REMARK Name = BDB045325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 -0.011 0.253 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.752 0.637 0.211 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.864 1.838 -0.026 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.867 -0.185 0.412 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.666 -1.607 0.794 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -0.466 -1.806 1.771 0.00 0.00 +0.045 C ATOM 7 C LIG 1 0.740 -0.888 1.508 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.882 -0.795 -1.050 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.901 -2.266 1.429 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.485 -1.747 2.599 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.578 -2.380 3.192 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.094 -3.541 2.625 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.439 -4.323 3.356 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.528 -4.073 1.470 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.437 -3.439 0.874 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 -0.040 -3.269 1.890 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.184 -3.934 3.121 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.185 -5.273 3.251 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.004 -6.070 4.765 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.701 -5.972 2.164 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.850 -5.324 0.938 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.482 -3.983 0.801 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 1.681 1.152 0.337 0.00 0.00 +0.112 C BRANCH 23 26 ATOM 24 N LIG 1 3.951 1.896 0.510 0.00 0.00 -0.283 N ATOM 25 H LIG 1 3.492 2.804 0.515 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 3.154 0.770 0.403 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.545 -0.390 0.362 0.00 0.00 -0.275 OA BRANCH 24 29 ATOM 28 C LIG 1 5.920 3.264 0.690 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.358 1.971 0.599 0.00 0.00 +0.076 A ATOM 30 C LIG 1 6.194 0.852 0.600 0.00 0.00 +0.028 A ATOM 31 C LIG 1 7.580 1.007 0.689 0.00 0.00 +0.017 A ATOM 32 C LIG 1 8.140 2.285 0.773 0.00 0.00 +0.062 A ATOM 33 C LIG 1 7.307 3.414 0.773 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 5.534 5.616 0.846 0.00 0.00 +0.277 C ATOM 35 O LIG 1 5.015 4.302 0.684 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 9.604 2.498 0.854 0.00 0.00 +0.337 C ATOM 37 O LIG 1 10.166 3.578 0.851 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 10.298 1.348 0.940 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 11.233 1.638 0.979 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 4 40 ATOM 40 C LIG 1 -3.179 0.249 -0.154 0.00 0.00 +0.101 C BRANCH 40 41 ATOM 41 C LIG 1 -3.707 1.531 0.454 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -5.146 1.952 0.244 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -4.690 1.509 1.608 0.00 0.00 +0.006 C ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 -3.317 0.148 -1.679 0.00 0.00 +0.189 C BRANCH 44 45 ATOM 45 S LIG 1 -2.537 1.392 -2.683 0.00 0.00 -0.024 S ATOM 46 O LIG 1 -2.911 2.705 -2.202 0.00 0.00 -0.174 OA ATOM 47 O LIG 1 -1.144 1.011 -2.833 0.00 0.00 -0.174 OA BRANCH 45 48 ATOM 48 C LIG 1 -3.298 1.222 -4.344 0.00 0.00 +0.080 C ATOM 49 C LIG 1 -2.535 2.148 -5.308 0.00 0.00 +0.035 C ATOM 50 C LIG 1 -4.773 1.652 -4.316 0.00 0.00 +0.035 C ATOM 51 C LIG 1 -3.186 -0.222 -4.841 0.00 0.00 +0.035 C ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 4 40 TORSDOF 13