REMARK Name = BDB033846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.903 1.204 1.779 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.051 0.247 0.915 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.067 -0.269 1.534 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.442 0.248 2.318 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.355 -0.036 -0.244 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.043 -1.048 0.770 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.011 -0.043 0.106 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.571 -0.474 -1.075 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.146 -1.261 -1.549 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.302 1.033 0.629 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.411 0.398 -1.884 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -5.439 -0.398 -2.656 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.652 -0.158 -4.019 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -6.579 -0.918 -4.736 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -7.345 -1.887 -4.083 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.186 -2.096 -2.715 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -4.978 0.803 -4.729 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -4.409 1.827 -3.908 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -6.237 -1.356 -2.006 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -3.535 1.228 -2.823 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.797 -1.992 1.718 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.579 -3.087 0.988 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.375 -4.003 1.929 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.548 -4.760 2.969 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -2.510 -5.572 2.347 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -2.031 -6.113 3.066 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -2.935 -6.254 1.720 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 3.357 1.548 1.966 0.00 0.00 +0.234 C ATOM 29 N LIG 1 2.258 1.204 1.220 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.343 1.014 0.222 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 3.290 1.774 3.176 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.685 1.647 1.194 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 6.612 3.170 1.553 0.00 0.00 +0.213 C ATOM 34 N LIG 1 5.614 2.374 2.062 0.00 0.00 -0.304 N ATOM 35 H LIG 1 5.363 2.432 3.047 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.838 3.271 0.353 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 8.375 4.905 2.045 0.00 0.00 +0.013 C ATOM 38 C LIG 1 7.409 3.885 2.627 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 5.242 0.260 0.845 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.746 -0.270 -0.480 0.00 0.00 -0.045 A ATOM 41 C LIG 1 3.828 -1.329 -0.538 0.00 0.00 +0.012 A ATOM 42 C LIG 1 3.372 -1.828 -1.770 0.00 0.00 -0.018 A ATOM 43 C LIG 1 3.850 -1.253 -2.970 0.00 0.00 -0.018 A ATOM 44 C LIG 1 3.401 -1.757 -4.201 0.00 0.00 +0.008 A ATOM 45 C LIG 1 2.489 -2.813 -4.250 0.00 0.00 +0.001 A ATOM 46 C LIG 1 2.016 -3.378 -3.070 0.00 0.00 +0.001 A ATOM 47 C LIG 1 4.768 -0.193 -2.906 0.00 0.00 +0.009 A ATOM 48 C LIG 1 2.453 -2.888 -1.838 0.00 0.00 +0.008 A ATOM 49 C LIG 1 5.211 0.294 -1.675 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.352 2.653 1.859 0.00 0.00 +0.015 C ATOM 51 C LIG 1 0.054 3.235 0.469 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 -0.880 2.844 2.768 0.00 0.00 +0.002 C ATOM 53 C LIG 1 -0.675 2.378 4.202 0.00 0.00 +0.004 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 17