REMARK Name = BDB029139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.735 -4.167 -2.643 0.00 0.00 +0.086 C ATOM 2 C LIG 1 3.231 -2.865 -2.055 0.00 0.00 +0.111 A ATOM 3 N LIG 1 4.355 -2.915 -1.221 0.00 0.00 -0.299 N ATOM 4 C LIG 1 5.002 -4.177 -0.899 0.00 0.00 +0.153 C ATOM 5 C LIG 1 4.873 -1.763 -0.602 0.00 0.00 +0.264 A ATOM 6 O LIG 1 5.795 -1.765 0.208 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 4.189 -0.552 -0.993 0.00 0.00 +0.091 A ATOM 8 C LIG 1 4.368 0.821 -0.682 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.370 1.514 -1.347 0.00 0.00 +0.097 A ATOM 10 N LIG 1 2.617 0.604 -2.051 0.00 0.00 -0.322 N ATOM 11 C LIG 1 3.109 -0.655 -1.834 0.00 0.00 +0.149 A ATOM 12 N LIG 1 2.582 -1.777 -2.369 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 5.368 1.468 0.142 0.00 0.00 +0.023 A ATOM 14 C LIG 1 6.726 1.342 -0.156 0.00 0.00 +0.170 A ATOM 15 F LIG 1 7.131 0.655 -1.236 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.674 1.951 0.655 0.00 0.00 +0.201 A ATOM 17 F LIG 1 8.980 1.842 0.366 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.294 2.696 1.773 0.00 0.00 +0.167 A ATOM 19 C LIG 1 5.937 2.840 2.089 0.00 0.00 +0.081 A ATOM 20 C LIG 1 4.981 2.221 1.262 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 5.422 3.614 3.256 0.00 0.00 +0.245 C ATOM 22 O LIG 1 4.221 3.724 3.473 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 6.330 4.202 4.084 0.00 0.00 -0.325 N ATOM 24 H LIG 1 7.328 4.121 3.914 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 5.998 4.726 4.880 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 8.285 3.272 2.532 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 9.140 3.029 2.122 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 1.489 0.923 -2.907 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.175 0.893 -2.152 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -0.169 -0.360 -1.671 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.521 -1.105 -1.795 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.493 1.917 -2.036 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -1.329 -0.719 -0.936 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -1.437 -2.018 -0.434 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.208 -3.204 -0.664 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.570 -2.354 0.288 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.592 -1.505 0.533 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -3.501 -0.255 0.042 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -2.380 0.165 -0.683 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 -4.497 0.700 0.319 0.00 0.00 -0.309 N ATOM 41 C LIG 1 -5.917 0.250 0.314 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -6.331 -0.418 1.657 0.00 0.00 +0.106 C ATOM 43 N LIG 1 -6.061 0.406 2.865 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -7.282 0.719 3.597 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -5.306 1.632 2.539 0.00 0.00 +0.103 C ATOM 46 C LIG 1 -4.109 1.379 1.592 0.00 0.00 +0.122 C BRANCH 41 47 ATOM 47 C LIG 1 -6.425 -0.469 -0.967 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -6.074 0.305 -2.243 0.00 0.00 +0.009 C ATOM 49 C LIG 1 -6.071 -1.946 -1.133 0.00 0.00 +0.009 C ENDBRANCH 41 47 ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 8