REMARK Name = BDB041599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.969 0.230 -0.617 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.414 0.018 0.637 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.900 -0.415 1.666 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.000 0.404 0.537 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.966 0.399 1.526 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.256 0.832 1.187 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.513 1.275 -0.135 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.520 1.262 -1.135 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.255 0.819 -0.767 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.005 0.706 -1.583 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.660 -0.318 -0.465 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.314 -0.194 -0.073 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.312 0.065 -1.002 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -2.586 0.189 -2.320 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -3.856 0.051 -2.726 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -4.900 -0.194 -1.843 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.841 -0.528 0.596 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.556 -1.356 1.880 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.817 -2.062 1.725 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.827 -1.696 0.318 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.614 0.783 0.862 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -7.123 1.906 3.733 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -6.061 2.285 2.843 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.814 1.819 1.577 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -4.771 2.466 1.095 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -4.316 3.333 2.058 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -5.103 3.217 3.099 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -4.064 0.208 -4.101 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -3.122 0.417 -4.444 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.628 -0.977 -4.755 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.739 -0.765 -6.264 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -3.428 -0.863 -6.915 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -2.390 -0.962 -7.427 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 2.808 1.714 -2.542 0.00 0.00 +0.418 C ATOM 35 F LIG 1 2.516 0.753 -3.461 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.107 2.055 -2.755 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.071 2.802 -2.897 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 4.335 0.889 2.254 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 5.664 0.478 1.776 0.00 0.00 -0.294 NA ATOM 40 C LIG 1 5.708 -0.973 1.499 0.00 0.00 +0.120 C ATOM 41 C LIG 1 7.096 -1.481 1.160 0.00 0.00 -0.027 A ATOM 42 C LIG 1 8.243 -0.757 1.531 0.00 0.00 -0.042 A ATOM 43 C LIG 1 9.517 -1.262 1.229 0.00 0.00 +0.007 A ATOM 44 C LIG 1 9.653 -2.493 0.586 0.00 0.00 +0.045 A ATOM 45 C LIG 1 8.514 -3.214 0.243 0.00 0.00 +0.117 A ATOM 46 C LIG 1 8.099 0.586 2.198 0.00 0.00 +0.051 C ATOM 47 C LIG 1 7.245 -2.723 0.526 0.00 0.00 +0.050 A ATOM 48 C LIG 1 6.694 0.814 2.772 0.00 0.00 +0.090 C BRANCH 45 49 ATOM 49 O LIG 1 8.605 -4.422 -0.385 0.00 0.00 -0.507 OA ATOM 50 H LIG 1 9.540 -4.585 -0.590 0.00 0.00 +0.292 HD ENDBRANCH 45 49 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 12