877 2.313 0.00 0.00 +0.021 C ATOM 28 C LIG 1 3.206 -3.727 1.164 0.00 0.00 +0.030 C BRANCH 24 31 ATOM 29 C LIG 1 4.574 0.380 -0.180 0.00 0.00 +0.071 C ATOM 30 C LIG 1 4.232 -0.803 -0.996 0.00 0.00 +0.106 A ATOM 31 C LIG 1 3.525 -1.967 -0.633 0.00 0.00 +0.127 A ATOM 32 N LIG 1 3.426 -2.771 -1.698 0.00 0.00 -0.052 NA ATOM 33 O LIG 1 4.090 -2.101 -2.720 0.00 0.00 -0.242 OA ATOM 34 N LIG 1 4.582 -0.877 -2.281 0.00 0.00 -0.054 NA ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.077 -0.699 -1.360 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.355 -1.254 -1.562 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.468 -0.237 -1.254 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.816 -0.928 -1.076 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.808 -1.864 0.145 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.884 -2.939 -0.008 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.422 -2.486 0.402 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.602 -2.612 -0.878 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6