REMARK Name = BDB029319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.718 0.828 0.521 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.199 1.732 -0.436 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.814 1.855 -0.662 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.968 1.050 0.096 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.522 0.954 0.083 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.812 -0.059 1.088 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.364 -0.542 1.674 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.544 -1.369 2.548 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.482 0.165 1.036 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.837 0.032 1.270 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.141 -0.473 1.387 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.245 0.129 0.748 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.601 -0.223 0.992 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.785 -1.259 1.924 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.715 -1.877 2.573 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.405 -1.482 2.310 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.827 0.552 0.214 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -5.698 2.124 0.191 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.029 2.128 -1.320 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -5.703 0.620 -1.355 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -7.395 2.477 -1.661 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -8.502 2.730 -1.895 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -7.237 0.154 0.738 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.777 -1.111 0.159 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -9.098 -1.336 -0.136 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -10.208 -0.439 0.047 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.166 -2.593 -0.652 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -7.966 -3.120 -0.675 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.093 -2.190 -0.166 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.259 2.811 -1.683 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.563 2.171 -2.663 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.386 3.701 -1.134 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.206 3.554 -2.316 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.215 0.718 0.742 0.00 0.00 +0.119 C BRANCH 34 41 ATOM 35 C LIG 1 8.701 -1.409 -1.886 0.00 0.00 +0.038 C ATOM 36 C LIG 1 7.957 -0.085 -1.768 0.00 0.00 +0.117 C ATOM 37 O LIG 1 8.296 0.704 -0.636 0.00 0.00 -0.373 OA ATOM 38 C LIG 1 8.181 0.202 0.692 0.00 0.00 +0.129 C ATOM 39 C LIG 1 9.548 -0.291 1.169 0.00 0.00 +0.039 C ATOM 40 C LIG 1 7.079 -0.838 0.999 0.00 0.00 +0.116 C ATOM 41 N LIG 1 5.740 -0.619 0.441 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 5.666 -1.011 -0.967 0.00 0.00 +0.087 C ATOM 43 C LIG 1 6.444 -0.169 -1.976 0.00 0.00 +0.046 C ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 8