REMARK Name = BDB022629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 -1.058 -1.396 0.00 0.00 +0.140 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.587 -0.009 -1.415 0.00 0.00 +0.034 A ATOM 3 C LIG 1 2.331 -0.490 -1.024 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.241 -0.544 -1.920 0.00 0.00 -0.025 A ATOM 5 C LIG 1 1.413 -0.067 -3.234 0.00 0.00 -0.043 A ATOM 6 C LIG 1 2.678 0.403 -3.621 0.00 0.00 +0.006 A ATOM 7 C LIG 1 3.752 0.430 -2.724 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 5.924 0.409 -0.595 0.00 0.00 +0.240 C ATOM 9 N LIG 1 4.604 0.005 -0.435 0.00 0.00 -0.284 N ATOM 10 H LIG 1 4.331 -0.344 0.476 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 6.435 0.796 -1.642 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 12 C LIG 1 8.919 -0.814 0.243 0.00 0.00 +0.240 C ATOM 13 N LIG 1 8.185 0.327 0.509 0.00 0.00 -0.282 N ATOM 14 C LIG 1 6.721 0.355 0.726 0.00 0.00 +0.188 C ATOM 15 C LIG 1 6.301 1.585 1.561 0.00 0.00 +0.191 C ATOM 16 O LIG 1 7.118 1.746 2.726 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 8.527 1.808 2.434 0.00 0.00 +0.179 C ATOM 18 C LIG 1 8.889 1.521 0.971 0.00 0.00 +0.137 C ATOM 19 O LIG 1 10.138 -0.882 0.391 0.00 0.00 -0.271 OA BRANCH 12 21 ATOM 20 C LIG 1 8.574 -3.233 0.099 0.00 0.00 +0.013 C ATOM 21 C LIG 1 8.162 -2.002 -0.234 0.00 0.00 +0.060 C ENDBRANCH 12 21 ENDBRANCH 8 14 ENDBRANCH 2 9 BRANCH 5 22 ATOM 22 C LIG 1 0.303 -0.063 -4.261 0.00 0.00 +0.032 C ATOM 23 C LIG 1 0.259 -1.363 -5.051 0.00 0.00 +0.009 C ENDBRANCH 5 22 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.799 0.034 -0.778 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -0.499 0.964 -1.047 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.078 -0.008 -0.265 0.00 0.00 +0.221 A ATOM 27 N LIG 1 -2.779 -1.201 -0.019 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -4.043 -1.167 0.503 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -4.446 -2.482 0.621 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -3.343 -3.223 0.122 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -4.630 0.023 0.790 0.00 0.00 -0.195 NA ATOM 32 C LIG 1 -3.948 1.107 0.540 0.00 0.00 +0.220 A ATOM 33 N LIG 1 -2.325 -2.453 -0.269 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -2.675 1.122 0.009 0.00 0.00 -0.181 NA BRANCH 29 35 ATOM 35 C LIG 1 -5.756 -2.993 1.138 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -5.567 -3.963 2.309 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -6.580 -3.649 0.025 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 N LIG 1 -4.461 2.347 0.791 0.00 0.00 -0.310 N ATOM 39 H LIG 1 -3.923 3.075 0.339 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 -5.877 2.602 1.009 0.00 0.00 +0.077 C ATOM 41 C LIG 1 -6.197 4.072 0.697 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -7.384 4.582 1.508 0.00 0.00 +0.161 C ATOM 43 O LIG 1 -8.292 3.517 1.763 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 -7.753 2.551 2.671 0.00 0.00 +0.161 C ATOM 45 C LIG 1 -6.266 2.283 2.451 0.00 0.00 +0.050 C ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10