REMARK Name = BDB013931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 0.451 0.493 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.278 -0.503 1.062 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.325 -0.753 2.271 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.294 -0.888 0.179 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.004 -1.937 -0.794 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.292 -2.203 -1.301 0.00 0.00 -0.026 A ATOM 7 C LIG 1 0.499 -3.318 -2.152 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.547 -4.136 -2.558 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.824 -3.854 -2.116 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.534 -1.385 -1.026 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -2.038 -2.778 -1.251 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.260 0.106 -0.907 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 2.511 1.665 1.823 0.00 0.00 +0.230 C ATOM 14 N LIG 1 1.914 0.490 1.423 0.00 0.00 -0.303 N ATOM 15 H LIG 1 2.123 -0.344 1.964 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.204 2.763 1.370 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 3.599 1.456 2.901 0.00 0.00 +0.137 C ATOM 18 C LIG 1 4.091 2.781 3.483 0.00 0.00 +0.034 C BRANCH 17 19 ATOM 19 N LIG 1 4.692 0.594 2.386 0.00 0.00 -0.306 NA ATOM 20 H LIG 1 5.349 0.420 3.146 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 5.422 1.206 1.266 0.00 0.00 +0.081 C BRANCH 21 23 ATOM 22 C LIG 1 7.324 0.899 -0.348 0.00 0.00 +0.005 C ATOM 23 C LIG 1 6.517 0.266 0.778 0.00 0.00 +0.012 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 24 ATOM 24 C LIG 1 -2.641 -0.796 0.789 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.764 -0.277 -0.113 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.665 0.964 -0.815 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -4.701 1.334 -1.712 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -4.624 2.534 -2.441 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -3.556 3.404 -2.261 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -2.551 3.089 -1.363 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -3.492 5.037 -3.218 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.824 0.518 -1.857 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -5.969 -0.639 -1.096 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -2.609 1.885 -0.654 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -4.964 -1.024 -0.208 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -5.054 -2.144 0.574 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -6.365 -2.611 0.874 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 8