REMARK Name = BDB051402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.742 -0.533 0.794 0.00 0.00 +0.012 C ATOM 2 C LIG 1 3.046 0.683 0.013 0.00 0.00 -0.008 C ATOM 3 C LIG 1 3.492 0.705 -1.467 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.444 0.548 0.171 0.00 0.00 +0.073 C ATOM 5 C LIG 1 0.624 1.656 -0.500 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -0.840 1.485 -0.664 0.00 0.00 +0.046 C ATOM 7 C LIG 1 -1.519 0.414 -0.211 0.00 0.00 -0.056 C ATOM 8 C LIG 1 -0.786 -0.797 0.410 0.00 0.00 -0.004 C ATOM 9 C LIG 1 -0.904 -0.630 1.956 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.504 -2.138 0.044 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -3.032 -2.104 0.112 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -3.646 -0.953 -0.720 0.00 0.00 -0.025 C ATOM 13 C LIG 1 -3.317 -1.160 -2.219 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.194 -1.000 -0.563 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -5.799 0.263 0.048 0.00 0.00 +0.018 C ATOM 16 C LIG 1 -5.348 1.549 -0.676 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -5.813 2.778 0.132 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -3.790 1.603 -0.797 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.061 0.381 -0.181 0.00 0.00 +0.023 C ATOM 20 O LIG 1 1.097 2.760 -0.780 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 0.767 -0.838 -0.092 0.00 0.00 -0.013 C ATOM 22 C LIG 1 0.815 -1.205 -1.606 0.00 0.00 +0.013 C ATOM 23 C LIG 1 1.565 -1.901 0.693 0.00 0.00 +0.008 C ATOM 24 C LIG 1 3.058 -1.878 0.402 0.00 0.00 +0.006 C ENDROOT BRANCH 1 26 ATOM 25 C LIG 1 5.891 -1.312 -0.539 0.00 0.00 +0.023 C ATOM 26 C LIG 1 5.330 -0.760 0.791 0.00 0.00 +0.065 C ATOM 27 C LIG 1 6.188 0.464 1.154 0.00 0.00 +0.023 C BRANCH 26 28 ATOM 28 C LIG 1 5.660 -1.803 1.877 0.00 0.00 +0.311 C ATOM 29 O LIG 1 6.115 -2.922 1.705 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 5.381 -1.383 3.126 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 5.636 -2.133 3.702 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 16 32 ATOM 32 C LIG 1 -6.002 1.630 -2.071 0.00 0.00 +0.311 C ATOM 33 O LIG 1 -5.391 1.695 -3.127 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 -7.355 1.630 -2.062 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -7.774 1.591 -1.184 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 16 32 BRANCH 2 36 ATOM 36 C LIG 1 3.486 2.086 0.577 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 2.856 2.519 1.880 0.00 0.00 +0.305 C ATOM 38 O LIG 1 3.185 2.089 2.974 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 1.855 3.415 1.720 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 1.651 3.603 0.772 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8