REMARK Name = BDB039103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.549 -4.025 -0.303 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.191 -2.740 -0.672 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.827 -2.256 -0.478 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.637 -0.782 -0.727 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.703 0.049 -1.143 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.503 1.422 -1.342 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.247 2.011 -1.168 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.193 1.176 -0.778 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.152 1.399 -0.521 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.708 0.192 -0.133 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.198 -0.767 -0.166 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.081 -0.539 -1.315 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.372 -0.183 -0.555 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.016 -2.030 -1.635 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.612 -4.555 -0.605 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.136 -0.052 0.282 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.193 -0.731 1.667 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.271 -2.255 1.574 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.505 -2.726 0.787 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -4.013 -1.680 -0.220 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.863 -0.869 -0.804 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -4.609 -3.135 1.751 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -5.573 -2.448 2.048 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.410 -4.362 2.287 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.591 -4.799 1.986 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 3.922 -5.969 0.843 0.00 0.00 +0.282 C ATOM 27 O LIG 1 3.585 -4.644 0.434 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -0.793 2.716 -0.633 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -1.982 2.721 -1.601 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.104 3.306 0.756 0.00 0.00 +0.081 C BRANCH 30 31 ATOM 31 C LIG 1 -1.493 4.760 0.726 0.00 0.00 +0.061 A ATOM 32 N LIG 1 -0.830 5.584 -0.123 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -1.187 6.889 -0.084 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -2.163 7.365 0.773 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -2.823 6.559 1.632 0.00 0.00 -0.260 NA ATOM 36 C LIG 1 -2.463 5.255 1.595 0.00 0.00 +0.134 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7