REMARK Name = BDB055968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.315 -0.756 0.797 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.499 -1.844 1.798 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.461 -1.429 2.732 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.363 -2.401 1.766 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.024 0.004 1.030 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 -4.307 0.104 -0.412 0.00 0.00 -0.268 N ATOM 7 C LIG 1 -3.341 -0.760 -0.951 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.135 -0.912 -2.156 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.567 -1.617 0.060 0.00 0.00 +0.181 C ATOM 10 N LIG 1 -2.170 -0.906 1.306 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 -3.366 -0.246 1.911 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -3.005 0.553 3.185 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -4.384 -1.324 2.368 0.00 0.00 +0.029 C ATOM 14 C LIG 1 -4.043 0.710 0.895 0.00 0.00 +0.135 C BRANCH 6 17 ATOM 15 C LIG 1 -6.020 -1.498 -2.303 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.044 0.006 -2.199 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -5.258 0.743 -1.280 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -5.455 2.132 -1.198 0.00 0.00 +0.062 A ATOM 19 C LIG 1 -6.353 2.774 -2.045 0.00 0.00 +0.125 A ATOM 20 F LIG 1 -6.502 4.103 -1.955 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -7.085 2.067 -2.982 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -6.931 0.687 -3.059 0.00 0.00 +0.008 A ENDBRANCH 6 17 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.560 0.171 0.856 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 O LIG 1 2.724 -0.665 0.795 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 2.438 -1.498 1.238 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.597 1.199 -0.282 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 2.833 2.120 -0.356 0.00 0.00 +0.074 C ATOM 28 C LIG 1 3.389 2.561 0.995 0.00 0.00 +0.017 C BRANCH 27 29 ATOM 29 C LIG 1 3.931 1.556 -1.256 0.00 0.00 +0.216 C ATOM 30 N LIG 1 4.584 0.451 -0.768 0.00 0.00 -0.315 N ATOM 31 H LIG 1 4.062 -0.083 -0.068 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 4.196 2.077 -2.338 0.00 0.00 -0.276 OA BRANCH 30 33 ATOM 33 C LIG 1 5.545 -0.275 -1.574 0.00 0.00 +0.110 C BRANCH 33 34 ATOM 34 C LIG 1 6.613 -1.024 -0.744 0.00 0.00 -0.022 C ATOM 35 C LIG 1 7.427 -0.032 0.105 0.00 0.00 +0.012 C ATOM 36 C LIG 1 7.566 -1.743 -1.716 0.00 0.00 +0.012 C ATOM 37 C LIG 1 5.970 -2.075 0.177 0.00 0.00 +0.012 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 11