REMARK Name = BDB011117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.208 -1.077 0.871 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.518 -0.769 -0.283 0.00 0.00 -0.249 N ATOM 3 C LIG 1 0.967 -0.817 -0.305 0.00 0.00 +0.104 C ATOM 4 C LIG 1 1.388 -0.674 -1.782 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.093 -0.328 -2.437 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -0.121 0.009 -3.763 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.428 0.252 -4.165 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -2.444 0.133 -3.223 0.00 0.00 +0.113 A ATOM 9 N LIG 1 -2.244 -0.204 -1.925 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -0.976 -0.420 -1.558 0.00 0.00 +0.131 A ATOM 11 O LIG 1 -0.575 -1.507 1.850 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.754 -1.025 0.965 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 -3.304 1.393 1.199 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.268 0.237 0.456 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.272 0.362 -0.558 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.038 1.425 2.397 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.634 2.660 0.364 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.169 3.761 1.279 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -4.750 3.368 -1.698 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -4.574 2.302 -0.726 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.473 2.051 -0.315 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 -3.419 -2.249 0.289 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -4.949 -2.159 0.351 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -2.972 -3.561 0.946 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 1.585 0.284 0.590 0.00 0.00 +0.129 C BRANCH 25 26 ATOM 26 N LIG 1 2.823 -0.144 1.223 0.00 0.00 -0.297 N ATOM 27 H LIG 1 2.798 -0.267 2.225 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.045 -0.047 0.598 0.00 0.00 +0.304 C ATOM 29 N LIG 1 5.055 -0.500 1.415 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.760 -0.970 2.256 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 4.155 0.375 -0.545 0.00 0.00 -0.253 OA BRANCH 29 32 ATOM 32 C LIG 1 6.441 -0.496 1.156 0.00 0.00 +0.035 A ATOM 33 C LIG 1 7.270 -1.118 2.099 0.00 0.00 +0.023 A ATOM 34 C LIG 1 8.656 -1.148 1.920 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.226 -0.554 0.798 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.410 0.070 -0.143 0.00 0.00 +0.002 A ATOM 37 C LIG 1 7.023 0.100 0.036 0.00 0.00 +0.023 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8