REMARK Name = BDB023832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.647 0.313 -1.576 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.278 -0.861 -1.266 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.452 -0.547 -0.600 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.331 -1.632 -0.203 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.841 -2.861 -0.608 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.485 -4.119 -0.344 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.803 -5.072 -1.311 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.393 -4.506 -1.460 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.614 -3.037 -1.249 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.378 -1.482 0.418 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.519 0.868 -0.477 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -2.792 -2.091 -1.589 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.385 1.369 -1.096 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.515 1.724 0.144 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -6.016 2.843 -0.538 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -6.968 3.682 0.063 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -7.446 3.382 1.343 0.00 0.00 +0.164 A ATOM 18 C LIG 1 -6.935 2.277 2.020 0.00 0.00 +0.166 A ATOM 19 F LIG 1 -7.369 1.985 3.255 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -5.977 1.452 1.434 0.00 0.00 +0.050 A BRANCH 16 21 ATOM 21 C LIG 1 -7.422 4.866 -0.709 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.408 4.889 -1.931 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -7.830 5.956 0.015 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.458 6.099 0.949 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -7.959 6.798 -0.537 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -8.419 4.118 1.968 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.906 4.627 1.291 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -1.413 0.427 -2.330 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.058 -0.970 -0.997 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.616 -1.688 -1.278 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.197 0.320 -1.434 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.480 1.314 -1.183 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.107 -1.037 1.198 0.00 0.00 +0.126 A ATOM 34 N LIG 1 3.195 -2.356 1.464 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 2.288 -3.188 0.909 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.430 -4.494 1.189 0.00 0.00 -0.182 F ATOM 37 C LIG 1 1.249 -2.779 0.091 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 0.165 -3.941 -0.580 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.124 -1.416 -0.172 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.062 -0.551 0.401 0.00 0.00 +0.068 A BRANCH 33 45 ATOM 41 N LIG 1 6.725 -0.362 0.711 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 6.132 0.968 0.902 0.00 0.00 +0.106 C ATOM 43 C LIG 1 4.568 0.925 0.910 0.00 0.00 +0.086 C ATOM 44 C LIG 1 4.028 2.270 1.399 0.00 0.00 +0.029 C ATOM 45 N LIG 1 4.034 -0.159 1.783 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.064 -0.815 2.609 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.259 -1.308 1.754 0.00 0.00 +0.103 C BRANCH 41 48 ATOM 48 C LIG 1 8.192 -0.370 0.600 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 C LIG 1 8.783 0.414 -0.588 0.00 0.00 +0.174 C BRANCH 49 51 ATOM 50 C LIG 1 8.844 0.580 -2.940 0.00 0.00 +0.194 C ATOM 51 O LIG 1 8.351 -0.151 -1.827 0.00 0.00 -0.382 OA ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 41 48 ENDBRANCH 33 45 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 10