REMARK Name = BDB006342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.503 1.592 -4.583 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.077 0.541 -3.699 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.646 -0.433 -2.942 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.282 -1.232 -2.274 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.113 -2.312 -1.462 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.477 -2.558 -1.305 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.424 -1.751 -1.933 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.536 -0.722 -2.568 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.019 -0.701 -2.771 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.425 0.335 -3.453 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.602 1.078 -3.993 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.864 -2.033 -1.696 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.695 -0.932 -1.694 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.259 -0.026 -1.598 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.243 -3.176 -1.476 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.083 -1.033 -1.265 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.959 -0.135 -2.143 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.178 -0.738 0.226 0.00 0.00 -0.027 A ATOM 19 C LIG 1 5.993 -1.795 1.137 0.00 0.00 +0.006 A ATOM 20 C LIG 1 6.022 -1.572 2.516 0.00 0.00 +0.015 A ATOM 21 C LIG 1 6.238 -0.284 3.003 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 6.268 0.030 4.867 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 6.417 0.778 2.122 0.00 0.00 +0.015 A ATOM 24 C LIG 1 6.374 0.554 0.740 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.794 -1.233 -2.015 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.280 -0.428 -0.824 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -2.425 -0.100 0.240 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -2.892 0.626 1.343 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.238 1.024 1.432 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.096 0.691 0.370 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.626 -0.031 -0.740 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -4.722 1.762 2.617 0.00 0.00 -0.007 A ATOM 33 C LIG 1 -4.686 1.225 3.923 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.062 2.025 5.018 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.515 3.328 4.829 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.583 3.854 3.546 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.187 3.081 2.451 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -4.271 -0.149 4.196 0.00 0.00 +0.180 A ATOM 39 N LIG 1 -4.745 -1.247 3.523 0.00 0.00 -0.239 N ATOM 40 H LIG 1 -5.442 -1.295 2.790 0.00 0.00 +0.192 HD ATOM 41 N LIG 1 -4.216 -2.368 4.020 0.00 0.00 -0.046 NA ATOM 42 N LIG 1 -3.379 -1.954 4.966 0.00 0.00 -0.023 NA ATOM 43 N LIG 1 -3.430 -0.584 5.117 0.00 0.00 -0.108 NA ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 7