REMARK Name = BDB007422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.837 -0.417 -0.211 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.580 -1.618 0.736 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.440 -2.820 0.399 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.218 -3.158 1.509 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.094 -4.225 1.516 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.189 -4.976 0.344 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.423 -4.640 -0.785 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.524 -5.360 -1.913 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.266 -6.319 0.293 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.978 -2.271 2.544 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.411 -2.293 3.457 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.544 -3.555 -0.771 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.041 -1.312 2.187 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.664 -0.389 2.893 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.975 -1.793 0.754 0.00 0.00 +0.069 C ATOM 16 C LIG 1 1.474 -0.645 -0.146 0.00 0.00 +0.150 C ATOM 17 N LIG 1 0.397 0.390 -0.105 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.410 0.818 0.831 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.499 -3.193 0.469 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.403 -4.157 1.490 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.858 -3.803 2.666 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.836 -5.470 1.300 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 1.680 -6.635 2.557 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 2.388 -5.847 0.081 0.00 0.00 +0.023 A ATOM 25 C LIG 1 2.502 -4.907 -0.942 0.00 0.00 +0.002 A ATOM 26 C LIG 1 2.062 -3.591 -0.751 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.812 -0.040 0.310 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.974 1.268 -0.102 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.149 1.716 -0.493 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.669 -0.669 0.918 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.126 2.063 0.267 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 3.995 2.607 1.690 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 5.142 3.526 2.109 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 5.208 4.662 1.235 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 4.401 5.186 1.386 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 6.514 2.845 2.102 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 7.495 3.775 2.565 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.331 4.590 2.051 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.113 0.405 0.073 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.656 1.365 -1.051 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -3.091 0.510 -2.260 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -1.576 2.351 -1.506 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -3.898 2.090 -0.422 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -4.947 3.225 -2.511 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -4.564 3.342 -1.041 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -3.794 4.639 -0.776 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12