REMARK Name = BDB013587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.177 -1.168 2.958 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.035 -0.779 2.063 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.027 -1.165 0.708 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.121 -0.738 -0.071 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.146 0.059 0.463 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.063 0.438 1.806 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.988 0.024 2.593 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.045 -2.008 0.042 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.286 -1.231 -0.241 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.402 -0.728 -1.877 0.00 0.00 +0.065 S ATOM 11 O LIG 1 1.107 -0.203 -2.264 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.003 -1.802 -2.638 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 3.522 0.638 -1.837 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.818 0.486 -1.354 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.719 1.551 -1.424 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.310 2.782 -1.938 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.003 2.947 -2.394 0.00 0.00 +0.002 A ATOM 18 O LIG 1 5.289 -0.680 -0.825 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 4.683 -0.946 0.451 0.00 0.00 +0.186 C ATOM 20 C LIG 1 5.772 -1.575 1.318 0.00 0.00 +0.053 C ATOM 21 C LIG 1 3.109 1.875 -2.350 0.00 0.00 +0.032 A ATOM 22 C LIG 1 3.509 -1.918 0.286 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.293 0.520 -0.435 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -4.653 0.092 0.123 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -5.050 -1.250 -0.034 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -6.271 -1.692 0.469 0.00 0.00 +0.159 A ATOM 27 F LIG 1 -6.625 -2.974 0.304 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -7.113 -0.814 1.136 0.00 0.00 +0.158 A ATOM 29 F LIG 1 -8.288 -1.239 1.620 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -6.742 0.513 1.311 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -5.516 0.965 0.810 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -3.121 2.015 -0.751 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -4.099 2.491 -1.784 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -4.938 3.362 -1.623 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.958 1.883 -2.975 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -4.636 2.302 -3.545 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7