REMARK Name = BDB052220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.586 0.643 -1.523 0.00 0.00 +0.134 A ATOM 2 C LIG 1 0.366 0.992 -2.123 0.00 0.00 +0.060 A ATOM 3 BR LIG 1 0.303 1.905 -3.790 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.854 0.677 -1.512 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.879 0.009 -0.282 0.00 0.00 -0.044 A ATOM 6 C LIG 1 0.335 -0.335 0.319 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.554 -0.022 -0.295 0.00 0.00 +0.047 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 2.725 0.998 -2.193 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 3.996 0.576 -1.693 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 4.551 1.591 -0.696 0.00 0.00 +0.100 C BRANCH 10 13 ATOM 11 C LIG 1 5.153 0.311 2.368 0.00 0.00 +0.088 C ATOM 12 C LIG 1 6.008 0.596 1.203 0.00 0.00 +0.126 A ATOM 13 C LIG 1 5.803 1.115 -0.058 0.00 0.00 +0.086 A ATOM 14 N LIG 1 6.996 1.138 -0.743 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 7.875 0.643 0.109 0.00 0.00 +0.228 A ATOM 16 O LIG 1 7.333 0.288 1.318 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 9.308 0.425 -0.064 0.00 0.00 +0.037 A ATOM 18 C LIG 1 9.920 0.773 -1.278 0.00 0.00 +0.013 A ATOM 19 C LIG 1 11.290 0.576 -1.474 0.00 0.00 +0.001 A ATOM 20 C LIG 1 12.066 0.027 -0.456 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.475 -0.324 0.756 0.00 0.00 +0.001 A ATOM 22 C LIG 1 10.105 -0.127 0.951 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.199 -0.346 0.368 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 -2.786 -1.676 -0.150 0.00 0.00 +0.170 C BRANCH 24 25 ATOM 25 N LIG 1 -4.284 -1.761 -0.166 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -4.924 -1.397 1.121 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -6.467 -1.336 1.025 0.00 0.00 +0.120 C ATOM 28 N LIG 1 -6.904 -0.362 0.011 0.00 0.00 -0.327 N ATOM 29 C LIG 1 -5.884 0.120 -0.927 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.881 -1.003 -1.293 0.00 0.00 +0.104 C BRANCH 28 31 ATOM 31 C LIG 1 -8.122 0.289 0.161 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -8.360 1.569 -0.365 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -9.594 2.217 -0.215 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -10.632 1.592 0.465 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -10.434 0.323 0.991 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -9.196 -0.315 0.837 0.00 0.00 +0.023 A ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 -2.257 -2.886 0.655 0.00 0.00 +0.322 C ATOM 38 O LIG 1 -1.209 -2.940 1.278 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.108 -3.946 0.567 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 -3.902 -3.633 0.069 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 11