REMARK Name = BDB036360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.848 -2.402 -0.357 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.823 -3.370 -1.369 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.599 -3.896 -1.857 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.600 -3.420 -1.318 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.955 -4.181 -2.082 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.965 -5.125 -3.094 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.621 -2.443 -0.291 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.368 -4.879 -2.879 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.625 -1.971 0.173 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.132 -1.744 0.162 0.00 0.00 +0.060 C BRANCH 10 23 ATOM 11 C LIG 1 3.744 0.431 2.184 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.466 0.749 0.744 0.00 0.00 -0.023 A ATOM 13 C LIG 1 3.426 2.070 0.306 0.00 0.00 +0.068 A ATOM 14 N LIG 1 3.624 3.255 1.062 0.00 0.00 -0.262 N ATOM 15 H LIG 1 3.056 3.236 1.913 0.00 0.00 +0.168 HD ATOM 16 N LIG 1 3.318 4.359 0.185 0.00 0.00 -0.161 NA ATOM 17 H LIG 1 4.120 5.001 0.190 0.00 0.00 +0.168 HD ATOM 18 N LIG 1 3.187 3.823 -1.143 0.00 0.00 -0.252 N ATOM 19 C LIG 1 2.195 4.408 -2.035 0.00 0.00 +0.151 C ATOM 20 C LIG 1 3.174 2.423 -1.026 0.00 0.00 +0.068 A ATOM 21 C LIG 1 2.950 1.455 -1.980 0.00 0.00 +0.026 A ATOM 22 C LIG 1 2.964 0.119 -1.573 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.193 -0.254 -0.219 0.00 0.00 -0.035 A ENDBRANCH 10 23 BRANCH 10 24 ATOM 24 C LIG 1 4.464 -2.403 -0.231 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 4.616 -3.771 0.367 0.00 0.00 +0.306 C ATOM 26 O LIG 1 4.764 -4.811 -0.254 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 4.624 -3.768 1.713 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 4.737 -4.713 1.952 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 -1.895 -1.869 0.303 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 -2.515 -0.844 -0.555 0.00 0.00 -0.286 NA ATOM 31 C LIG 1 -1.760 0.431 -0.605 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -2.262 1.336 -1.744 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -1.603 1.233 0.690 0.00 0.00 +0.103 A ATOM 34 C LIG 1 -2.446 1.111 1.805 0.00 0.00 +0.144 A ATOM 35 C LIG 1 -2.136 1.816 2.970 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -1.035 2.657 2.994 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -0.287 2.747 1.844 0.00 0.00 +0.213 A ATOM 38 O LIG 1 -3.547 0.306 1.905 0.00 0.00 -0.485 OA ATOM 39 C LIG 1 -4.385 0.366 0.747 0.00 0.00 +0.191 C ATOM 40 N LIG 1 -0.525 2.074 0.708 0.00 0.00 -0.213 NA ATOM 41 C LIG 1 -3.955 -0.693 -0.292 0.00 0.00 +0.130 C BRANCH 39 42 ATOM 42 C LIG 1 -5.800 0.109 1.210 0.00 0.00 +0.031 C ATOM 43 C LIG 1 -6.621 1.232 1.794 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -6.977 0.664 0.448 0.00 0.00 +0.007 C ENDBRANCH 39 42 BRANCH 37 45 ATOM 45 O LIG 1 0.796 3.562 1.809 0.00 0.00 -0.492 OA ATOM 46 H LIG 1 1.113 3.433 0.891 0.00 0.00 +0.294 HD ENDBRANCH 37 45 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 9