REMARK Name = BDB030450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.901 0.872 -2.320 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.655 0.150 -2.089 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.521 0.604 -2.770 0.00 0.00 +0.256 A ATOM 4 O LIG 1 -1.516 1.560 -3.544 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.245 -0.123 -2.511 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.264 -1.179 -1.688 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.453 -1.548 -0.961 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.624 -0.892 -1.144 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.350 -2.648 0.040 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -1.951 -3.709 -0.056 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.480 -2.393 1.062 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.013 -1.500 1.202 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.413 -3.079 1.801 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 -3.761 -1.235 -0.419 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.580 -1.358 -1.012 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.145 -0.604 0.796 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -5.466 -0.753 1.250 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.353 -1.405 0.481 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.898 -0.220 2.462 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.988 0.467 3.259 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.603 1.274 5.071 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -3.663 0.614 2.848 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.242 0.072 1.626 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 5 24 ATOM 24 C LIG 1 1.021 0.418 -3.124 0.00 0.00 +0.078 C BRANCH 24 25 ATOM 25 C LIG 1 1.663 1.402 -2.174 0.00 0.00 -0.003 A ATOM 26 C LIG 1 2.389 0.938 -1.078 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.680 -0.369 -0.978 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.738 1.833 -0.075 0.00 0.00 +0.175 A ATOM 29 N LIG 1 2.541 3.164 -0.159 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 1.885 3.605 -1.258 0.00 0.00 +0.113 A ATOM 31 C LIG 1 1.415 2.775 -2.267 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 3.390 1.488 1.133 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.427 2.320 1.722 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 2.761 0.207 2.003 0.00 0.00 +0.111 S ATOM 35 O LIG 1 1.386 -0.037 1.620 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 3.131 0.418 3.382 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 3.673 -1.067 1.398 0.00 0.00 -0.174 NA ATOM 38 H LIG 1 3.385 -1.307 0.449 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 5.120 -1.007 1.617 0.00 0.00 +0.078 C ATOM 40 C LIG 1 6.029 -1.980 0.920 0.00 0.00 +0.022 C ATOM 41 C LIG 1 6.058 -0.526 0.548 0.00 0.00 +0.022 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 9