REMARK Name = BDB042853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.819 1.128 -1.888 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.678 0.387 -2.229 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.631 -0.215 -3.442 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.711 -0.078 -4.228 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.828 0.605 -3.921 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.884 1.223 -2.725 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.564 0.245 -1.431 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.598 -0.500 -1.908 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.563 -0.432 -0.733 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.635 0.698 -0.791 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.595 -0.276 -0.245 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.779 -1.395 -0.744 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.660 -0.409 0.498 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.548 0.406 0.025 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.982 -0.180 -0.726 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 5.284 0.288 -2.197 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.772 -0.623 -3.314 0.00 0.00 +0.009 C ATOM 18 C LIG 1 6.788 0.534 -2.416 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.770 -1.464 -0.331 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.673 -1.908 1.144 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.137 -0.836 2.136 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 N LIG 1 6.118 -1.297 3.532 0.00 0.00 -0.319 NA ATOM 23 H LIG 1 6.211 -0.480 4.138 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 7.205 -2.220 3.834 0.00 0.00 +0.101 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.853 1.789 -0.667 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 -4.698 2.344 0.749 0.00 0.00 +0.082 A ATOM 27 C LIG 1 -3.923 2.605 -0.391 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -4.169 3.754 -1.152 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -5.206 4.617 -0.792 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -5.963 4.349 0.345 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -6.941 5.194 0.698 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.708 3.231 1.133 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 -5.254 0.106 1.694 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -4.373 1.196 1.618 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -3.320 1.268 2.249 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.911 -0.972 2.648 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -5.703 -0.812 3.949 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -5.069 -2.379 2.070 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 -6.359 -0.456 -0.473 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -6.528 0.018 0.961 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12