REMARK Name = BDB023608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.724 -0.707 -0.405 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.987 0.403 0.052 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.656 0.223 0.402 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.306 1.232 0.836 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.513 0.591 1.000 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.441 -0.859 0.764 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.050 2.412 0.980 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.000 -0.998 0.326 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.697 -2.083 -0.159 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.097 -3.271 -0.302 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.040 -1.946 -0.521 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.474 -1.276 -0.294 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.694 -1.876 0.075 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.658 -2.211 -0.882 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.424 -1.936 -2.224 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.619 -2.324 -3.398 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.236 -1.331 -2.620 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.272 -0.999 -1.663 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.194 -0.606 -0.836 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.897 0.313 0.145 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.327 -0.221 1.355 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.914 0.764 1.995 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.910 1.906 1.252 0.00 0.00 -0.339 N ATOM 24 C LIG 1 6.475 3.169 1.655 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.289 1.637 0.065 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.551 0.920 -2.865 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.367 -0.248 -2.327 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.783 -1.917 -0.689 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.182 -1.896 0.206 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.679 -1.431 2.057 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.324 -2.805 2.237 0.00 0.00 +0.191 C BRANCH 31 32 ATOM 32 C LIG 1 -1.963 -3.278 3.540 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 O LIG 1 -1.475 -2.498 4.630 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 -1.543 -1.568 4.341 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 35 ATOM 35 C LIG 1 -2.699 1.263 1.512 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -3.654 1.718 0.428 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -4.907 1.193 0.442 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -5.753 1.563 -0.550 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -5.418 2.450 -1.560 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -4.138 2.998 -1.549 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -3.244 2.631 -0.544 0.00 0.00 +0.026 A BRANCH 39 42 ATOM 42 C LIG 1 -6.365 2.789 -2.573 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -7.133 3.070 -3.397 0.00 0.00 -0.191 NA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12