REMARK Name = BDB038813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.098 -0.505 0.675 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -2.395 -1.045 0.771 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.504 -0.173 0.830 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.358 1.222 0.781 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -2.050 1.727 0.676 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.938 0.879 0.621 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.631 -2.502 0.820 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.769 -3.269 -0.375 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.986 -4.650 -0.191 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.113 -5.453 -1.257 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.073 -5.253 1.065 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.939 -4.485 2.211 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.718 -3.118 2.087 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.656 -2.588 -1.829 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -1.254 -2.598 -2.505 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -1.741 -3.746 -3.404 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.182 -3.296 -3.107 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -4.554 2.195 0.851 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -5.928 1.493 0.860 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -4.419 2.994 2.167 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 -4.569 3.138 -0.384 0.00 0.00 +0.242 C ATOM 22 N LIG 1 -5.310 4.327 -0.250 0.00 0.00 -0.189 N ATOM 23 H LIG 1 -5.855 4.540 0.579 0.00 0.00 +0.176 HD ATOM 24 O LIG 1 -4.045 2.850 -1.452 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 -5.202 5.619 -1.283 0.00 0.00 +0.042 S ATOM 26 O LIG 1 -6.127 6.594 -0.741 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -3.809 5.949 -1.471 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 -5.897 4.999 -2.804 0.00 0.00 +0.218 C ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 29 ATOM 29 O LIG 1 -0.074 -1.414 0.625 0.00 0.00 -0.488 OA BRANCH 29 32 ATOM 30 C LIG 1 3.341 -2.151 0.111 0.00 0.00 +0.077 C ATOM 31 C LIG 1 2.157 -2.147 1.076 0.00 0.00 +0.066 C ATOM 32 C LIG 1 1.277 -0.960 0.650 0.00 0.00 +0.175 C ATOM 33 C LIG 1 1.760 -0.563 -0.752 0.00 0.00 +0.046 C ATOM 34 C LIG 1 2.705 -1.677 -1.190 0.00 0.00 +0.026 C BRANCH 30 36 ATOM 35 C LIG 1 5.269 -1.599 1.570 0.00 0.00 +0.252 C ATOM 36 N LIG 1 4.410 -1.257 0.538 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.632 -0.464 -0.050 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 5.129 -2.642 2.206 0.00 0.00 -0.272 OA BRANCH 35 44 ATOM 39 C LIG 1 7.377 2.893 2.124 0.00 0.00 +0.027 C ATOM 40 C LIG 1 6.817 1.735 1.290 0.00 0.00 +0.017 C ATOM 41 N LIG 1 7.920 0.888 0.794 0.00 0.00 -0.307 NA ATOM 42 H LIG 1 8.655 0.858 1.508 0.00 0.00 +0.123 HD ATOM 43 C LIG 1 7.360 -0.472 0.689 0.00 0.00 +0.131 C ATOM 44 C LIG 1 6.402 -0.606 1.866 0.00 0.00 +0.200 C ATOM 45 F LIG 1 7.146 -0.990 2.955 0.00 0.00 -0.231 F ATOM 46 C LIG 1 5.918 0.818 2.140 0.00 0.00 +0.073 C ATOM 47 C LIG 1 6.049 2.309 0.089 0.00 0.00 +0.027 C ENDBRANCH 35 44 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9