REMARK Name = BDB040797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.586 -1.395 1.228 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.571 -2.074 0.989 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.486 -2.845 0.341 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -0.699 -0.448 1.990 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.837 -1.754 1.671 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.379 -0.327 1.454 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.675 -0.927 1.269 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.111 -2.204 0.932 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.817 -0.325 0.708 0.00 0.00 +0.035 A ATOM 10 C LIG 1 4.985 1.063 0.730 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.126 1.649 0.180 0.00 0.00 +0.132 A ATOM 12 F LIG 1 6.246 2.983 0.234 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.138 0.889 -0.408 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.971 -0.495 -0.402 0.00 0.00 +0.132 A ATOM 15 F LIG 1 7.924 -1.290 -0.908 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.836 -1.098 0.144 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.355 1.579 -0.987 0.00 0.00 +0.111 C ATOM 18 C LIG 1 8.878 0.930 -2.262 0.00 0.00 +0.227 C ATOM 19 O LIG 1 8.243 0.940 -3.315 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.089 0.286 -2.186 0.00 0.00 -0.256 N ATOM 21 H LIG 1 10.399 -0.161 -3.037 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 10.798 -0.041 -1.058 0.00 0.00 +0.219 C ATOM 23 O LIG 1 11.772 -0.786 -1.117 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.281 0.505 0.250 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.477 1.778 0.037 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.580 -1.931 0.481 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.624 -0.587 0.761 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -4.127 -1.760 -0.139 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.847 -1.337 0.641 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.753 -1.291 1.887 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.286 0.128 0.374 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 -6.804 0.302 -0.095 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -5.987 -0.018 1.007 0.00 0.00 +0.226 C ATOM 34 O LIG 1 -6.370 0.111 2.180 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -6.330 0.182 -1.467 0.00 0.00 +0.138 C BRANCH 32 38 ATOM 36 C LIG 1 -9.235 -0.707 -1.583 0.00 0.00 +0.046 C ATOM 37 C LIG 1 -9.238 0.465 -0.639 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -8.105 0.876 0.101 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -8.254 1.915 1.038 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -9.477 2.566 1.219 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -10.574 2.184 0.460 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -12.081 2.988 0.664 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -10.461 1.145 -0.461 0.00 0.00 +0.025 A ENDBRANCH 32 38 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7