REMARK Name = BDB042969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.748 2.205 -1.339 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.515 1.599 -1.055 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.662 2.159 -0.164 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.074 3.307 0.396 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.229 3.944 0.127 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.079 3.386 -0.768 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.104 0.416 -1.713 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.728 -0.636 -0.738 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.719 -0.988 -1.055 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.775 -0.430 -0.072 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.551 -1.694 -0.277 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.251 -2.360 -0.592 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.894 -0.594 -2.517 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.054 0.678 -2.592 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.155 -2.173 0.989 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 3.932 -3.530 0.784 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.043 -4.691 0.316 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.651 -3.992 2.064 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.071 -1.084 1.648 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.357 -0.681 0.898 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 N LIG 1 5.183 0.315 -0.167 0.00 0.00 -0.303 NA ATOM 22 C LIG 1 6.315 0.302 -1.090 0.00 0.00 +0.105 C BRANCH 21 23 ATOM 23 C LIG 1 4.883 1.676 0.315 0.00 0.00 +0.112 C BRANCH 23 24 ATOM 24 C LIG 1 5.966 2.407 1.128 0.00 0.00 +0.174 C BRANCH 24 25 ATOM 25 O LIG 1 5.477 3.705 1.486 0.00 0.00 -0.382 OA ATOM 26 C LIG 1 6.433 4.434 2.246 0.00 0.00 +0.194 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.670 1.760 -2.258 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -4.419 -0.353 -1.244 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -3.951 0.417 -2.318 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -3.836 -0.170 -3.586 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -4.123 -1.524 -3.761 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.539 -2.284 -2.674 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -4.805 -3.585 -2.845 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.691 -1.715 -1.417 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -5.721 0.963 0.402 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -4.596 0.186 0.116 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -3.738 -0.137 0.934 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.944 1.442 1.782 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -4.880 2.445 2.228 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -6.098 0.300 2.789 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -7.940 0.259 -0.451 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -6.787 1.244 -0.568 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 14