REMARK Name = BDB064617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.598 -2.900 1.020 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.196 -2.751 -0.093 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.252 -3.523 -0.746 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.419 -2.247 2.047 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.630 -2.223 0.291 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.177 -3.331 1.023 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.802 -3.838 0.889 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.910 -4.757 -0.324 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.264 -5.446 -0.085 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.016 -4.525 0.902 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.679 -2.276 -0.367 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.043 -6.721 0.509 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.654 -7.302 -0.168 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -2.886 -0.869 0.418 0.00 0.00 +0.163 C BRANCH 14 17 ATOM 15 C LIG 1 -3.593 0.786 -2.925 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -2.821 0.025 -1.882 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -3.427 -0.005 -0.646 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -4.440 0.062 -0.652 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -1.734 -0.493 -2.122 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.136 -0.274 1.812 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -2.441 1.053 2.023 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.132 2.259 1.848 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.481 3.482 2.021 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.131 3.514 2.366 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.435 2.321 2.549 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.086 1.098 2.378 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 1.392 -1.907 -0.032 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 2.563 -2.808 0.399 0.00 0.00 +0.231 C ATOM 29 O LIG 1 2.562 -4.030 0.262 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.659 -2.167 0.903 0.00 0.00 -0.328 N ATOM 31 H LIG 1 3.608 -1.205 1.216 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 4.400 -2.748 1.275 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 1.693 -1.266 -1.395 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 2.343 0.092 -1.262 0.00 0.00 -0.045 A ATOM 35 C LIG 1 1.574 1.203 -0.897 0.00 0.00 +0.004 A ATOM 36 C LIG 1 2.167 2.461 -0.753 0.00 0.00 +0.009 A ATOM 37 C LIG 1 3.541 2.646 -0.974 0.00 0.00 -0.018 A ATOM 38 C LIG 1 4.302 1.521 -1.338 0.00 0.00 +0.009 A ATOM 39 C LIG 1 3.712 0.261 -1.482 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 4.162 3.977 -0.840 0.00 0.00 -0.018 A ATOM 41 C LIG 1 3.590 5.108 -1.450 0.00 0.00 +0.008 A ATOM 42 C LIG 1 4.179 6.370 -1.332 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.354 6.526 -0.602 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.935 5.422 0.015 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.345 4.160 -0.105 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 2 27 TORSDOF 11