REMARK Name = BDB021800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.356 1.333 2.022 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.833 0.768 1.041 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.101 0.604 -0.150 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -4.115 0.261 0.990 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -4.506 0.180 0.063 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -5.030 0.135 2.054 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -6.357 -0.177 1.722 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.340 -0.338 2.716 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.970 -0.198 4.058 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.652 0.102 4.382 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -5.311 0.225 5.671 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.682 0.267 3.397 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.754 -0.690 2.332 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.880 -2.001 1.985 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.657 -0.476 3.328 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.202 0.024 1.262 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -0.732 1.170 -0.168 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.311 0.195 0.406 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.365 -0.199 -0.628 0.00 0.00 +0.086 C ATOM 20 N LIG 1 2.059 0.972 -1.180 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 1.168 2.086 -1.531 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -0.317 1.727 -1.536 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 2.945 0.615 -2.302 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 4.064 -0.334 -1.927 0.00 0.00 -0.032 A ATOM 25 C LIG 1 4.967 0.001 -0.898 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.033 -0.833 -0.520 0.00 0.00 +0.030 A ATOM 27 C LIG 1 6.165 -2.031 -1.237 0.00 0.00 +0.023 A ATOM 28 C LIG 1 5.284 -2.385 -2.266 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.237 -1.538 -2.612 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 6.900 -0.490 0.491 0.00 0.00 -0.330 N ATOM 31 C LIG 1 6.701 0.648 1.386 0.00 0.00 +0.105 C ATOM 32 C LIG 1 7.702 0.408 2.514 0.00 0.00 +0.020 C ATOM 33 C LIG 1 8.830 -0.336 1.822 0.00 0.00 +0.020 C ATOM 34 C LIG 1 8.091 -1.253 0.851 0.00 0.00 +0.105 C ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 35 ATOM 35 C LIG 1 -2.404 -0.491 -1.082 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 C LIG 1 -3.499 -0.190 -2.084 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -3.812 1.115 -2.490 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.828 1.348 -3.420 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.536 0.279 -3.964 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.228 -1.024 -3.582 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.213 -1.258 -2.652 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 3 35 TORSDOF 8