REMARK Name = BDB040212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.060 0.629 -0.594 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.884 -0.428 -0.240 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.641 -1.479 0.324 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.237 -0.070 -0.689 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.409 -0.792 -0.566 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.585 -0.232 -1.085 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.541 1.045 -1.694 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.339 1.771 -1.810 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.187 1.183 -1.295 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.782 1.697 -1.266 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.228 2.059 -0.650 0.00 0.00 +0.044 A ATOM 12 N LIG 1 -1.896 1.900 -0.822 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -1.324 0.757 -0.382 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.072 -0.234 0.246 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.457 -0.087 0.458 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -4.020 1.105 -0.019 0.00 0.00 +0.027 A BRANCH 15 17 ATOM 17 C LIG 1 -4.335 -1.223 1.190 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.378 -0.724 2.262 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -4.978 -1.914 3.149 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.630 -1.935 2.409 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -4.862 -2.248 0.155 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -6.035 -1.760 -0.630 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.314 -2.248 -0.531 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.790 -3.308 0.315 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.068 -1.525 -1.403 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.309 -0.648 -2.014 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.029 -0.806 -1.541 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 C LIG 1 -3.839 3.332 -1.179 0.00 0.00 +0.055 C BRANCH 28 30 ATOM 29 C LIG 1 -4.114 4.547 1.044 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -3.481 4.561 -0.340 0.00 0.00 +0.003 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.293 3.128 -2.460 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.843 4.093 -1.612 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.463 3.159 -3.538 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.505 3.558 -2.907 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.898 -0.976 -0.957 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.439 -0.818 0.393 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.410 0.171 0.640 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.767 -1.437 0.539 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.352 -0.953 1.900 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.674 -0.667 1.155 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.848 -0.550 -0.143 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.802 -2.939 0.323 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10