REMARK Name = BDB035831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.819 -0.783 1.134 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.501 -1.413 -0.096 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.221 -1.316 -0.676 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.259 -0.592 0.022 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.172 -0.326 -0.319 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.650 0.468 0.808 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.366 0.680 1.745 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.370 1.279 2.805 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.567 0.009 1.236 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.823 -0.068 1.813 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.996 0.916 0.902 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.921 0.630 -0.119 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.284 1.022 -0.077 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.683 1.749 1.057 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.787 2.057 2.080 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.457 1.643 2.001 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.283 0.630 -1.271 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -6.716 1.253 -1.334 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.556 1.373 -2.867 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.030 1.373 -2.631 0.00 0.00 +0.051 C BRANCH 17 21 ATOM 21 C LIG 1 -5.314 -0.954 -1.435 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.831 -1.880 -0.570 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -6.508 -1.656 0.677 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -5.588 -3.094 -1.135 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -4.969 -2.931 -2.280 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.791 -1.582 -2.469 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 O LIG 1 -7.118 2.569 -3.443 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -6.963 2.703 -4.850 0.00 0.00 +0.194 C ENDBRANCH 19 27 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.896 -1.977 -1.989 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.965 -2.559 -2.596 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.383 -1.097 -2.894 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.960 -2.955 -1.852 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.194 -0.928 1.754 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 N LIG 1 6.259 -0.810 0.757 0.00 0.00 -0.305 NA ATOM 35 H LIG 1 6.219 0.135 0.361 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.621 -0.988 1.331 0.00 0.00 +0.043 C ATOM 37 C LIG 1 8.609 -1.716 0.442 0.00 0.00 +0.026 C ATOM 38 C LIG 1 8.074 -2.391 1.670 0.00 0.00 +0.026 C BRANCH 36 39 ATOM 39 C LIG 1 8.160 0.167 2.170 0.00 0.00 +0.181 C BRANCH 39 41 ATOM 40 C LIG 1 8.386 2.512 2.207 0.00 0.00 +0.194 C ATOM 41 O LIG 1 7.875 1.395 1.494 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10