REMARK Name = BDB033178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.872 -0.205 1.650 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.949 0.623 2.400 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.881 0.239 1.351 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.770 1.205 0.168 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.176 0.621 -0.883 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.507 0.333 -0.316 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.407 -0.601 0.820 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.503 -0.049 1.924 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.782 -1.002 1.135 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.975 -1.427 1.444 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.013 -0.806 2.237 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.126 -0.781 3.584 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.187 -1.401 4.122 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.131 -2.078 3.457 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.994 -2.072 2.119 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.980 -1.515 0.078 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.607 0.821 -0.472 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.867 -0.357 -0.661 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.983 -0.441 -1.747 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.778 0.660 -2.579 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.460 1.844 -2.327 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.246 2.906 -3.116 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.368 1.939 -1.281 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.831 0.306 0.531 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -6.603 0.981 0.596 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.285 1.717 1.527 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -8.650 0.406 1.734 0.00 0.00 +0.132 C BRANCH 24 29 ATOM 28 C LIG 1 -7.925 -1.085 -1.595 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.574 -0.027 -0.706 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -8.956 1.220 -1.504 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 2.395 -0.199 -1.372 0.00 0.00 +0.116 C BRANCH 31 32 ATOM 32 C LIG 1 3.899 -0.230 -1.013 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.589 -0.893 -2.090 0.00 0.00 -0.374 OA ATOM 34 C LIG 1 5.886 -0.375 -2.416 0.00 0.00 +0.180 C ATOM 35 C LIG 1 6.691 0.021 -1.172 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.949 1.114 -0.390 0.00 0.00 +0.025 C ATOM 37 C LIG 1 4.455 1.165 -0.717 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 38 N LIG 1 6.838 -1.164 -0.278 0.00 0.00 -0.183 NA ATOM 39 H LIG 1 6.055 -1.817 -0.369 0.00 0.00 +0.148 HD BRANCH 38 40 ATOM 40 S LIG 1 8.280 -2.039 -0.397 0.00 0.00 +0.078 S ATOM 41 O LIG 1 8.155 -3.150 0.521 0.00 0.00 -0.152 OA ATOM 42 O LIG 1 8.570 -2.244 -1.799 0.00 0.00 -0.152 OA BRANCH 40 43 ATOM 43 C LIG 1 9.592 -1.062 0.238 0.00 0.00 +0.215 A ATOM 44 N LIG 1 10.156 -0.027 -0.420 0.00 0.00 -0.151 NA ATOM 45 N LIG 1 11.106 0.410 0.426 0.00 0.00 -0.273 N ATOM 46 C LIG 1 11.985 1.481 0.018 0.00 0.00 +0.172 C ATOM 47 C LIG 1 11.117 -0.250 1.622 0.00 0.00 +0.110 A ATOM 48 C LIG 1 10.146 -1.219 1.531 0.00 0.00 +0.070 A ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 10