REMARK Name = BDB036762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.092 -1.665 -0.164 0.00 0.00 +0.235 C ATOM 2 C LIG 1 0.704 -0.923 -1.267 0.00 0.00 +0.179 C ATOM 3 C LIG 1 2.213 -1.261 -1.231 0.00 0.00 +0.171 C ATOM 4 C LIG 1 2.401 -2.713 -0.760 0.00 0.00 +0.172 C ATOM 5 C LIG 1 1.780 -2.948 0.636 0.00 0.00 +0.175 C ATOM 6 O LIG 1 0.758 -1.999 0.939 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.021 -0.317 -0.475 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.479 0.543 0.401 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.457 1.295 0.886 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.633 0.914 0.291 0.00 0.00 +0.113 A ATOM 11 C LIG 1 4.368 -0.104 -0.596 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.919 1.523 0.583 0.00 0.00 +0.006 A ATOM 13 C LIG 1 5.985 2.600 1.477 0.00 0.00 +0.048 A ATOM 14 C LIG 1 7.210 3.193 1.767 0.00 0.00 +0.124 A ATOM 15 F LIG 1 7.258 4.222 2.623 0.00 0.00 -0.205 F ATOM 16 C LIG 1 8.385 2.737 1.185 0.00 0.00 +0.038 A ATOM 17 C LIG 1 8.336 1.667 0.295 0.00 0.00 +0.003 A ATOM 18 C LIG 1 7.110 1.063 -0.004 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 C LIG 1 -2.691 -1.302 -1.664 0.00 0.00 +0.132 C ATOM 20 N LIG 1 -2.353 -0.548 -0.466 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -1.243 -0.760 0.348 0.00 0.00 +0.247 C ATOM 22 O LIG 1 -1.180 -0.219 1.457 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.345 0.438 -0.022 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 -4.355 -0.139 0.987 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 -5.340 0.856 1.415 0.00 0.00 -0.342 N ATOM 26 H LIG 1 -4.922 1.587 1.987 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 -6.321 1.335 0.549 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -6.966 2.541 0.868 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -7.997 3.054 0.074 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -8.413 2.341 -1.041 0.00 0.00 +0.117 A ATOM 31 C LIG 1 -7.824 1.127 -1.360 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -6.794 0.622 -0.559 0.00 0.00 +0.026 A BRANCH 30 33 ATOM 33 O LIG 1 -9.413 2.797 -1.847 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -9.741 3.636 -1.485 0.00 0.00 +0.292 HD ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 21 BRANCH 2 35 ATOM 35 O LIG 1 0.191 -1.325 -2.559 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 0.484 -0.657 -3.207 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 3.753 -3.147 -0.917 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 3.961 -3.749 -0.167 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 2.788 -2.936 1.793 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 3.783 -3.942 1.599 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 4.335 -3.929 2.404 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12