REMARK Name = BDB023802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.842 1.269 -0.796 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -1.996 0.278 -0.233 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.702 0.768 -0.244 0.00 0.00 +0.149 A ATOM 4 N LIG 1 0.429 0.165 0.209 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 0.192 -1.019 0.681 0.00 0.00 +0.115 A ATOM 6 C LIG 1 1.214 -1.935 1.284 0.00 0.00 +0.076 C ATOM 7 C LIG 1 0.497 -3.282 1.272 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -0.977 -2.928 1.369 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -1.056 -1.642 0.733 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -0.735 2.022 -0.796 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.231 -1.049 0.306 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -3.336 -1.573 0.379 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.030 2.339 -1.134 0.00 0.00 +0.097 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 -6.521 1.131 -0.038 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.069 1.249 -1.321 0.00 0.00 +0.167 A ATOM 16 C LIG 1 -6.223 1.408 -2.420 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -6.743 1.533 -3.651 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -4.842 1.425 -2.257 0.00 0.00 +0.170 A ATOM 19 F LIG 1 -4.059 1.571 -3.337 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -4.279 1.273 -0.987 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -5.126 1.121 0.121 0.00 0.00 +0.028 A BRANCH 14 25 ATOM 22 N LIG 1 -8.597 1.600 1.140 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.058 1.661 2.043 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.758 2.386 0.516 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -7.354 1.023 1.187 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -6.953 0.479 2.205 0.00 0.00 -0.270 OA ENDBRANCH 14 25 BRANCH 15 27 ATOM 27 O LIG 1 -8.418 1.194 -1.562 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -8.855 0.766 -0.800 0.00 0.00 +0.292 HD ENDBRANCH 15 27 ENDBRANCH 1 20 BRANCH 10 29 ATOM 29 C LIG 1 0.420 2.898 -0.932 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 1.214 2.557 -2.177 0.00 0.00 +0.237 C ATOM 31 N LIG 1 2.453 1.973 -2.111 0.00 0.00 -0.283 N ATOM 32 H LIG 1 2.649 1.474 -2.973 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 0.729 2.719 -3.303 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 3.255 1.681 -0.990 0.00 0.00 +0.060 A ATOM 35 C LIG 1 3.615 2.598 -0.006 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 3.273 4.288 -0.118 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 4.399 2.128 1.036 0.00 0.00 +0.235 A ATOM 38 F LIG 1 4.773 2.975 2.010 0.00 0.00 -0.182 F ATOM 39 N LIG 1 4.856 0.859 1.142 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 4.570 -0.012 0.156 0.00 0.00 +0.126 A ATOM 41 C LIG 1 3.782 0.385 -0.923 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.035 -1.299 0.273 0.00 0.00 -0.315 N ATOM 43 C LIG 1 5.890 -1.658 1.400 0.00 0.00 +0.106 C ATOM 44 C LIG 1 6.215 -3.123 1.129 0.00 0.00 +0.020 C ATOM 45 C LIG 1 6.318 -3.165 -0.388 0.00 0.00 +0.020 C ATOM 46 C LIG 1 5.215 -2.211 -0.850 0.00 0.00 +0.106 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7