REMARK Name = BDB005855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.305 -1.153 -0.332 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.548 -0.011 -0.566 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.344 1.095 -0.311 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.499 0.545 0.236 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.525 1.357 0.720 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.316 2.718 0.612 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.214 3.266 0.050 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.220 2.484 -0.449 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.466 -0.817 0.203 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.317 3.693 1.109 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.552 3.311 1.474 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.994 2.410 1.446 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.206 4.420 1.851 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.365 4.465 2.228 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.357 5.489 1.738 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.123 4.966 1.239 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.140 3.195 -1.113 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.709 4.059 -0.409 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.739 4.714 -1.076 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.815 5.744 -0.223 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.885 4.502 -2.437 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.076 3.695 -3.163 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.073 3.083 -2.488 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.837 -2.561 -0.668 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 -1.682 -3.637 -0.023 0.00 0.00 +0.099 A ATOM 26 N LIG 1 -1.122 -4.559 0.783 0.00 0.00 -0.173 NA ATOM 27 N LIG 1 -2.154 -5.343 1.149 0.00 0.00 -0.274 N ATOM 28 C LIG 1 -1.924 -6.441 2.056 0.00 0.00 +0.172 C ATOM 29 C LIG 1 -3.338 -4.987 0.579 0.00 0.00 +0.108 A ATOM 30 C LIG 1 -3.069 -3.884 -0.194 0.00 0.00 +0.047 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 O LIG 1 -0.844 -2.630 -2.109 0.00 0.00 -0.363 OA BRANCH 31 33 ATOM 32 C LIG 1 1.332 -3.570 -2.686 0.00 0.00 +0.034 C ATOM 33 C LIG 1 -0.173 -3.770 -2.644 0.00 0.00 +0.158 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.849 -0.016 -0.970 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.851 -0.321 0.167 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.728 0.676 1.336 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.036 0.804 2.107 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.149 1.387 1.220 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.520 1.030 1.794 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.021 0.946 -0.251 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.289 -0.385 -0.391 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8