REMARK Name = BDB003194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.354 -0.330 0.582 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.311 0.789 1.104 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -0.041 1.940 0.826 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.672 -1.467 1.417 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -0.812 -1.338 2.813 0.00 0.00 +0.145 A ATOM 6 F LIG 1 -0.673 -0.141 3.403 0.00 0.00 -0.204 F ATOM 7 C LIG 1 -1.138 -2.421 3.629 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -1.341 -3.673 3.062 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.221 -3.829 1.684 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.894 -2.736 0.870 0.00 0.00 +0.026 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -1.216 -0.064 -0.605 0.00 0.00 +0.197 C BRANCH 11 12 ATOM 12 C LIG 1 -0.944 -0.972 -1.801 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.951 -1.566 -2.569 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.595 -2.353 -3.656 0.00 0.00 +0.111 A ATOM 15 N LIG 1 -0.322 -2.577 -4.040 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 0.641 -1.976 -3.314 0.00 0.00 +0.111 A ATOM 17 C LIG 1 0.385 -1.176 -2.212 0.00 0.00 +0.025 A ENDBRANCH 11 12 BRANCH 11 20 ATOM 18 N LIG 1 -2.915 1.379 0.416 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -2.086 1.949 0.592 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -2.677 0.118 -0.115 0.00 0.00 +0.239 C ATOM 21 O LIG 1 -3.517 -0.777 -0.124 0.00 0.00 -0.273 OA BRANCH 18 23 ATOM 22 C LIG 1 -4.009 3.265 1.497 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -4.144 1.779 1.115 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -5.378 1.628 0.211 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -4.324 0.958 2.401 0.00 0.00 +0.031 C ENDBRANCH 18 23 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 C LIG 1 1.548 0.524 1.937 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 N LIG 1 2.706 1.026 1.237 0.00 0.00 -0.154 N ATOM 28 N LIG 1 3.171 0.437 0.115 0.00 0.00 -0.130 NA ATOM 29 C LIG 1 4.282 1.167 -0.095 0.00 0.00 +0.205 A ATOM 30 N LIG 1 4.480 2.115 0.883 0.00 0.00 -0.108 NA ATOM 31 N LIG 1 3.478 2.000 1.742 0.00 0.00 -0.045 NA BRANCH 29 32 ATOM 32 C LIG 1 5.194 0.986 -1.218 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.298 1.839 -1.381 0.00 0.00 +0.014 A ATOM 34 C LIG 1 7.174 1.669 -2.457 0.00 0.00 +0.039 A ATOM 35 C LIG 1 6.947 0.647 -3.371 0.00 0.00 +0.123 A ATOM 36 F LIG 1 7.787 0.485 -4.402 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.862 -0.209 -3.231 0.00 0.00 +0.039 A ATOM 38 C LIG 1 4.986 -0.041 -2.155 0.00 0.00 +0.014 A ENDBRANCH 29 32 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 8