REMARK Name = BDB023272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.622 -0.379 0.312 0.00 0.00 +0.192 A ATOM 2 O LIG 1 0.284 0.539 -0.161 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 1.524 -0.005 -0.051 0.00 0.00 +0.140 A ATOM 4 C LIG 1 1.442 -1.277 0.487 0.00 0.00 +0.056 A ATOM 5 C LIG 1 2.638 -1.981 0.668 0.00 0.00 +0.136 A ATOM 6 C LIG 1 3.857 -1.395 0.308 0.00 0.00 +0.062 A ATOM 7 C LIG 1 3.917 -0.108 -0.240 0.00 0.00 +0.036 A ATOM 8 F LIG 1 2.625 -3.220 1.178 0.00 0.00 -0.205 F ATOM 9 C LIG 1 2.719 0.612 -0.422 0.00 0.00 +0.070 A ATOM 10 C LIG 1 0.062 -1.514 0.721 0.00 0.00 +0.066 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -2.882 -1.063 0.628 0.00 0.00 -0.179 N ATOM 12 H LIG 1 -2.551 -1.993 0.854 0.00 0.00 +0.177 HD ATOM 13 C LIG 1 -2.024 -0.010 0.291 0.00 0.00 +0.298 C ATOM 14 O LIG 1 -2.445 1.087 -0.045 0.00 0.00 -0.265 OA BRANCH 11 15 ATOM 15 S LIG 1 -4.464 -0.841 1.112 0.00 0.00 +0.077 S ATOM 16 O LIG 1 -4.440 0.244 2.067 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -4.882 -2.178 1.484 0.00 0.00 -0.150 OA BRANCH 15 27 ATOM 18 C LIG 1 -9.040 0.908 2.529 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -8.472 0.772 1.148 0.00 0.00 +0.039 A ATOM 20 N LIG 1 -7.226 0.255 1.040 0.00 0.00 -0.250 NA ATOM 21 C LIG 1 -6.649 0.121 -0.173 0.00 0.00 +0.098 A ATOM 22 C LIG 1 -7.350 0.490 -1.343 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.775 0.325 -2.614 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -5.503 -0.218 -2.750 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.794 -0.586 -1.614 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -8.639 1.020 -1.213 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -5.362 -0.397 -0.343 0.00 0.00 +0.134 A ATOM 28 C LIG 1 -9.209 1.167 0.045 0.00 0.00 +0.023 A ENDBRANCH 15 27 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 N LIG 1 5.145 0.502 -0.598 0.00 0.00 -0.324 N ATOM 30 C LIG 1 6.471 -0.079 -0.701 0.00 0.00 +0.106 C ATOM 31 C LIG 1 6.821 1.107 -1.628 0.00 0.00 +0.044 C ATOM 32 C LIG 1 5.319 1.302 -1.784 0.00 0.00 +0.107 C BRANCH 30 33 ATOM 33 C LIG 1 7.277 -0.196 0.613 0.00 0.00 +0.079 C ATOM 34 C LIG 1 7.023 0.956 1.585 0.00 0.00 +0.043 C ATOM 35 C LIG 1 8.774 -0.291 0.289 0.00 0.00 +0.043 C BRANCH 33 36 ATOM 36 O LIG 1 6.922 -1.408 1.294 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 7.240 -2.159 0.765 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 7 29 TORSDOF 6