REMARK Name = BDB007174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.439 -0.596 0.351 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -3.810 -1.939 0.220 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -2.816 -2.884 -0.050 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.467 -2.498 -0.154 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.413 -3.509 -0.505 0.00 0.00 +0.132 C ATOM 6 C LIG 1 1.001 -3.169 -0.067 0.00 0.00 +0.225 C ATOM 7 N LIG 1 1.261 -1.847 0.298 0.00 0.00 -0.260 N ATOM 8 C LIG 1 0.354 -0.740 -0.112 0.00 0.00 +0.142 C ATOM 9 O LIG 1 1.824 -4.088 -0.015 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -1.105 -1.154 0.006 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -2.102 -0.205 0.263 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 0.747 -0.188 -1.505 0.00 0.00 -0.018 A ATOM 13 C LIG 1 1.627 0.914 -1.681 0.00 0.00 -0.024 A ATOM 14 C LIG 1 2.013 1.292 -2.989 0.00 0.00 +0.025 A ATOM 15 C LIG 1 1.523 0.627 -4.108 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.009 1.122 -5.680 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.641 -0.427 -3.955 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.263 -0.828 -2.671 0.00 0.00 +0.007 A BRANCH 13 19 ATOM 19 C LIG 1 2.195 1.751 -0.554 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 N LIG 1 1.750 3.127 -0.640 0.00 0.00 -0.311 N ATOM 21 H LIG 1 2.247 3.754 -1.257 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 0.551 3.529 -0.105 0.00 0.00 +0.210 C ATOM 23 O LIG 1 -0.198 2.787 0.521 0.00 0.00 -0.276 OA ATOM 24 C LIG 1 0.218 4.972 -0.371 0.00 0.00 +0.109 C ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 7 25 ATOM 25 C LIG 1 2.512 -1.494 0.894 0.00 0.00 +0.037 A ATOM 26 C LIG 1 2.552 -0.619 1.981 0.00 0.00 +0.025 A ATOM 27 C LIG 1 3.774 -0.241 2.558 0.00 0.00 +0.025 A ATOM 28 C LIG 1 5.005 -0.717 2.083 0.00 0.00 +0.029 A ATOM 29 C LIG 1 4.938 -1.633 1.022 0.00 0.00 +0.025 A ATOM 30 C LIG 1 3.720 -2.014 0.436 0.00 0.00 +0.025 A BRANCH 28 31 ATOM 31 N LIG 1 6.215 -0.328 2.672 0.00 0.00 -0.336 N ATOM 32 C LIG 1 7.467 -0.867 2.144 0.00 0.00 +0.129 C ATOM 33 C LIG 1 6.293 1.029 3.217 0.00 0.00 +0.129 C ENDBRANCH 28 31 ENDBRANCH 7 25 BRANCH 2 34 ATOM 34 O LIG 1 -5.144 -2.218 0.346 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -5.527 -3.585 0.386 0.00 0.00 +0.277 C ENDBRANCH 2 34 BRANCH 1 36 ATOM 36 O LIG 1 -4.384 0.355 0.641 0.00 0.00 -0.485 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.764 1.101 -0.527 0.00 0.00 +0.170 C ATOM 38 C LIG 1 -4.476 2.577 -0.258 0.00 0.00 +0.052 C BRANCH 37 40 ATOM 39 C LIG 1 -7.191 1.167 0.324 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -6.249 0.849 -0.830 0.00 0.00 +0.041 C ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9