REMARK Name = BDB013883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.470 -1.643 1.941 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.868 -1.899 1.211 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.516 -2.911 1.502 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.282 -1.003 0.215 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.663 0.264 -0.036 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.211 1.081 1.018 0.00 0.00 -0.026 A ATOM 7 C LIG 1 0.418 2.305 0.734 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.589 2.728 -0.582 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.132 1.933 -1.625 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.451 0.704 2.454 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.489 0.713 -1.354 0.00 0.00 +0.024 A ATOM 12 C LIG 1 0.419 -0.458 2.908 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 2.880 -1.821 1.359 0.00 0.00 +0.231 C ATOM 14 N LIG 1 1.581 -1.554 0.989 0.00 0.00 -0.303 N ATOM 15 H LIG 1 1.414 -1.101 0.100 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.198 -2.176 2.492 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 3.918 -1.595 0.237 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 3.890 -4.007 -0.568 0.00 0.00 +0.006 C ATOM 19 C LIG 1 4.734 -2.877 0.008 0.00 0.00 +0.025 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 N LIG 1 4.849 -0.518 0.650 0.00 0.00 -0.303 NA ATOM 21 H LIG 1 5.180 -0.751 1.591 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 4.197 0.788 0.573 0.00 0.00 +0.054 C ATOM 23 C LIG 1 5.229 1.877 0.953 0.00 0.00 +0.019 C ATOM 24 C LIG 1 4.685 2.687 -0.245 0.00 0.00 +0.003 C ATOM 25 C LIG 1 4.282 1.334 -0.872 0.00 0.00 +0.019 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 26 ATOM 26 C LIG 1 -2.448 -1.402 -0.602 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -3.572 -0.371 -0.684 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.011 0.182 -1.933 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -5.022 1.178 -1.916 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -5.470 1.771 -3.109 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.942 1.383 -4.335 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -3.970 0.398 -4.392 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -5.559 2.192 -5.927 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.593 1.577 -0.704 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.204 0.997 0.499 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -3.516 -0.194 -3.209 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -4.213 0.018 0.519 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -3.797 -0.617 1.660 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -4.567 -0.438 2.841 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8