REMARK Name = BDB012255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.350 2.434 1.606 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 2.510 1.236 1.399 0.00 0.00 +0.214 C ATOM 3 N LIG 1 1.649 0.446 0.667 0.00 0.00 -0.312 N ATOM 4 H LIG 1 2.066 -0.379 0.275 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.497 1.018 -0.025 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -0.572 1.532 0.957 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -1.222 0.390 1.745 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -1.840 -0.679 0.834 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -0.827 -1.159 -0.219 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -0.117 -0.022 -0.964 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -3.114 -0.206 0.223 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -4.161 0.041 1.083 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -5.143 0.463 0.223 0.00 0.00 +0.251 A ATOM 14 N LIG 1 -4.740 0.454 -1.034 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -3.426 0.028 -1.034 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -6.412 0.841 0.818 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -7.528 1.097 0.013 0.00 0.00 +0.136 A ATOM 18 F LIG 1 -7.461 0.966 -1.316 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -8.748 1.502 0.564 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -8.876 1.637 1.945 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -7.778 1.383 2.768 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.554 0.987 2.208 0.00 0.00 +0.016 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 3.716 0.472 1.930 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 4.958 0.805 1.119 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 5.114 -0.132 -0.054 0.00 0.00 +0.111 A ATOM 26 N LIG 1 6.267 -0.873 -0.079 0.00 0.00 -0.310 N ATOM 27 H LIG 1 7.002 -0.716 0.592 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 6.613 -1.684 -1.131 0.00 0.00 +0.259 A ATOM 29 O LIG 1 7.698 -2.237 -1.181 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 5.611 -1.801 -2.203 0.00 0.00 +0.065 A ATOM 31 C LIG 1 4.446 -1.044 -2.075 0.00 0.00 +0.078 A ATOM 32 C LIG 1 3.506 -1.092 -3.109 0.00 0.00 +0.028 A ATOM 33 C LIG 1 3.719 -1.896 -4.233 0.00 0.00 +0.002 A ATOM 34 C LIG 1 4.883 -2.655 -4.341 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.838 -2.610 -3.321 0.00 0.00 +0.015 A ATOM 36 N LIG 1 4.205 -0.204 -0.972 0.00 0.00 -0.234 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 6