REMARK Name = BDB022196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.352 -0.957 2.305 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.562 -0.743 1.114 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.562 -0.227 0.272 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -2.773 -0.953 0.487 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -2.919 -0.425 -0.359 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.743 0.093 0.897 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.644 -1.153 0.996 0.00 0.00 +0.038 C ATOM 8 C LIG 1 3.136 -0.822 0.887 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.428 0.420 1.587 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 2.774 1.593 1.006 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.486 1.262 0.240 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.835 0.622 1.945 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 5.814 0.743 0.803 0.00 0.00 -0.015 A ATOM 14 C LIG 1 6.390 -0.386 0.227 0.00 0.00 +0.115 A ATOM 15 N LIG 1 7.274 -0.354 -0.798 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 7.610 0.864 -1.270 0.00 0.00 +0.111 A ATOM 17 C LIG 1 7.105 2.050 -0.765 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.196 1.985 0.287 0.00 0.00 +0.008 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 19 ATOM 19 C LIG 1 -3.917 -1.583 1.018 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -5.105 -1.478 0.284 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -6.293 -2.083 0.732 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -6.272 -2.818 1.924 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -5.090 -2.934 2.655 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.919 -2.322 2.202 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -7.557 -1.970 -0.082 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -7.682 -0.762 -0.701 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -8.692 -2.128 0.654 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.619 -2.903 -1.071 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 4 19 BRANCH 3 29 ATOM 29 C LIG 1 -0.607 -0.403 -1.185 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -1.282 0.720 -1.948 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -1.453 0.573 -3.337 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -2.072 1.573 -4.090 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -2.521 2.725 -3.460 0.00 0.00 +0.123 A ATOM 34 F LIG 1 -3.114 3.684 -4.182 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -2.362 2.897 -2.091 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -1.743 1.898 -1.337 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 7