REMARK Name = BDB019339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 0.136 2.105 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.027 0.616 2.012 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.849 0.190 0.986 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.427 -0.653 0.188 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.441 1.234 3.268 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.518 0.592 4.301 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.799 0.452 3.547 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.107 0.342 -0.218 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.266 -0.202 -0.404 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.257 0.840 1.059 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -2.005 1.772 1.335 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -1.803 0.900 -1.352 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -5.794 -0.767 -1.595 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -4.700 -1.460 -2.131 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.412 -0.917 -2.066 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.196 0.332 -1.469 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.291 1.025 -0.935 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.577 0.483 -0.999 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -7.716 -1.505 0.890 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.988 -1.666 -0.564 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.136 -1.348 -1.615 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -7.894 -1.737 -3.108 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -9.270 -2.285 -2.252 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -9.210 -2.204 -0.943 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.014 -0.693 4.680 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.148 -1.220 3.870 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 3.290 0.770 0.884 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 4.048 0.067 -0.162 0.00 0.00 -0.281 N ATOM 29 C LIG 1 3.813 0.131 -1.528 0.00 0.00 +0.248 C ATOM 30 O LIG 1 3.013 0.803 -2.147 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 4.738 -0.818 -2.162 0.00 0.00 +0.044 A ATOM 32 C LIG 1 5.456 -1.465 -1.155 0.00 0.00 -0.018 A ATOM 33 C LIG 1 6.412 -2.414 -1.473 0.00 0.00 +0.009 A ATOM 34 C LIG 1 6.631 -2.693 -2.827 0.00 0.00 +0.039 A ATOM 35 C LIG 1 5.893 -2.031 -3.821 0.00 0.00 +0.124 A ATOM 36 F LIG 1 6.128 -2.324 -5.107 0.00 0.00 -0.205 F ATOM 37 C LIG 1 4.930 -1.080 -3.504 0.00 0.00 +0.051 A ATOM 38 C LIG 1 5.006 -0.973 0.181 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.387 2.318 0.831 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.839 2.790 0.708 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.517 3.007 -0.222 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8