REMARK Name = BDB007031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.406 1.335 0.288 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.980 0.402 1.139 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.355 0.286 1.421 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.578 -0.742 2.327 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.869 -1.011 2.720 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.929 -0.316 2.254 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 4.690 0.690 1.364 0.00 0.00 +0.047 A ATOM 8 C LIG 1 1.296 -1.396 2.762 0.00 0.00 +0.009 C ATOM 9 C LIG 1 0.995 -1.077 4.231 0.00 0.00 +0.017 C ATOM 10 C LIG 1 1.311 -2.910 2.535 0.00 0.00 +0.017 C ATOM 11 C LIG 1 3.410 1.025 0.923 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.275 -0.699 1.824 0.00 0.00 +0.124 C ATOM 13 O LIG 1 1.034 2.227 -0.290 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.117 1.251 0.089 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 0.121 -2.278 -2.443 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -1.174 -1.474 -2.595 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -2.269 -2.256 -1.967 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -1.914 -2.604 -1.075 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.382 -1.343 -1.643 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.984 -0.260 -0.583 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -1.515 0.022 -0.614 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -1.008 -0.041 -1.999 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -3.931 0.977 -0.722 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 N LIG 1 -5.371 0.668 -0.643 0.00 0.00 -0.296 NA ATOM 25 C LIG 1 -5.754 0.132 0.684 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -7.235 0.381 1.005 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -7.544 1.778 1.104 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -6.739 2.595 0.244 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -6.205 1.843 -0.986 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 5.892 1.442 0.837 0.00 0.00 +0.090 C BRANCH 30 31 ATOM 31 C LIG 1 6.267 1.065 -0.580 0.00 0.00 -0.041 A ATOM 32 C LIG 1 6.870 -0.177 -0.843 0.00 0.00 +0.007 A ATOM 33 C LIG 1 7.207 -0.535 -2.148 0.00 0.00 +0.038 A ATOM 34 C LIG 1 6.941 0.344 -3.190 0.00 0.00 +0.123 A ATOM 35 F LIG 1 7.265 -0.001 -4.443 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.343 1.575 -2.952 0.00 0.00 +0.038 A ATOM 37 C LIG 1 6.003 1.937 -1.647 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6