REMARK Name = BDB039162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.136 -1.815 -1.060 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.902 -2.231 -0.591 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.939 -1.195 -0.237 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.536 -1.692 -0.004 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.212 -3.068 -0.050 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.896 -3.503 0.160 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.135 -2.603 0.446 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.199 -1.246 0.504 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.534 -0.101 0.741 0.00 0.00 -0.327 N ATOM 10 C LIG 1 0.333 0.975 0.711 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.556 0.576 0.423 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.285 -4.074 -0.386 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.495 -0.788 0.293 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.676 -3.558 -0.030 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.409 -0.652 -1.334 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.059 2.407 0.955 0.00 0.00 +0.056 C ATOM 17 C LIG 1 0.169 3.243 -0.319 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.107 4.740 -0.121 0.00 0.00 +0.098 C ATOM 19 C LIG 1 0.612 5.294 1.114 0.00 0.00 +0.015 C ATOM 20 C LIG 1 0.375 4.454 2.367 0.00 0.00 +0.001 C ATOM 21 C LIG 1 0.728 2.988 2.137 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -1.599 5.037 -0.070 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.474 4.212 0.142 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.887 6.341 -0.292 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.104 6.898 -0.464 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.304 -2.450 -1.677 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.022 -2.841 -1.187 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.961 -0.052 1.021 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 -2.811 0.458 -0.164 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.223 0.848 0.301 0.00 0.00 +0.008 C ATOM 31 C LIG 1 -5.089 -0.362 0.636 0.00 0.00 +0.032 C ATOM 32 C LIG 1 -5.183 -1.340 -0.538 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -3.786 -1.753 -1.015 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -2.901 -0.547 -1.324 0.00 0.00 +0.008 C BRANCH 32 35 ATOM 35 O LIG 1 -5.918 -2.478 -0.076 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -6.455 -3.271 -1.126 0.00 0.00 +0.194 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7