REMARK Name = BDB007435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.322 -0.851 -0.273 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.789 0.458 -0.934 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -3.279 0.723 -0.854 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -3.783 0.951 -2.138 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.113 1.219 -2.392 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.977 1.242 -1.296 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.495 0.986 -0.003 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.331 0.990 1.046 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.649 1.568 -1.553 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.774 0.811 -3.074 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.882 0.869 -4.077 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.144 0.716 0.230 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.576 0.445 -2.479 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.549 0.173 -3.079 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.831 1.533 -0.346 0.00 0.00 +0.040 C ATOM 16 C LIG 1 0.408 0.713 0.087 0.00 0.00 +0.145 C ATOM 17 N LIG 1 0.144 -0.717 -0.241 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.497 -0.873 -1.196 0.00 0.00 +0.123 HD ENDROOT BRANCH 16 19 ATOM 19 C LIG 1 1.723 1.176 -0.580 0.00 0.00 +0.230 C ATOM 20 N LIG 1 2.708 0.210 -0.555 0.00 0.00 -0.311 N ATOM 21 H LIG 1 2.529 -0.620 0.015 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.900 2.300 -1.038 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 4.067 0.491 -0.968 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 4.953 -0.765 -1.014 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 O LIG 1 4.452 -1.652 -2.027 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 3.562 -1.916 -1.720 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 5.043 -1.549 0.308 0.00 0.00 +0.170 C BRANCH 27 28 ATOM 28 O LIG 1 3.731 -1.996 0.709 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 3.837 -2.306 1.632 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 5.659 -0.745 1.454 0.00 0.00 +0.189 C BRANCH 30 31 ATOM 31 O LIG 1 5.749 -1.588 2.606 0.00 0.00 -0.392 OA ATOM 32 H LIG 1 6.502 -2.191 2.471 0.00 0.00 +0.210 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 16 19 BRANCH 1 33 ATOM 33 C LIG 1 -1.788 -2.145 -0.975 0.00 0.00 +0.026 C BRANCH 33 35 ATOM 34 C LIG 1 -0.087 -3.795 0.028 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -1.572 -3.491 -0.222 0.00 0.00 -0.036 C ATOM 36 C LIG 1 -2.323 -3.501 1.121 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -2.149 -4.618 -1.105 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 15 38 ATOM 38 C LIG 1 -1.403 2.337 0.842 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -0.457 3.354 1.441 0.00 0.00 -0.046 A ATOM 40 C LIG 1 -0.096 3.272 2.795 0.00 0.00 +0.023 A ATOM 41 C LIG 1 0.771 4.213 3.351 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 1.210 4.092 5.011 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 1.285 5.248 2.574 0.00 0.00 +0.020 A ATOM 44 C LIG 1 0.925 5.343 1.231 0.00 0.00 +0.002 A ATOM 45 C LIG 1 0.056 4.405 0.669 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 15 38 TORSDOF 12