REMARK Name = BDB031376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.648 -1.056 -0.369 0.00 0.00 -0.324 N ATOM 2 C LIG 1 1.177 -2.448 -0.271 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.271 -2.571 -0.798 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.258 -1.750 -0.063 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.643 -0.499 0.439 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.612 -0.009 -0.323 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.676 -0.081 -0.839 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.761 0.850 -1.197 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.463 0.496 -1.034 0.00 0.00 +0.235 A ATOM 10 F LIG 1 2.575 1.423 -1.433 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.989 -0.737 -0.530 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.999 -1.647 -0.182 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.350 -1.328 -0.334 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 8.030 -0.438 -0.689 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 7.112 0.307 -1.010 0.00 0.00 +0.263 C ATOM 16 N LIG 1 7.309 1.565 -1.535 0.00 0.00 -0.305 N ATOM 17 H LIG 1 6.480 2.136 -1.684 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.636 2.131 -1.706 0.00 0.00 +0.176 C BRANCH 18 19 ATOM 19 C LIG 1 9.355 2.462 -0.400 0.00 0.00 +0.358 C ATOM 20 F LIG 1 10.593 2.949 -0.679 0.00 0.00 -0.208 F ATOM 21 F LIG 1 8.691 3.460 0.244 0.00 0.00 -0.208 F ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 -2.437 -1.500 -0.909 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 -3.638 -1.015 -0.128 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.361 0.101 -0.566 0.00 0.00 +0.152 A ATOM 25 F LIG 1 -3.973 0.759 -1.670 0.00 0.00 -0.203 F ATOM 26 C LIG 1 -5.483 0.545 0.131 0.00 0.00 +0.089 A ATOM 27 N LIG 1 -6.203 1.686 -0.323 0.00 0.00 -0.319 N ATOM 28 H LIG 1 -5.884 2.165 -1.156 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -7.332 2.211 0.296 0.00 0.00 +0.260 A ATOM 30 C LIG 1 -7.765 1.508 1.485 0.00 0.00 +0.085 A ATOM 31 C LIG 1 -7.069 0.407 1.921 0.00 0.00 +0.149 A ATOM 32 O LIG 1 -7.611 -0.126 3.038 0.00 0.00 -0.462 OA ATOM 33 C LIG 1 -8.688 0.661 3.332 0.00 0.00 +0.196 A ATOM 34 C LIG 1 -8.824 1.678 2.406 0.00 0.00 +0.055 A ATOM 35 O LIG 1 -7.908 3.199 -0.147 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -5.900 -0.144 1.287 0.00 0.00 +0.044 A ATOM 37 C LIG 1 -5.201 -1.262 1.734 0.00 0.00 +0.014 A ATOM 38 C LIG 1 -4.076 -1.696 1.025 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 6