REMARK Name = BDB054931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.341 -1.650 -2.057 0.00 0.00 -0.268 N ATOM 2 C LIG 1 -0.831 -1.849 -1.236 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.808 -2.749 -1.720 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -3.010 -2.960 -1.026 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.260 -2.308 0.176 0.00 0.00 +0.036 A ATOM 6 N LIG 1 -4.483 -2.501 0.854 0.00 0.00 -0.298 N ATOM 7 H LIG 1 -5.040 -3.250 0.451 0.00 0.00 +0.154 HD ATOM 8 C LIG 1 -5.346 -1.466 1.313 0.00 0.00 +0.147 A ATOM 9 N LIG 1 -5.033 -0.177 1.050 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -5.867 0.803 1.424 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -6.995 0.552 2.105 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -7.276 -0.733 2.404 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -5.598 2.130 1.068 0.00 0.00 -0.290 N ATOM 14 C LIG 1 -4.334 2.408 0.317 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -4.419 1.870 -1.129 0.00 0.00 +0.184 C ATOM 16 O LIG 1 -5.566 2.430 -1.813 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 -6.790 2.160 -1.109 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -3.052 2.071 1.103 0.00 0.00 +0.184 C ATOM 19 O LIG 1 -1.915 2.035 0.237 0.00 0.00 -0.375 OA ATOM 20 C LIG 1 -0.667 1.943 0.924 0.00 0.00 +0.201 C ATOM 21 C LIG 1 -0.372 0.568 1.535 0.00 0.00 +0.257 C ATOM 22 O LIG 1 -0.088 -0.412 0.531 0.00 0.00 -0.488 OA ATOM 23 C LIG 1 -6.753 2.701 0.336 0.00 0.00 +0.136 C ATOM 24 C LIG 1 -6.489 -1.791 2.024 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -6.948 -3.404 2.395 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 -2.276 -1.454 0.683 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -1.607 -3.438 -3.040 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -0.147 -3.778 -3.204 0.00 0.00 +0.101 C ATOM 29 C LIG 1 -1.078 -1.196 -0.002 0.00 0.00 +0.144 A ATOM 30 C LIG 1 0.682 -2.527 -3.090 0.00 0.00 +0.220 C ATOM 31 O LIG 1 1.645 -2.361 -3.839 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 32 ATOM 32 C LIG 1 1.208 -0.485 -1.885 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 C LIG 1 2.450 -0.803 -1.050 0.00 0.00 +0.038 C BRANCH 33 34 ATOM 34 C LIG 1 3.176 0.474 -0.646 0.00 0.00 +0.105 C BRANCH 34 36 ATOM 35 C LIG 1 5.597 0.034 -0.395 0.00 0.00 +0.213 C ATOM 36 N LIG 1 4.343 0.184 0.163 0.00 0.00 -0.315 N ATOM 37 H LIG 1 4.199 -0.108 1.121 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 5.830 0.202 -1.585 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 6.642 -0.392 0.623 0.00 0.00 +0.096 C BRANCH 39 40 ATOM 40 C LIG 1 8.086 -0.287 0.125 0.00 0.00 +0.012 C BRANCH 40 42 ATOM 41 C LIG 1 8.953 1.460 1.773 0.00 0.00 +0.007 C ATOM 42 C LIG 1 8.773 1.084 0.301 0.00 0.00 -0.017 C ATOM 43 C LIG 1 8.072 2.213 -0.452 0.00 0.00 +0.007 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 7