REMARK Name = BDB027371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.211 1.235 -0.468 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.192 0.571 -1.216 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.434 1.201 -1.427 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.674 2.478 -0.921 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.727 3.140 -0.217 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.543 2.516 -0.015 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.957 3.192 -1.101 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.765 3.010 -2.242 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.976 3.694 -2.391 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -6.395 4.573 -1.402 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -7.554 5.227 -1.547 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.624 4.785 -0.270 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.413 4.101 -0.124 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 2.868 0.339 1.548 0.00 0.00 +0.075 C ATOM 15 C LIG 1 1.341 0.456 1.224 0.00 0.00 +0.133 C ATOM 16 N LIG 1 1.032 0.626 -0.220 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.117 1.132 -1.080 0.00 0.00 +0.105 C ATOM 18 C LIG 1 3.039 2.106 -0.356 0.00 0.00 +0.021 C ATOM 19 C LIG 1 3.549 1.627 1.011 0.00 0.00 +0.031 C BRANCH 14 26 ATOM 20 C LIG 1 6.162 -1.792 -1.452 0.00 0.00 +0.068 C ATOM 21 C LIG 1 5.055 -1.957 -0.457 0.00 0.00 +0.074 A ATOM 22 C LIG 1 4.644 -3.226 -0.077 0.00 0.00 +0.144 A ATOM 23 F LIG 1 5.218 -4.321 -0.596 0.00 0.00 -0.204 F ATOM 24 C LIG 1 3.623 -3.357 0.847 0.00 0.00 +0.042 A ATOM 25 C LIG 1 3.037 -2.208 1.375 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.484 -0.949 0.956 0.00 0.00 +0.063 A ATOM 27 N LIG 1 4.487 -0.827 0.042 0.00 0.00 -0.252 NA ENDBRANCH 14 26 BRANCH 14 28 ATOM 28 N LIG 1 3.091 0.347 3.023 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 2.571 -0.414 3.456 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 2.724 1.207 3.425 0.00 0.00 +0.119 HD ENDBRANCH 14 28 ENDBRANCH 1 16 BRANCH 2 31 ATOM 31 C LIG 1 -0.968 -0.806 -1.791 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.997 -1.842 -0.779 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -2.090 -2.271 -0.079 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -1.603 -3.263 0.759 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.531 -3.865 1.626 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -3.821 -3.462 1.574 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -4.152 -2.485 0.702 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.255 -3.474 0.546 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -3.357 -1.833 -0.170 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 0.067 -2.618 -0.402 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -2.193 -4.873 2.522 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.999 -5.426 2.781 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -1.348 -5.369 2.261 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7