REMARK Name = BDB038844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.463 0.487 -1.494 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -3.509 -0.302 -0.970 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -4.797 -0.189 -1.526 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -5.061 0.699 -2.576 0.00 0.00 -0.036 A ATOM 5 C LIG 1 -4.012 1.469 -3.086 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.724 1.365 -2.550 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.285 -1.254 0.135 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.513 -0.876 1.491 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.286 -1.883 2.451 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.499 -1.627 3.750 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.851 -3.169 2.126 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.625 -3.508 0.802 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.845 -2.556 -0.188 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -4.003 0.609 1.874 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -5.540 0.855 1.919 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -5.459 0.768 3.454 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.969 1.135 3.335 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 1 18 ATOM 18 O LIG 1 -1.238 0.315 -0.904 0.00 0.00 -0.488 OA BRANCH 18 22 ATOM 19 C LIG 1 1.879 -0.159 -0.776 0.00 0.00 +0.105 C ATOM 20 C LIG 1 1.925 0.074 -2.292 0.00 0.00 +0.138 C ATOM 21 C LIG 1 0.477 0.402 -2.636 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.113 1.060 -1.373 0.00 0.00 +0.178 C ATOM 23 C LIG 1 0.976 0.969 -0.294 0.00 0.00 +0.069 C BRANCH 19 25 ATOM 24 C LIG 1 4.055 -1.194 -0.294 0.00 0.00 +0.231 C ATOM 25 N LIG 1 3.183 -0.135 -0.150 0.00 0.00 -0.309 N ATOM 26 H LIG 1 3.669 0.759 -0.103 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.732 -2.281 -0.765 0.00 0.00 -0.274 OA BRANCH 24 30 ATOM 28 C LIG 1 6.381 0.797 -1.245 0.00 0.00 +0.105 C ATOM 29 N LIG 1 5.823 0.521 0.075 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 5.466 -0.914 0.246 0.00 0.00 +0.143 C ATOM 31 C LIG 1 5.545 -1.159 1.759 0.00 0.00 +0.036 C ATOM 32 C LIG 1 6.126 0.134 2.362 0.00 0.00 -0.020 C ATOM 33 C LIG 1 5.003 1.006 2.951 0.00 0.00 +0.012 C ATOM 34 C LIG 1 7.155 -0.159 3.458 0.00 0.00 +0.012 C ATOM 35 C LIG 1 6.777 0.808 1.149 0.00 0.00 +0.091 C ENDBRANCH 24 30 ENDBRANCH 19 25 BRANCH 20 36 ATOM 36 O LIG 1 2.739 1.211 -2.606 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.870 1.204 -3.570 0.00 0.00 +0.210 HD ENDBRANCH 20 36 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 C LIG 1 -6.447 0.797 -3.166 0.00 0.00 +0.155 C BRANCH 38 39 ATOM 39 C LIG 1 -6.671 -0.107 -4.353 0.00 0.00 +0.309 C ATOM 40 O LIG 1 -5.859 -0.798 -4.944 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.958 -0.080 -4.767 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 -7.970 -0.697 -5.529 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 10