REMARK Name = BDB023636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.073 0.205 -0.234 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.358 1.343 0.197 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.985 1.377 0.019 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.030 2.423 0.395 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.219 2.016 -0.036 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.192 0.665 -0.601 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.320 3.427 1.016 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.273 0.328 -0.548 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.951 -0.793 -0.965 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.297 -1.829 -1.503 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.338 -0.862 -0.810 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.703 0.635 -2.050 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.281 1.597 -2.991 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.745 1.570 -4.309 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.632 0.576 -4.710 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.219 0.554 -6.326 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.052 -0.397 -3.808 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.587 -0.370 -2.490 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.590 0.134 -0.040 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.766 -0.427 1.360 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.409 0.345 2.318 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.430 -0.388 3.407 0.00 0.00 +0.199 A ATOM 23 N LIG 1 4.846 -1.603 3.200 0.00 0.00 -0.339 N ATOM 24 C LIG 1 4.709 -2.642 4.188 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.426 -1.654 1.901 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.314 -0.149 -2.497 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.382 -0.697 -1.074 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 5.119 1.470 -0.097 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.578 1.580 0.762 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.983 -0.199 0.217 0.00 0.00 -0.344 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.597 -0.499 1.578 0.00 0.00 +0.122 C ATOM 32 C LIG 1 -1.041 -1.922 1.825 0.00 0.00 +0.037 C ATOM 33 C LIG 1 -2.478 -2.364 2.192 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -2.773 -0.879 2.511 0.00 0.00 +0.037 C BRANCH 33 35 ATOM 35 C LIG 1 -2.600 -3.351 3.336 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 O LIG 1 -3.972 -3.475 3.682 0.00 0.00 -0.395 OA ATOM 37 H LIG 1 -4.032 -4.134 4.394 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.436 2.670 0.438 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -3.595 2.682 -0.533 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -3.569 3.580 -1.542 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -4.573 3.510 -2.444 0.00 0.00 +0.133 A ATOM 42 C LIG 1 -5.595 2.593 -2.373 0.00 0.00 +0.088 A ATOM 43 C LIG 1 -5.547 1.736 -1.299 0.00 0.00 +0.133 A ATOM 44 N LIG 1 -4.569 1.760 -0.368 0.00 0.00 -0.237 NA BRANCH 42 45 ATOM 45 C LIG 1 -6.633 2.536 -3.342 0.00 0.00 +0.102 C ATOM 46 N LIG 1 -7.486 2.491 -4.127 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12