REMARK Name = BDB022806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.118 -0.706 -0.286 0.00 0.00 +0.063 C ATOM 2 C LIG 1 -1.011 0.238 -0.653 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -2.178 -0.013 0.271 0.00 0.00 +0.079 C ATOM 4 C LIG 1 -1.782 -1.141 1.206 0.00 0.00 +0.169 C ATOM 5 C LIG 1 -1.421 1.311 0.309 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -0.586 -1.827 0.504 0.00 0.00 +0.152 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.600 -0.007 -0.142 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -4.630 0.262 0.719 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.807 0.165 -0.013 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.998 0.415 0.681 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -6.935 0.721 1.992 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -5.724 0.779 2.581 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.441 -0.187 -1.347 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -4.518 0.556 2.029 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -4.065 -0.302 -1.391 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -8.255 0.349 0.101 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -8.339 -0.286 -0.680 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.977 0.292 0.810 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 3 7 BRANCH 4 19 ATOM 19 O LIG 1 -1.371 -0.616 2.471 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -2.141 -0.108 2.799 0.00 0.00 +0.210 HD ENDBRANCH 4 19 BRANCH 6 21 ATOM 21 O LIG 1 0.300 -2.421 1.444 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 0.219 -1.870 2.252 0.00 0.00 +0.210 HD ENDBRANCH 6 21 BRANCH 1 23 ATOM 23 C LIG 1 0.856 -1.272 -1.502 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 O LIG 1 1.536 -0.240 -2.222 0.00 0.00 -0.492 OA BRANCH 24 32 ATOM 25 C LIG 1 6.671 -0.041 0.921 0.00 0.00 +0.131 A ATOM 26 C LIG 1 7.326 0.921 0.149 0.00 0.00 +0.058 A ATOM 27 BR LIG 1 9.077 1.517 0.562 0.00 0.00 -0.047 Br ATOM 28 C LIG 1 6.675 1.459 -0.956 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.383 1.025 -1.268 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.790 0.051 -0.440 0.00 0.00 +0.077 A ATOM 31 C LIG 1 3.505 -0.387 -0.742 0.00 0.00 +0.074 A ATOM 32 C LIG 1 2.799 0.113 -1.837 0.00 0.00 +0.123 A ATOM 33 C LIG 1 3.395 1.079 -2.647 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.681 1.536 -2.370 0.00 0.00 +0.013 A ATOM 35 N LIG 1 5.426 -0.464 0.627 0.00 0.00 -0.231 NA BRANCH 25 36 ATOM 36 N LIG 1 7.275 -0.620 2.049 0.00 0.00 -0.342 N ATOM 37 H LIG 1 8.144 -1.065 1.765 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 7.519 0.116 2.707 0.00 0.00 +0.144 HD ENDBRANCH 25 36 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8