REMARK Name = BDB037412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.360 1.291 1.185 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.981 0.380 0.310 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.309 -0.574 -0.431 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.305 -1.451 -0.915 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.510 -1.070 -0.504 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.174 -0.593 -0.553 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.741 0.776 -0.122 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.330 0.163 0.045 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.052 1.313 1.157 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.734 1.789 2.072 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.674 -1.792 0.246 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.521 -2.718 -0.397 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.028 -3.824 0.287 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.700 -4.011 1.622 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.189 -5.069 2.281 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.877 -3.111 2.286 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.368 -2.003 1.604 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.443 1.041 0.141 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.740 0.510 0.199 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.843 1.363 0.274 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.660 2.744 0.271 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.375 3.277 0.176 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.268 2.429 0.102 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.059 -2.587 -1.648 0.00 0.00 -0.265 N ATOM 25 H LIG 1 -1.094 -2.845 -1.806 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 -2.958 -3.475 -2.181 0.00 0.00 +0.268 C ATOM 27 O LIG 1 -2.475 -4.474 -2.730 0.00 0.00 -0.271 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.465 -3.199 -2.089 0.00 0.00 +0.342 C ATOM 29 CL LIG 1 -5.394 -4.595 -2.711 0.00 0.00 -0.075 Cl ATOM 30 F LIG 1 -4.833 -2.104 -2.816 0.00 0.00 -0.218 F ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 31 ATOM 31 N LIG 1 2.191 0.786 0.079 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.514 1.182 0.957 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.065 0.574 -0.959 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.689 0.329 -2.100 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.516 0.672 -0.644 0.00 0.00 +0.037 A ATOM 36 C LIG 1 5.400 1.003 -1.680 0.00 0.00 +0.025 A ATOM 37 C LIG 1 6.781 1.098 -1.442 0.00 0.00 +0.056 A ATOM 38 C LIG 1 7.262 0.860 -0.145 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.386 0.514 0.885 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.015 0.414 0.638 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 7.721 1.485 -2.558 0.00 0.00 +0.417 C ATOM 42 F LIG 1 9.009 1.106 -2.330 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.378 0.935 -3.755 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.756 2.831 -2.757 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -1.881 3.316 2.571 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.004 1.806 2.402 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8