REMARK Name = BDB023811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.931 -0.250 2.141 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.697 -1.083 1.370 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.672 -0.314 0.758 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.654 -0.975 -0.080 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.452 -2.342 -0.118 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.249 -3.262 -0.882 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.917 -4.612 -0.268 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.478 -4.458 0.219 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.400 -2.992 0.530 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.557 -0.391 -0.669 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.465 1.037 1.142 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.494 -2.423 1.267 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.381 1.042 2.004 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.176 2.240 0.757 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.759 3.075 1.712 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.679 2.786 3.020 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.441 4.217 1.314 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -6.005 5.020 2.231 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.555 4.557 -0.035 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -4.974 3.739 -1.012 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -4.287 2.580 -0.601 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -5.020 4.016 -2.478 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -4.416 3.317 -3.284 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -5.754 5.082 -2.903 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -5.774 5.296 -3.890 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.222 5.696 -2.244 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.241 5.703 -0.358 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.552 6.100 0.481 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.841 -0.675 2.999 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.584 -1.633 1.278 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.273 -2.140 1.046 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.489 -0.675 2.274 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.374 0.112 2.604 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.038 -1.650 -0.189 0.00 0.00 +0.124 A ATOM 35 N LIG 1 3.883 -2.542 -1.192 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 2.665 -3.096 -1.381 0.00 0.00 +0.134 A ATOM 37 C LIG 1 1.560 -2.821 -0.598 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.063 -3.595 -0.952 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 1.706 -1.918 0.455 0.00 0.00 +0.057 A ATOM 40 C LIG 1 2.967 -1.347 0.657 0.00 0.00 +0.068 A BRANCH 34 45 ATOM 41 C LIG 1 6.761 1.983 -2.255 0.00 0.00 +0.105 C ATOM 42 N LIG 1 5.649 1.089 -1.971 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 5.949 -0.336 -2.261 0.00 0.00 +0.106 C ATOM 44 C LIG 1 6.308 -1.250 -1.043 0.00 0.00 +0.089 C ATOM 45 N LIG 1 5.290 -1.104 0.012 0.00 0.00 -0.307 N ATOM 46 C LIG 1 5.486 0.273 0.488 0.00 0.00 +0.089 C ATOM 47 C LIG 1 7.010 0.287 0.707 0.00 0.00 +0.025 C ATOM 48 C LIG 1 7.556 -0.729 -0.309 0.00 0.00 +0.025 C ATOM 49 C LIG 1 5.060 1.283 -0.625 0.00 0.00 +0.106 C ENDBRANCH 34 45 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7