REMARK Name = BDB012003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.384 1.258 0.579 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.003 0.953 0.566 0.00 0.00 -0.263 N ATOM 3 C LIG 1 0.027 1.811 1.213 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -1.302 1.442 1.587 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -2.082 2.419 2.257 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.653 3.725 2.481 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.408 4.106 2.037 0.00 0.00 +0.002 A ATOM 8 N LIG 1 -1.953 0.160 1.368 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -1.335 -1.080 1.489 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.977 -2.140 1.535 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 0.178 -1.138 1.528 0.00 0.00 +0.177 C ATOM 12 C LIG 1 0.409 3.163 1.415 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.629 -0.420 0.262 0.00 0.00 +0.145 C ATOM 14 O LIG 1 2.956 1.973 1.399 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 4.863 -0.364 -2.522 0.00 0.00 +0.017 A ATOM 16 C LIG 1 5.282 -0.401 -1.185 0.00 0.00 +0.012 A ATOM 17 C LIG 1 4.468 0.131 -0.181 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.228 0.690 -0.505 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.811 0.748 -1.840 0.00 0.00 +0.014 A ATOM 20 C LIG 1 3.625 0.215 -2.842 0.00 0.00 +0.012 A BRANCH 15 22 ATOM 21 C LIG 1 7.077 -1.430 -3.325 0.00 0.00 +0.091 C ATOM 22 C LIG 1 5.691 -0.926 -3.630 0.00 0.00 +0.160 C ATOM 23 O LIG 1 5.231 -0.977 -4.770 0.00 0.00 -0.292 OA ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 11 24 ATOM 24 N LIG 1 0.569 -2.553 1.553 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -0.190 -3.223 1.649 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.870 -2.947 1.746 0.00 0.00 +0.230 C ATOM 27 O LIG 1 2.804 -2.148 1.774 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.067 -4.472 1.885 0.00 0.00 +0.135 C ATOM 29 C LIG 1 1.486 -4.978 3.200 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 N LIG 1 3.505 -4.800 1.822 0.00 0.00 -0.320 NA ATOM 31 H LIG 1 3.976 -4.265 2.557 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 3.878 -4.395 0.961 0.00 0.00 +0.119 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 8 33 ATOM 33 C LIG 1 -3.421 0.123 1.129 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.890 0.961 -0.060 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.467 0.656 -1.394 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -3.815 1.543 -2.444 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -3.382 1.297 -3.758 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -2.630 0.167 -4.067 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -2.313 -0.738 -3.066 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.598 2.670 -2.175 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -5.079 2.917 -0.893 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -2.730 -0.498 -1.753 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -4.761 2.053 0.155 0.00 0.00 +0.132 A BRANCH 43 44 ATOM 44 O LIG 1 -5.231 2.239 1.429 0.00 0.00 -0.434 OA BRANCH 44 45 ATOM 45 C LIG 1 -6.544 2.772 1.526 0.00 0.00 +0.541 C ATOM 46 F LIG 1 -6.475 4.124 1.448 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -7.000 2.480 2.770 0.00 0.00 -0.166 F ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9