REMARK Name = BDB041700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.399 -2.016 -0.848 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.531 -2.212 0.237 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.158 -2.096 0.150 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.676 -2.695 1.322 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.662 -3.077 2.134 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.509 -1.586 -1.088 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.500 -0.666 -1.840 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.800 -2.604 1.547 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.852 -1.411 -2.008 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.453 -1.394 -3.084 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.827 -0.967 -0.720 0.00 0.00 -0.033 A ATOM 12 C LIG 1 1.997 -1.430 -1.357 0.00 0.00 +0.027 A ATOM 13 C LIG 1 3.267 -0.920 -1.037 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.362 0.116 -0.111 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.213 0.589 0.512 0.00 0.00 +0.125 A ATOM 16 F LIG 1 2.314 1.575 1.413 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.961 0.057 0.227 0.00 0.00 +0.042 A BRANCH 13 18 ATOM 18 N LIG 1 4.364 -1.473 -1.723 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.158 -1.971 -2.581 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.710 -1.434 -1.496 0.00 0.00 +0.241 C ATOM 21 O LIG 1 6.486 -1.799 -2.378 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.208 -1.065 -0.152 0.00 0.00 +0.064 C ATOM 23 C LIG 1 7.437 -0.546 -0.001 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 8.032 -0.199 1.333 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 8.339 1.217 1.546 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 9.407 1.709 0.681 0.00 0.00 +0.104 C ATOM 27 C LIG 1 7.159 2.074 1.477 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 13 18 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -3.965 -2.418 2.342 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.105 -3.145 3.534 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.226 -2.957 4.345 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -6.202 -2.030 3.985 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.055 -1.282 2.818 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.936 -1.467 2.000 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -1.800 0.609 -1.166 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.308 0.549 -0.294 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.909 1.778 -1.888 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -1.609 1.879 -3.070 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.462 2.950 -1.156 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.190 3.903 -1.881 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -3.745 5.020 -1.236 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -3.536 5.180 0.142 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.797 4.240 0.864 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.260 3.126 0.217 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -4.523 6.049 -2.021 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -3.726 7.026 -2.533 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.197 5.517 -3.079 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.464 6.688 -1.269 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -4.402 -4.132 -1.673 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.646 -2.771 -1.029 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10