REMARK Name = BDB052775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.528 3.152 0.942 0.00 0.00 +0.104 C ATOM 2 C LIG 1 -2.429 2.663 -0.222 0.00 0.00 +0.125 C ATOM 3 C LIG 1 -2.113 3.428 -1.525 0.00 0.00 +0.096 C ATOM 4 N LIG 1 -1.969 4.883 -1.386 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -2.503 5.355 -2.116 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.347 5.374 -0.073 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -1.497 4.712 1.007 0.00 0.00 +0.055 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.466 1.370 0.856 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.470 0.842 1.673 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.192 1.409 1.701 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.120 2.537 0.922 0.00 0.00 -0.015 A ATOM 12 C LIG 1 0.890 3.042 0.087 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.170 2.472 0.058 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.670 0.729 0.931 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.688 1.147 0.015 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.930 0.284 0.238 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.680 -1.032 -0.282 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 10.019 -4.596 0.636 0.00 0.00 +0.044 C ATOM 19 C LIG 1 8.894 -3.628 0.407 0.00 0.00 -0.047 A ATOM 20 C LIG 1 8.841 -2.858 -0.761 0.00 0.00 +0.027 A ATOM 21 C LIG 1 7.774 -1.984 -0.988 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 7.759 -1.085 -2.464 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 6.747 -1.861 -0.043 0.00 0.00 +0.157 A ATOM 24 C LIG 1 6.775 -2.662 1.105 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 5.503 -2.614 2.274 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 7.844 -3.535 1.330 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.338 1.154 -0.510 0.00 0.00 +0.223 C ATOM 28 N LIG 1 -3.105 0.253 0.241 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -1.584 0.749 -1.404 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.010 0.637 1.306 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.416 0.090 1.418 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.211 1.526 1.081 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -2.677 -1.157 0.214 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 -3.764 -2.165 -0.115 0.00 0.00 -0.027 A ATOM 35 C LIG 1 -4.353 -2.266 -1.402 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -3.886 -1.357 -2.514 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -5.390 -3.206 -1.617 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -6.079 -3.350 -2.950 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -5.792 -4.050 -0.569 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -5.189 -3.973 0.680 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.185 -3.038 0.907 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 BRANCH 1 42 ATOM 42 O LIG 1 -2.157 2.784 2.191 0.00 0.00 -0.383 OA ATOM 43 H LIG 1 -1.525 3.010 2.898 0.00 0.00 +0.211 HD ENDBRANCH 1 42 TORSDOF 11