REMARK Name = BDB052704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.984 0.262 0.722 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.152 -1.091 0.592 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -4.494 -0.683 -0.575 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.156 -0.240 -0.558 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.548 0.206 -1.863 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -2.448 -0.199 0.668 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -3.114 -0.625 1.830 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -4.440 -1.065 1.792 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 -7.638 -0.754 0.951 0.00 0.00 -0.039 A ATOM 10 C LIG 1 -6.546 -1.556 0.546 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -6.801 -2.860 0.081 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -8.099 -3.367 0.015 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -9.169 -2.577 0.415 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.942 -1.282 0.878 0.00 0.00 +0.004 A BRANCH 9 15 ATOM 15 C LIG 1 -7.473 0.673 1.438 0.00 0.00 +0.047 C BRANCH 15 16 ATOM 16 C LIG 1 -7.292 1.693 0.318 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -8.491 1.804 -0.590 0.00 0.00 +0.307 C ATOM 18 O LIG 1 -8.437 1.708 -1.809 0.00 0.00 -0.251 OA BRANCH 17 20 ATOM 19 C LIG 1 -10.789 2.228 -0.681 0.00 0.00 +0.280 C ATOM 20 O LIG 1 -9.617 2.089 0.122 0.00 0.00 -0.468 OA ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 -0.044 -0.944 0.475 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 1.412 -0.591 0.270 0.00 0.00 -0.047 A ATOM 23 C LIG 1 1.810 0.266 -0.765 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.160 0.582 -0.956 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.133 0.037 -0.121 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.744 -0.831 0.900 0.00 0.00 +0.046 A ATOM 27 C LIG 1 2.397 -1.149 1.092 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 5.479 0.263 -0.194 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 5.941 1.136 -1.228 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 C LIG 1 7.463 1.242 -1.128 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 O LIG 1 8.042 0.018 -1.616 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 9.398 0.003 -1.403 0.00 0.00 +0.157 A ATOM 33 C LIG 1 9.923 -0.566 -0.237 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 8.900 -1.234 0.984 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 11.306 -0.614 -0.036 0.00 0.00 +0.027 A ATOM 36 C LIG 1 12.184 -0.103 -1.001 0.00 0.00 -0.047 A ATOM 37 C LIG 1 13.668 -0.189 -0.800 0.00 0.00 +0.044 C ATOM 38 C LIG 1 11.657 0.426 -2.186 0.00 0.00 +0.027 A ATOM 39 C LIG 1 10.274 0.475 -2.388 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 9.693 1.117 -3.884 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 -0.615 1.122 1.968 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 N LIG 1 -0.127 0.421 3.159 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 -0.600 -0.471 3.273 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 0.860 0.193 3.024 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 15