REMARK Name = BDB014625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.293 1.784 1.666 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.359 0.383 1.726 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.738 0.422 1.637 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -2.224 1.303 1.762 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.262 -0.668 1.855 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.546 -0.768 1.840 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -3.926 -0.633 1.188 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -4.529 0.606 1.605 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -5.199 0.792 0.911 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.855 -0.666 -0.355 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -5.160 -0.314 -0.964 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.153 -1.397 -0.784 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.452 -1.155 -1.526 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.506 -0.270 -2.617 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -8.715 -0.076 -3.298 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.858 -0.777 -2.917 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.803 -1.671 -1.850 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.282 0.518 -3.008 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -8.606 -1.863 -1.161 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -4.992 -0.057 -2.408 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 1.696 1.915 1.466 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 3.337 0.221 1.892 0.00 0.00 +0.147 A ATOM 23 C LIG 1 2.452 1.200 2.350 0.00 0.00 +0.147 A ATOM 24 C LIG 1 2.415 1.512 3.715 0.00 0.00 +0.047 A ATOM 25 C LIG 1 3.219 0.816 4.620 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.075 -0.184 4.167 0.00 0.00 +0.002 A ATOM 27 C LIG 1 4.138 -0.482 2.804 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 3.456 -0.223 0.175 0.00 0.00 +0.064 S ATOM 29 O LIG 1 3.857 -1.616 0.112 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 2.305 0.237 -0.575 0.00 0.00 -0.153 OA BRANCH 28 32 ATOM 31 C LIG 1 4.601 2.177 -0.276 0.00 0.00 +0.131 C ATOM 32 N LIG 1 4.812 0.711 -0.354 0.00 0.00 -0.179 NA BRANCH 32 33 ATOM 33 C LIG 1 5.341 0.285 -1.683 0.00 0.00 +0.114 C BRANCH 33 34 ATOM 34 C LIG 1 6.816 -0.107 -1.617 0.00 0.00 +0.020 C ATOM 35 C LIG 1 7.771 0.980 -1.149 0.00 0.00 +0.085 C ATOM 36 N LIG 1 9.011 0.226 -0.946 0.00 0.00 -0.316 NA ATOM 37 H LIG 1 9.663 0.745 -0.359 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 8.613 -1.028 -0.298 0.00 0.00 +0.081 C ATOM 39 C LIG 1 7.155 -1.266 -0.683 0.00 0.00 +0.021 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12