REMARK Name = BDB040805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.643 -2.305 0.510 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.500 -2.723 1.123 0.00 0.00 -0.275 N ATOM 3 H LIG 1 -0.558 -2.792 2.129 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -1.782 -2.163 -0.695 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.718 -3.080 0.375 0.00 0.00 +0.111 C ATOM 6 C LIG 1 1.357 -1.947 -0.451 0.00 0.00 +0.129 C ATOM 7 N LIG 1 2.627 -2.395 0.057 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.024 -3.039 1.190 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 3.849 -1.694 0.026 0.00 0.00 +0.035 A ATOM 10 C LIG 1 4.871 -1.990 0.934 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.083 -1.300 0.891 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.035 -1.622 1.780 0.00 0.00 -0.205 F ATOM 13 C LIG 1 6.326 -0.303 -0.052 0.00 0.00 +0.035 A ATOM 14 C LIG 1 5.306 -0.024 -0.962 0.00 0.00 +0.132 A ATOM 15 F LIG 1 5.492 0.917 -1.900 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.089 -0.706 -0.934 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 7.644 0.439 -0.074 0.00 0.00 +0.111 C ATOM 18 C LIG 1 7.463 1.947 0.088 0.00 0.00 +0.227 C ATOM 19 O LIG 1 6.589 2.453 0.790 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 8.394 2.744 -0.535 0.00 0.00 -0.256 N ATOM 21 H LIG 1 8.282 3.739 -0.396 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 9.540 2.356 -1.181 0.00 0.00 +0.219 C ATOM 23 O LIG 1 10.368 3.182 -1.554 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 9.761 0.871 -1.326 0.00 0.00 +0.097 C ATOM 25 C LIG 1 8.440 0.120 -1.345 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -2.591 -2.069 1.448 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -5.585 -1.043 0.386 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -4.832 -2.397 0.044 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -3.840 -1.645 0.953 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -5.077 -1.303 1.837 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -4.192 -0.373 0.140 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 -8.377 0.654 -1.540 0.00 0.00 +0.138 C ATOM 33 N LIG 1 -7.197 0.527 -0.689 0.00 0.00 -0.274 N ATOM 34 C LIG 1 -6.965 -0.732 -0.116 0.00 0.00 +0.226 C ATOM 35 O LIG 1 -7.840 -1.611 -0.120 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 -6.677 1.733 -0.139 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -6.501 1.880 1.243 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.014 3.078 1.779 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.705 4.149 0.938 0.00 0.00 +0.052 A ATOM 40 C LIG 1 -5.891 4.017 -0.440 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -6.380 2.819 -0.973 0.00 0.00 +0.025 A BRANCH 39 42 ATOM 42 C LIG 1 -5.213 5.379 1.486 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -4.818 6.375 1.933 0.00 0.00 -0.191 NA ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8