REMARK Name = BDB038823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.838 -2.346 0.662 0.00 0.00 +0.024 A ATOM 2 C LIG 1 1.515 -1.891 0.826 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.287 -0.671 1.461 0.00 0.00 +0.046 A ATOM 4 C LIG 1 2.358 0.101 1.923 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.690 -0.323 1.769 0.00 0.00 -0.032 A ATOM 6 C LIG 1 3.905 -1.561 1.146 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.283 -3.724 -1.416 0.00 0.00 -0.005 A ATOM 8 C LIG 1 3.143 -3.622 -0.014 0.00 0.00 -0.008 A ATOM 9 C LIG 1 3.304 -4.780 0.773 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.604 -6.015 0.195 0.00 0.00 +0.003 A ATOM 11 C LIG 1 3.750 -6.111 -1.183 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.591 -4.976 -1.970 0.00 0.00 +0.127 A ATOM 13 F LIG 1 3.746 -5.095 -3.298 0.00 0.00 -0.205 F BRANCH 7 15 ATOM 14 C LIG 1 4.472 -1.872 -2.634 0.00 0.00 +0.009 C ATOM 15 C LIG 1 3.137 -2.541 -2.345 0.00 0.00 +0.035 C ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 4.840 0.579 2.255 0.00 0.00 +0.068 C ATOM 17 C LIG 1 4.762 0.689 3.792 0.00 0.00 +0.025 C ATOM 18 C LIG 1 6.250 0.067 1.895 0.00 0.00 +0.025 C BRANCH 16 19 ATOM 19 C LIG 1 4.733 1.990 1.629 0.00 0.00 +0.242 C ATOM 20 N LIG 1 4.463 2.021 0.247 0.00 0.00 -0.189 N ATOM 21 H LIG 1 4.325 1.156 -0.271 0.00 0.00 +0.176 HD ATOM 22 O LIG 1 4.928 3.018 2.263 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 S LIG 1 3.822 3.331 -0.536 0.00 0.00 +0.045 S ATOM 24 O LIG 1 3.631 2.891 -1.903 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 2.698 3.812 0.237 0.00 0.00 -0.155 OA BRANCH 23 26 ATOM 26 C LIG 1 5.136 4.549 -0.517 0.00 0.00 +0.185 C ATOM 27 C LIG 1 6.435 4.026 -1.093 0.00 0.00 +0.030 C ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 16 19 ENDBRANCH 5 16 BRANCH 2 28 ATOM 28 O LIG 1 0.536 -2.716 0.340 0.00 0.00 -0.488 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.801 -2.248 0.259 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -1.032 -1.314 -0.928 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -2.519 -1.459 -1.262 0.00 0.00 +0.077 C ATOM 32 C LIG 1 -2.981 -2.761 -0.587 0.00 0.00 +0.026 C ATOM 33 C LIG 1 -1.708 -3.425 -0.088 0.00 0.00 +0.046 C BRANCH 31 34 ATOM 34 N LIG 1 -3.288 -0.315 -0.800 0.00 0.00 -0.310 N ATOM 35 H LIG 1 -3.052 0.107 0.093 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -4.590 -0.107 -1.234 0.00 0.00 +0.252 C ATOM 37 O LIG 1 -5.122 -0.793 -2.101 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.253 1.091 -0.554 0.00 0.00 +0.200 C ATOM 39 C LIG 1 -6.772 1.095 -0.611 0.00 0.00 +0.073 C ATOM 40 C LIG 1 -7.120 2.589 -0.625 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -7.186 3.222 0.773 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -8.578 2.861 1.292 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -9.432 2.582 0.054 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -8.532 2.864 -1.146 0.00 0.00 +0.022 C ATOM 45 N LIG 1 -6.084 3.166 -1.481 0.00 0.00 -0.307 NA ATOM 46 H LIG 1 -5.945 4.158 -1.294 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 -4.847 2.404 -1.231 0.00 0.00 +0.131 C ATOM 48 F LIG 1 -4.870 1.162 0.765 0.00 0.00 -0.231 F ENDBRANCH 36 38 ENDBRANCH 31 34 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 10