REMARK Name = BDB007135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.136 -2.942 2.465 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.007 -1.772 1.551 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.213 -1.226 1.052 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.110 -0.138 0.238 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.889 0.629 -0.390 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.230 0.280 -0.191 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.574 -0.798 0.625 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.495 -0.050 0.204 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.571 -1.563 1.238 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.043 -0.991 1.060 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.501 -1.105 1.349 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.992 -1.188 0.856 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.918 -0.170 0.807 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.600 0.789 0.788 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.282 -2.353 1.103 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.325 -0.403 1.083 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -6.581 -0.541 2.587 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -7.145 0.698 0.429 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -7.309 1.962 1.018 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -8.046 2.960 0.373 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -8.616 2.705 -0.871 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 -9.610 4.057 -1.743 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 -8.454 1.464 -1.480 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -7.718 0.468 -0.834 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 2.238 0.974 -0.538 0.00 0.00 +0.158 C BRANCH 25 26 ATOM 26 C LIG 1 3.187 0.420 -1.582 0.00 0.00 -0.006 A ATOM 27 C LIG 1 2.751 -0.217 -2.753 0.00 0.00 +0.046 A ATOM 28 CL LIG 1 1.083 -0.386 -3.155 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 3.677 -0.716 -3.673 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.045 -0.571 -3.445 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.506 0.085 -2.304 0.00 0.00 +0.122 A ATOM 32 C LIG 1 4.579 0.580 -1.385 0.00 0.00 +0.052 A BRANCH 31 33 ATOM 33 O LIG 1 6.867 0.164 -2.212 0.00 0.00 -0.478 OA BRANCH 33 34 ATOM 34 C LIG 1 7.456 0.851 -1.097 0.00 0.00 +0.278 C ATOM 35 C LIG 1 7.604 -0.097 0.085 0.00 0.00 +0.064 C BRANCH 34 36 ATOM 36 C LIG 1 8.847 1.320 -1.531 0.00 0.00 +0.346 C ATOM 37 O LIG 1 9.630 1.915 -0.804 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 9.139 1.019 -2.821 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 8.386 0.534 -3.224 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 9