REMARK Name = BDB022777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.345 -2.718 0.405 0.00 0.00 +0.101 A ATOM 2 C LIG 1 1.098 -1.845 -0.421 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.676 -0.580 -0.067 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.275 -0.751 0.900 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.457 -2.043 1.243 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.070 -2.208 -1.427 0.00 0.00 +0.248 C ATOM 7 N LIG 1 3.372 -1.799 -1.238 0.00 0.00 -0.307 N ATOM 8 H LIG 1 3.969 -2.239 -1.930 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.778 -2.867 -2.418 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 3.945 -1.569 0.069 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 5.420 -1.264 -0.027 0.00 0.00 -0.003 A ATOM 12 C LIG 1 5.997 0.025 -0.106 0.00 0.00 +0.074 A ATOM 13 C LIG 1 7.403 0.155 -0.041 0.00 0.00 +0.029 A ATOM 14 C LIG 1 8.232 -0.966 0.037 0.00 0.00 +0.022 A ATOM 15 C LIG 1 7.670 -2.233 0.061 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 8.681 -3.620 0.147 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 6.285 -2.384 0.033 0.00 0.00 +0.027 A BRANCH 12 18 ATOM 18 N LIG 1 5.253 1.230 -0.245 0.00 0.00 -0.200 N ATOM 19 N LIG 1 5.787 2.434 0.080 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 4.828 3.329 -0.105 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 3.699 2.741 -0.602 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 3.987 1.465 -0.718 0.00 0.00 +0.250 A ENDBRANCH 12 18 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 23 ATOM 23 C LIG 1 0.441 -4.211 0.453 0.00 0.00 +0.217 C BRANCH 23 25 ATOM 24 C LIG 1 1.666 -4.619 2.440 0.00 0.00 +0.194 C ATOM 25 O LIG 1 1.686 -4.656 1.018 0.00 0.00 -0.377 OA ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 4 26 ATOM 26 C LIG 1 -1.016 0.302 1.587 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 C LIG 1 -2.060 0.925 0.696 0.00 0.00 -0.026 A ATOM 28 C LIG 1 -1.936 2.254 0.269 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -2.907 2.828 -0.557 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.020 2.085 -0.972 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.144 0.756 -0.545 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.175 0.183 0.282 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -5.075 2.703 -1.863 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 N LIG 1 -6.342 2.925 -1.168 0.00 0.00 -0.311 N ATOM 35 C LIG 1 -7.399 2.049 -1.410 0.00 0.00 +0.252 A ATOM 36 O LIG 1 -7.359 1.089 -2.175 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -8.660 2.329 -0.669 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -8.731 3.361 0.180 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -7.590 4.213 0.388 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -6.452 3.981 -0.276 0.00 0.00 +0.089 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10