REMARK Name = BDB011869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.465 -0.008 0.041 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.038 -0.501 -1.342 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.969 -0.113 -2.499 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.772 -1.935 -1.186 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -2.866 -2.824 -1.213 0.00 0.00 +0.217 C ATOM 6 O LIG 1 -3.908 -2.592 -1.828 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -2.795 -4.101 -0.399 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.507 -2.282 -0.608 0.00 0.00 +0.059 A ATOM 9 C LIG 1 0.252 -1.483 0.298 0.00 0.00 +0.058 A ATOM 10 C LIG 1 1.432 -2.098 0.799 0.00 0.00 +0.026 A ATOM 11 C LIG 1 1.913 -3.340 0.368 0.00 0.00 +0.021 A ATOM 12 C LIG 1 1.225 -4.039 -0.603 0.00 0.00 +0.054 A ATOM 13 N LIG 1 -0.035 -0.120 0.769 0.00 0.00 -0.264 N ATOM 14 C LIG 1 0.030 -3.509 -1.081 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -1.228 0.614 0.672 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -1.315 1.781 1.089 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 -4.503 0.988 1.019 0.00 0.00 +0.230 C ATOM 18 N LIG 1 -3.539 0.993 0.029 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -3.271 1.908 -0.314 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -4.631 0.073 1.830 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -5.403 2.244 1.024 0.00 0.00 +0.137 C ATOM 22 C LIG 1 -4.700 3.353 1.802 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 -7.566 1.163 0.793 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -6.704 1.957 1.664 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -6.509 1.403 2.505 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 12 26 ATOM 26 C LIG 1 1.722 -5.288 -1.099 0.00 0.00 +0.099 C ATOM 27 N LIG 1 2.123 -6.300 -1.499 0.00 0.00 -0.191 NA ENDBRANCH 12 26 BRANCH 13 28 ATOM 28 C LIG 1 1.094 0.684 1.308 0.00 0.00 +0.152 C BRANCH 28 29 ATOM 29 C LIG 1 2.209 0.962 0.315 0.00 0.00 +0.012 A ATOM 30 C LIG 1 1.980 1.557 -0.932 0.00 0.00 +0.125 A ATOM 31 C LIG 1 3.027 1.761 -1.833 0.00 0.00 +0.046 A ATOM 32 C LIG 1 4.332 1.419 -1.476 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.612 0.871 -0.217 0.00 0.00 -0.017 A ATOM 34 C LIG 1 3.539 0.658 0.667 0.00 0.00 +0.017 A BRANCH 33 35 ATOM 35 C LIG 1 5.987 0.516 0.167 0.00 0.00 -0.018 A ATOM 36 C LIG 1 6.573 1.043 1.330 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.878 0.701 1.697 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.617 -0.175 0.906 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.055 -0.708 -0.251 0.00 0.00 +0.001 A ATOM 40 C LIG 1 6.751 -0.364 -0.617 0.00 0.00 +0.008 A ENDBRANCH 33 35 BRANCH 30 41 ATOM 41 O LIG 1 0.711 1.897 -1.317 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 0.512 3.307 -1.180 0.00 0.00 +0.277 C ENDBRANCH 30 41 ENDBRANCH 28 29 ENDBRANCH 13 28 TORSDOF 8