REMARK Name = BDB038816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.770 0.835 1.796 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.190 -0.406 1.492 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.285 -0.561 0.423 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.923 0.565 -0.341 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.482 1.806 -0.045 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.394 1.937 1.006 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.755 -1.903 0.123 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -1.411 -2.762 -0.804 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.807 -4.022 -1.002 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -1.366 -4.888 -1.861 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.355 -4.429 -0.347 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.974 -3.574 0.551 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.421 -2.319 0.785 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.741 -2.340 -1.587 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -3.972 -3.291 -1.564 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.279 -2.817 -2.999 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -2.783 -2.473 -3.136 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 C LIG 1 -3.845 1.007 2.888 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -3.393 2.095 3.886 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -4.131 -0.270 3.709 0.00 0.00 +0.025 C BRANCH 18 23 ATOM 21 N LIG 1 -5.545 0.669 1.096 0.00 0.00 -0.175 N ATOM 22 H LIG 1 -5.042 -0.192 0.911 0.00 0.00 +0.178 HD ATOM 23 C LIG 1 -5.196 1.413 2.242 0.00 0.00 +0.243 C ATOM 24 O LIG 1 -5.916 2.281 2.715 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 S LIG 1 -7.045 0.647 0.420 0.00 0.00 +0.113 S ATOM 26 O LIG 1 -7.773 -0.435 1.038 0.00 0.00 -0.138 OA ATOM 27 O LIG 1 -7.585 1.976 0.278 0.00 0.00 -0.138 OA BRANCH 25 29 ATOM 28 C LIG 1 -5.803 1.130 -1.909 0.00 0.00 +0.132 C ATOM 29 N LIG 1 -6.574 0.129 -1.134 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 -7.705 -0.407 -1.929 0.00 0.00 +0.132 C ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 18 23 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 O LIG 1 -0.063 0.341 -1.383 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 0.804 1.403 -1.786 0.00 0.00 +0.175 C ATOM 33 C LIG 1 1.897 1.672 -0.755 0.00 0.00 +0.066 C ATOM 34 C LIG 1 2.863 0.490 -0.913 0.00 0.00 +0.077 C ATOM 35 C LIG 1 2.678 -0.014 -2.350 0.00 0.00 +0.026 C ATOM 36 C LIG 1 1.620 0.895 -2.975 0.00 0.00 +0.046 C BRANCH 34 37 ATOM 37 N LIG 1 4.234 0.873 -0.636 0.00 0.00 -0.310 N ATOM 38 H LIG 1 4.749 1.376 -1.353 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.675 1.060 0.666 0.00 0.00 +0.252 C ATOM 40 O LIG 1 3.999 0.777 1.651 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 6.101 1.595 0.735 0.00 0.00 +0.200 C ATOM 42 C LIG 1 7.138 0.503 0.522 0.00 0.00 +0.073 C ATOM 43 C LIG 1 8.377 0.994 1.299 0.00 0.00 +0.017 C ATOM 44 C LIG 1 8.886 -0.086 2.262 0.00 0.00 +0.027 C ATOM 45 C LIG 1 9.505 1.393 0.339 0.00 0.00 +0.027 C ATOM 46 N LIG 1 7.956 2.174 2.091 0.00 0.00 -0.307 NA ATOM 47 H LIG 1 8.245 3.023 1.599 0.00 0.00 +0.123 HD ATOM 48 C LIG 1 6.478 2.150 2.096 0.00 0.00 +0.131 C ATOM 49 F LIG 1 6.310 2.562 -0.218 0.00 0.00 -0.231 F ENDBRANCH 39 41 ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 10