REMARK Name = BDB048924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.501 0.626 -1.053 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.958 0.493 -0.710 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.007 0.893 -1.652 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.718 0.169 -0.211 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.578 -0.384 0.881 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.240 0.241 -0.022 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.541 -1.261 0.166 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.818 -2.047 -1.138 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.443 -3.414 -0.810 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.886 -4.162 -2.069 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.051 -3.830 -3.305 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.624 -3.466 -2.929 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.569 -2.237 -2.015 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.302 1.100 1.285 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.988 2.458 0.917 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.195 2.398 0.354 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.670 1.074 2.021 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.828 -0.163 2.715 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.144 -0.204 3.406 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.822 2.236 3.027 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.364 2.442 2.816 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.173 2.354 3.771 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.399 1.258 4.812 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.708 0.153 -0.363 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.590 -0.596 0.328 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.909 0.812 -0.449 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.063 1.813 -1.151 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.054 0.217 0.396 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 N LIG 1 5.296 0.762 -0.139 0.00 0.00 -0.270 N ATOM 30 H LIG 1 5.248 1.577 -0.741 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 6.501 0.154 -0.008 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.697 -0.874 0.619 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 7.428 0.874 -0.679 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 8.814 0.447 -0.714 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.961 -0.911 -1.410 0.00 0.00 +0.055 C ATOM 36 C LIG 1 9.431 0.445 0.689 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.528 1.510 -1.560 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.931 0.545 1.890 0.00 0.00 +0.064 C BRANCH 38 39 ATOM 39 C LIG 1 2.638 0.073 2.539 0.00 0.00 +0.150 C ATOM 40 N LIG 1 2.326 -1.317 2.142 0.00 0.00 -0.263 NA ATOM 41 C LIG 1 2.304 -1.977 3.261 0.00 0.00 +0.215 C ATOM 42 N LIG 1 2.572 -1.284 4.412 0.00 0.00 -0.246 NA ATOM 43 C LIG 1 2.773 -0.077 4.019 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 44 ATOM 44 C LIG 1 0.474 0.121 -2.501 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 -0.222 1.060 -3.429 0.00 0.00 +0.061 A ATOM 46 N LIG 1 -1.531 1.436 -3.208 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 -1.829 2.259 -4.188 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -0.771 2.438 -5.032 0.00 0.00 -0.351 N ATOM 49 H LIG 1 -0.758 3.030 -5.852 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.262 1.678 -4.561 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19