REMARK Name = BDB033202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.224 -0.228 2.420 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.060 0.982 3.173 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.016 1.418 2.122 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.440 1.133 2.521 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.430 1.923 1.648 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.891 2.156 0.313 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.696 3.018 0.343 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.167 2.842 1.600 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.682 0.344 1.223 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.707 -1.989 1.554 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.311 -1.112 2.564 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.940 -1.095 3.767 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.951 -1.953 3.951 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.406 -2.835 3.056 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.756 -2.836 1.875 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -2.034 -2.004 0.357 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -3.525 -1.780 -1.546 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -2.671 -2.541 -0.734 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -2.393 -3.872 -1.068 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.002 -4.449 -2.183 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.860 -3.687 -2.972 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.433 -4.242 -4.047 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.119 -2.354 -2.675 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -4.945 0.133 -0.840 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -3.716 -0.337 -1.323 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -2.774 0.384 -1.644 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -5.132 2.240 -2.181 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.169 1.597 -0.791 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.224 2.306 0.182 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.035 -0.754 -0.362 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.237 -0.721 -1.309 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.459 -0.437 1.076 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.867 2.663 -0.668 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.104 1.768 -0.938 0.00 0.00 +0.132 C ATOM 35 O LIG 1 3.680 0.440 -1.294 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.394 -0.182 -2.368 0.00 0.00 +0.180 C ATOM 37 C LIG 1 5.906 0.036 -2.229 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.232 1.535 -2.277 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.005 2.408 -2.000 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.345 -0.487 -0.892 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.532 -0.509 -0.269 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 7.010 -2.030 -0.916 0.00 0.00 +0.097 S ATOM 43 O LIG 1 5.909 -2.954 -1.033 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.111 -2.028 -1.849 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 7.618 -2.086 0.649 0.00 0.00 -0.173 NA ATOM 46 C LIG 1 8.742 -1.181 0.940 0.00 0.00 +0.132 C ATOM 47 C LIG 1 6.648 -2.198 1.748 0.00 0.00 +0.132 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11