REMARK Name = BDB011019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.833 1.302 -1.785 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.123 0.370 -1.031 0.00 0.00 +0.267 A ATOM 3 O LIG 1 0.543 -0.248 -0.053 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.292 0.155 -1.412 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -1.844 0.967 -2.405 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -3.185 0.782 -2.772 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -3.945 -0.216 -2.131 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.391 -1.029 -1.130 0.00 0.00 -0.032 A ATOM 9 N LIG 1 -1.084 1.957 -3.030 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 -2.054 -0.836 -0.775 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.164 2.075 -2.711 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.026 3.037 -1.812 0.00 0.00 +0.101 A ATOM 13 N LIG 1 2.727 2.727 -2.045 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 2.224 1.568 -1.561 0.00 0.00 +0.142 A ATOM 15 C LIG 1 3.056 0.673 -0.885 0.00 0.00 +0.051 A ATOM 16 C LIG 1 4.409 0.961 -0.621 0.00 0.00 -0.028 A ATOM 17 C LIG 1 4.872 2.193 -1.105 0.00 0.00 +0.035 A BRANCH 16 18 ATOM 18 C LIG 1 5.366 -0.036 0.199 0.00 0.00 +0.056 C ATOM 19 C LIG 1 5.093 -1.577 0.124 0.00 0.00 +0.022 C ATOM 20 C LIG 1 6.593 -1.837 -0.118 0.00 0.00 -0.012 C ATOM 21 C LIG 1 7.392 -2.355 1.066 0.00 0.00 +0.007 C ATOM 22 C LIG 1 6.755 -0.345 -0.470 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 5.500 0.494 1.690 0.00 0.00 +0.144 A ATOM 24 N LIG 1 4.527 0.570 2.652 0.00 0.00 -0.320 N ATOM 25 C LIG 1 3.141 0.203 2.560 0.00 0.00 +0.151 C ATOM 26 C LIG 1 5.127 1.108 3.750 0.00 0.00 +0.224 A ATOM 27 N LIG 1 6.387 1.359 3.485 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.620 0.983 2.184 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 16 18 BRANCH 12 30 ATOM 29 C LIG 1 3.793 5.213 -3.007 0.00 0.00 +0.052 C ATOM 30 C LIG 1 4.529 4.319 -2.335 0.00 0.00 +0.142 C ATOM 31 F LIG 1 5.833 4.612 -2.122 0.00 0.00 -0.204 F ENDBRANCH 12 30 ENDBRANCH 1 14 BRANCH 6 32 ATOM 32 C LIG 1 -3.810 1.646 -3.837 0.00 0.00 +0.419 C ATOM 33 F LIG 1 -3.192 1.543 -5.047 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -5.116 1.321 -4.081 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.829 2.970 -3.520 0.00 0.00 -0.166 F ENDBRANCH 6 32 BRANCH 8 36 ATOM 36 C LIG 1 -4.231 -2.093 -0.452 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 -5.405 -1.538 0.234 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -6.341 -2.590 0.633 0.00 0.00 +0.088 C ATOM 39 C LIG 1 -7.688 -1.964 1.049 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -8.532 -2.994 1.802 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -7.508 -0.677 1.875 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -6.108 -0.593 2.467 0.00 0.00 +0.016 C ATOM 43 C LIG 1 -5.029 -0.688 1.379 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 7