REMARK Name = BDB014002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.154 1.153 -1.647 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.998 0.205 -2.040 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.544 0.259 -3.188 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.492 -0.685 -1.080 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.857 -0.644 0.305 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.988 0.583 0.987 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.400 0.596 2.329 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.672 -0.594 3.000 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.531 -1.807 2.337 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.650 1.884 0.311 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.125 -1.831 1.002 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -1.687 2.287 -0.729 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.562 0.929 -1.026 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.287 0.405 -1.097 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.127 -0.528 -0.740 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.854 2.035 -1.471 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.562 -0.006 -0.310 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -7.002 0.477 -0.465 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -5.295 0.968 1.937 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.159 -0.222 1.103 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -4.181 -0.513 1.132 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.429 -1.744 -1.549 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.729 -1.868 -0.758 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.698 -0.812 -0.755 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.848 -0.938 0.059 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.808 0.092 0.109 0.00 0.00 +0.020 A ATOM 27 C LIG 1 4.681 1.262 -0.650 0.00 0.00 +0.018 A ATOM 28 C LIG 1 3.565 1.379 -1.478 0.00 0.00 +0.012 A ATOM 29 C LIG 1 4.042 -2.097 0.814 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.130 -3.149 0.764 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.600 0.364 -1.531 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.982 -3.051 -0.022 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 5.683 2.324 -0.592 0.00 0.00 +0.135 A ATOM 34 O LIG 1 6.725 2.132 0.274 0.00 0.00 -0.463 OA ATOM 35 C LIG 1 7.537 3.216 0.183 0.00 0.00 +0.196 A ATOM 36 C LIG 1 7.039 4.113 -0.730 0.00 0.00 +0.042 A ATOM 37 C LIG 1 5.844 3.540 -1.230 0.00 0.00 +0.050 A ENDBRANCH 27 33 BRANCH 32 38 ATOM 38 O LIG 1 1.054 -4.056 -0.140 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 1.311 -5.280 0.538 0.00 0.00 +0.277 C ENDBRANCH 32 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7