REMARK Name = BDB035246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.848 -1.363 1.991 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 1.048 -1.753 0.819 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -0.294 -2.428 1.217 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -0.815 -2.019 2.529 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -0.455 -0.639 2.847 0.00 0.00 +0.100 C ATOM 6 C LIG 1 1.082 -0.403 2.815 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.163 -0.804 1.620 0.00 0.00 +0.120 C BRANCH 7 18 ATOM 8 C LIG 1 8.928 -0.783 -1.835 0.00 0.00 +0.086 C ATOM 9 C LIG 1 7.652 -0.975 -1.048 0.00 0.00 +0.111 A ATOM 10 N LIG 1 6.807 0.080 -0.785 0.00 0.00 -0.284 N ATOM 11 C LIG 1 5.712 -0.102 0.074 0.00 0.00 +0.263 A ATOM 12 O LIG 1 5.054 0.842 0.508 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 5.363 -1.490 0.470 0.00 0.00 +0.069 A ATOM 14 C LIG 1 6.281 -2.471 0.086 0.00 0.00 +0.078 A ATOM 15 C LIG 1 6.079 -3.800 0.467 0.00 0.00 +0.028 A ATOM 16 C LIG 1 4.977 -4.155 1.235 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.053 -3.182 1.605 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.201 -1.838 1.204 0.00 0.00 -0.019 A ATOM 19 N LIG 1 7.422 -2.187 -0.663 0.00 0.00 -0.234 NA BRANCH 10 20 ATOM 20 C LIG 1 7.025 1.470 -1.236 0.00 0.00 +0.178 C ATOM 21 C LIG 1 8.182 2.157 -0.504 0.00 0.00 +0.242 C ATOM 22 O LIG 1 8.723 1.713 0.504 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.596 3.352 -1.053 0.00 0.00 -0.255 N ATOM 24 H LIG 1 9.367 3.803 -0.579 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 8.304 3.841 -2.302 0.00 0.00 +0.219 C ATOM 26 O LIG 1 8.908 4.806 -2.760 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 7.186 3.155 -3.057 0.00 0.00 +0.099 C ATOM 28 C LIG 1 7.143 1.663 -2.749 0.00 0.00 +0.044 C ENDBRANCH 10 20 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 4 29 ATOM 29 C LIG 1 -2.209 -2.382 2.779 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 C LIG 1 -3.262 -1.647 1.976 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -3.756 -2.180 0.781 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.731 -1.503 0.038 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.252 -0.271 0.465 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -4.753 0.249 1.674 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -3.779 -0.426 2.418 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 -6.322 0.500 -0.325 0.00 0.00 -0.003 C ATOM 37 C LIG 1 -6.766 -0.209 -1.642 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -7.835 0.605 -2.391 0.00 0.00 -0.010 C ATOM 39 C LIG 1 -9.064 0.777 -1.488 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -8.665 1.510 -0.200 0.00 0.00 -0.010 C ATOM 41 C LIG 1 -8.086 2.888 -0.557 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -6.855 2.724 -1.464 0.00 0.00 -0.010 C ATOM 43 C LIG 1 -7.263 1.985 -2.746 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -7.599 0.689 0.547 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -5.783 1.907 -0.722 0.00 0.00 +0.015 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 6