REMARK Name = BDB019408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.266 2.248 -0.546 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.597 1.941 0.611 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.921 1.564 0.617 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.479 1.266 1.681 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.117 2.175 1.862 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.147 3.235 1.488 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.538 2.863 0.065 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.608 -0.178 -0.700 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.173 -0.203 0.212 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.687 1.018 -1.370 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.176 1.142 -2.491 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.009 -1.429 -1.297 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.782 -2.680 0.416 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.746 -1.757 -0.636 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.527 -1.361 -1.192 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.320 -1.885 -0.710 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.354 -2.800 0.350 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.575 -3.196 0.905 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.043 -0.840 1.814 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.056 -2.311 1.596 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.062 -3.078 1.001 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.540 -4.731 0.992 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.005 -4.298 1.762 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.167 -3.023 2.028 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.567 4.539 1.496 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.355 4.465 1.196 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.721 1.506 -0.712 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 -3.632 2.755 -0.954 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -2.790 4.034 -1.114 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.643 2.988 0.186 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.424 2.556 -2.266 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.531 0.283 -0.594 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -4.058 0.217 0.271 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.140 -0.903 -1.176 0.00 0.00 +0.246 C ATOM 35 O LIG 1 -2.185 -0.994 -1.938 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.913 -2.113 -0.807 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -3.339 -3.361 -1.023 0.00 0.00 +0.123 A ATOM 38 N LIG 1 -3.942 -4.537 -0.715 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 -5.182 -4.462 -0.187 0.00 0.00 +0.111 A ATOM 40 C LIG 1 -5.847 -3.269 0.048 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -5.202 -2.074 -0.270 0.00 0.00 +0.016 A ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9