REMARK Name = BDB063134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.889 1.097 -2.023 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.000 0.039 -2.074 0.00 0.00 +0.126 A ATOM 3 N LIG 1 -0.346 0.183 -2.004 0.00 0.00 -0.239 NA ATOM 4 C LIG 1 -0.855 1.432 -1.927 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -0.016 2.551 -1.913 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.368 2.384 -1.965 0.00 0.00 +0.018 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 3.978 1.544 -2.914 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.345 0.886 -2.091 0.00 0.00 +0.248 C ATOM 9 N LIG 1 3.944 -0.027 -1.228 0.00 0.00 -0.294 N ATOM 10 C LIG 1 5.377 -0.287 -1.405 0.00 0.00 +0.127 C ATOM 11 C LIG 1 5.849 -1.546 -0.669 0.00 0.00 +0.127 C ATOM 12 N LIG 1 5.502 -1.526 0.754 0.00 0.00 -0.298 N ATOM 13 C LIG 1 6.296 -2.238 1.641 0.00 0.00 +0.219 C ATOM 14 O LIG 1 7.233 -2.946 1.294 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 4.334 -0.732 1.144 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.326 -0.556 -0.003 0.00 0.00 +0.127 C BRANCH 13 17 ATOM 17 C LIG 1 5.963 -2.126 3.088 0.00 0.00 +0.075 C ATOM 18 C LIG 1 7.076 -2.047 4.110 0.00 0.00 +0.013 C ATOM 19 C LIG 1 6.227 -0.843 3.843 0.00 0.00 +0.013 C ENDBRANCH 13 17 ENDBRANCH 1 8 BRANCH 4 20 ATOM 20 N LIG 1 -2.238 1.655 -1.868 0.00 0.00 -0.268 N ATOM 21 H LIG 1 -2.504 2.260 -1.104 0.00 0.00 +0.156 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.249 0.709 -2.013 0.00 0.00 +0.221 A ATOM 23 N LIG 1 -4.340 0.921 -1.254 0.00 0.00 -0.211 NA ATOM 24 C LIG 1 -5.388 0.064 -1.380 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -5.348 -0.997 -2.263 0.00 0.00 +0.167 A ATOM 26 F LIG 1 -6.352 -1.873 -2.400 0.00 0.00 -0.202 F ATOM 27 C LIG 1 -4.202 -1.129 -3.002 0.00 0.00 +0.155 A ATOM 28 N LIG 1 -3.154 -0.289 -2.904 0.00 0.00 -0.220 NA BRANCH 24 29 ATOM 29 C LIG 1 -6.544 0.357 -0.508 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -6.340 0.853 0.796 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -7.425 1.148 1.648 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -8.722 0.946 1.175 0.00 0.00 +0.039 A ATOM 33 S LIG 1 -9.845 1.384 2.407 0.00 0.00 -0.075 S ATOM 34 C LIG 1 -8.539 1.795 3.436 0.00 0.00 +0.157 A ATOM 35 C LIG 1 -8.969 0.461 -0.117 0.00 0.00 +0.018 A ATOM 36 N LIG 1 -7.332 1.634 2.943 0.00 0.00 -0.247 NA ATOM 37 C LIG 1 -7.868 0.176 -0.939 0.00 0.00 +0.011 A ENDBRANCH 24 29 ENDBRANCH 20 22 ENDBRANCH 4 20 TORSDOF 5