REMARK Name = BDB020768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.353 0.588 0.651 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.504 -0.599 0.508 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.130 -1.759 1.400 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.530 -0.554 -0.390 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.698 0.641 -1.155 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.868 1.766 -1.042 0.00 0.00 +0.056 A ATOM 7 C LIG 1 1.283 2.737 -1.947 0.00 0.00 +0.027 A ATOM 8 C LIG 1 2.411 2.198 -2.621 0.00 0.00 +0.030 A ATOM 9 C LIG 1 2.644 0.942 -2.115 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.184 1.700 -0.084 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.663 4.044 -2.145 0.00 0.00 +0.095 A ATOM 12 N LIG 1 0.013 4.602 -1.102 0.00 0.00 -0.149 NA ATOM 13 N LIG 1 -0.582 5.834 -1.228 0.00 0.00 -0.154 NA ATOM 14 C LIG 1 -0.511 6.500 -2.398 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.171 7.838 -2.481 0.00 0.00 +0.067 C ATOM 16 C LIG 1 0.152 5.960 -3.489 0.00 0.00 +0.027 A ATOM 17 C LIG 1 0.749 4.709 -3.359 0.00 0.00 +0.032 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 -2.680 0.243 1.041 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.721 0.085 0.043 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -1.491 0.623 1.612 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -1.340 0.930 2.787 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.886 0.167 1.830 0.00 0.00 +0.149 C BRANCH 22 24 ATOM 23 C LIG 1 -5.972 -0.043 0.426 0.00 0.00 +0.132 A ATOM 24 C LIG 1 -4.933 -0.593 1.084 0.00 0.00 +0.075 A ATOM 25 C LIG 1 -4.852 -2.086 1.131 0.00 0.00 +0.257 A ATOM 26 O LIG 1 -3.975 -2.679 1.751 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -5.817 -2.774 0.433 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -5.737 -3.784 0.473 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -6.831 -2.188 -0.290 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.772 -3.099 -1.016 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.921 -0.849 -0.311 0.00 0.00 +0.067 A BRANCH 23 33 ATOM 32 C LIG 1 -7.101 1.810 1.245 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.140 1.321 0.308 0.00 0.00 -0.495 OA ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 2.492 -1.736 -0.621 0.00 0.00 +0.101 C ATOM 35 C LIG 1 2.167 -2.368 -1.992 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 3.925 -1.398 -0.432 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 4.854 -2.536 -0.617 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.293 -3.208 0.704 0.00 0.00 +0.100 C ATOM 39 N LIG 1 6.045 -2.292 1.586 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 5.611 -0.891 1.401 0.00 0.00 +0.100 C ATOM 41 C LIG 1 4.162 -0.746 0.884 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 5.981 -2.712 3.011 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 6.461 -4.134 3.372 0.00 0.00 +0.402 C ATOM 44 F LIG 1 7.714 -4.375 2.930 0.00 0.00 -0.169 F ATOM 45 F LIG 1 5.646 -5.084 2.858 0.00 0.00 -0.169 F ATOM 46 F LIG 1 6.469 -4.299 4.719 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9