REMARK Name = BDB022719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.139 1.755 0.987 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.232 1.448 1.132 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.145 1.712 0.110 0.00 0.00 +0.069 A ATOM 4 C LIG 1 0.668 2.273 -1.080 0.00 0.00 +0.145 A ATOM 5 F LIG 1 1.528 2.526 -2.081 0.00 0.00 -0.204 F ATOM 6 C LIG 1 -0.671 2.601 -1.244 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -1.570 2.359 -0.205 0.00 0.00 +0.008 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.532 1.457 0.185 0.00 0.00 -0.283 N ATOM 9 H LIG 1 3.038 1.667 -0.669 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.262 1.085 1.298 0.00 0.00 +0.222 C ATOM 11 O LIG 1 2.807 0.909 2.426 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 4.755 0.898 1.035 0.00 0.00 +0.093 C ATOM 13 C LIG 1 4.971 -0.349 0.174 0.00 0.00 +0.120 C ATOM 14 N LIG 1 6.354 -0.488 -0.286 0.00 0.00 -0.297 N ATOM 15 C LIG 1 6.838 -1.777 -0.482 0.00 0.00 +0.239 C ATOM 16 O LIG 1 6.164 -2.791 -0.313 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 7.026 0.715 -0.786 0.00 0.00 +0.108 C ATOM 18 C LIG 1 6.095 1.919 -0.875 0.00 0.00 +0.020 C ATOM 19 C LIG 1 5.409 2.169 0.462 0.00 0.00 +0.016 C BRANCH 15 20 ATOM 20 C LIG 1 8.226 -1.939 -0.976 0.00 0.00 +0.064 C ATOM 21 C LIG 1 9.292 -1.459 -0.319 0.00 0.00 -0.007 C BRANCH 21 22 ATOM 22 C LIG 1 10.707 -1.661 -0.778 0.00 0.00 +0.111 C BRANCH 22 23 ATOM 23 N LIG 1 11.622 -2.267 0.195 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 11.200 -3.604 0.610 0.00 0.00 +0.104 C ATOM 25 C LIG 1 11.899 -1.413 1.346 0.00 0.00 +0.104 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 15 20 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 -2.060 1.456 2.154 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 N LIG 1 -3.470 1.530 1.829 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -3.843 2.472 1.844 0.00 0.00 +0.149 HD BRANCH 27 32 ATOM 29 C LIG 1 -3.904 -2.625 -0.235 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -4.535 -1.399 -0.165 0.00 0.00 +0.168 A ATOM 31 N LIG 1 -3.788 -0.633 0.695 0.00 0.00 -0.183 N ATOM 32 C LIG 1 -4.174 0.689 0.992 0.00 0.00 +0.223 A ATOM 33 N LIG 1 -5.264 1.154 0.438 0.00 0.00 -0.161 NA ATOM 34 C LIG 1 -5.967 0.327 -0.411 0.00 0.00 +0.323 A ATOM 35 N LIG 1 -2.714 -1.277 1.201 0.00 0.00 -0.170 NA ATOM 36 N LIG 1 -5.655 -0.889 -0.739 0.00 0.00 -0.175 NA ATOM 37 C LIG 1 -2.786 -2.481 0.627 0.00 0.00 +0.141 A BRANCH 29 39 ATOM 38 C LIG 1 -3.262 -4.206 -2.071 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -4.319 -3.826 -1.032 0.00 0.00 +0.018 C ATOM 40 C LIG 1 -4.638 -5.020 -0.128 0.00 0.00 +0.012 C ENDBRANCH 29 39 BRANCH 34 41 ATOM 41 O LIG 1 -7.089 0.864 -0.953 0.00 0.00 -0.459 OA BRANCH 41 42 ATOM 42 C LIG 1 -7.564 2.167 -0.543 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -8.502 2.683 -1.637 0.00 0.00 +0.060 C ATOM 44 C LIG 1 -9.811 1.887 -1.685 0.00 0.00 +0.087 C ATOM 45 N LIG 1 -10.507 1.797 -0.395 0.00 0.00 -0.305 NA ATOM 46 C LIG 1 -11.156 3.050 -0.020 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -9.614 1.285 0.652 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -8.307 2.071 0.792 0.00 0.00 +0.060 C ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11