REMARK Name = BDB031076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.808 -3.027 -1.291 0.00 0.00 +0.133 A ATOM 2 C LIG 1 -1.803 -2.019 -0.196 0.00 0.00 +0.043 A ATOM 3 C LIG 1 -0.600 -1.568 0.226 0.00 0.00 +0.105 A ATOM 4 N LIG 1 0.580 -2.021 -0.361 0.00 0.00 -0.297 N ATOM 5 C LIG 1 0.596 -2.926 -1.413 0.00 0.00 +0.142 A ATOM 6 N LIG 1 1.817 -3.162 -1.839 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 2.623 -2.384 -1.051 0.00 0.00 +0.141 A ATOM 8 C LIG 1 1.900 -1.706 -0.087 0.00 0.00 +0.091 A ATOM 9 C LIG 1 -0.651 -3.438 -1.859 0.00 0.00 +0.093 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.360 -0.822 0.966 0.00 0.00 +0.091 A ATOM 11 N LIG 1 3.100 0.224 0.534 0.00 0.00 -0.231 NA ATOM 12 C LIG 1 3.563 1.097 1.449 0.00 0.00 +0.120 A ATOM 13 C LIG 1 3.289 0.945 2.806 0.00 0.00 +0.043 A ATOM 14 C LIG 1 2.544 -0.148 3.240 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.071 -1.055 2.304 0.00 0.00 +0.030 A BRANCH 12 16 ATOM 16 N LIG 1 4.279 2.224 1.042 0.00 0.00 -0.324 N ATOM 17 H LIG 1 5.103 2.380 1.619 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 4.609 2.332 -0.392 0.00 0.00 +0.098 C ATOM 19 C LIG 1 5.728 1.361 -0.789 0.00 0.00 +0.128 C ATOM 20 C LIG 1 7.013 2.192 -0.778 0.00 0.00 +0.095 C ATOM 21 N LIG 1 6.653 3.477 -0.173 0.00 0.00 -0.314 NA ATOM 22 H LIG 1 7.262 4.223 -0.511 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 5.268 3.705 -0.615 0.00 0.00 +0.103 C BRANCH 19 24 ATOM 24 C LIG 1 5.489 0.804 -2.170 0.00 0.00 +0.396 C ATOM 25 F LIG 1 6.524 0.015 -2.547 0.00 0.00 -0.170 F ATOM 26 F LIG 1 4.373 0.054 -2.239 0.00 0.00 -0.170 F ATOM 27 F LIG 1 5.378 1.787 -3.092 0.00 0.00 -0.170 F ENDBRANCH 19 24 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 8 10 BRANCH 2 28 ATOM 28 C LIG 1 -3.008 -1.523 0.403 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -4.134 -1.075 -0.250 0.00 0.00 +0.117 A ATOM 30 N LIG 1 -5.006 -0.676 0.722 0.00 0.00 -0.268 N ATOM 31 N LIG 1 -4.526 -0.841 1.970 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -3.308 -1.352 1.772 0.00 0.00 +0.143 A BRANCH 30 33 ATOM 33 C LIG 1 -6.348 -0.174 0.527 0.00 0.00 +0.177 C BRANCH 33 34 ATOM 34 C LIG 1 -6.486 1.361 0.517 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -6.075 2.007 1.843 0.00 0.00 +0.043 C ATOM 36 C LIG 1 -5.714 1.998 -0.641 0.00 0.00 +0.043 C BRANCH 34 37 ATOM 37 O LIG 1 -7.875 1.674 0.293 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -8.366 1.472 1.109 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 2 28 BRANCH 1 40 ATOM 39 C LIG 1 -3.176 -4.466 -2.649 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -3.067 -3.485 -1.626 0.00 0.00 -0.494 OA ENDBRANCH 1 40 TORSDOF 9