REMARK Name = BDB013613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.301 1.705 1.026 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.063 1.542 0.730 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.966 1.313 1.762 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -2.461 1.142 1.681 0.00 0.00 +0.110 C ATOM 5 C LIG 1 -2.792 0.627 3.103 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -1.696 1.163 4.033 0.00 0.00 +0.037 C ATOM 7 C LIG 1 -0.540 1.301 3.094 0.00 0.00 -0.043 A ATOM 8 C LIG 1 0.792 1.477 3.418 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.709 1.667 2.381 0.00 0.00 +0.004 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -3.002 0.216 0.647 0.00 0.00 -0.166 NA ATOM 11 S LIG 1 -3.535 0.958 -0.781 0.00 0.00 +0.065 S ATOM 12 O LIG 1 -2.474 0.856 -1.762 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -4.092 2.249 -0.427 0.00 0.00 -0.153 OA ATOM 14 C LIG 1 -4.896 -0.022 -1.360 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -5.096 -1.361 -1.027 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.275 -1.996 -1.443 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -7.225 -1.322 -2.212 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -7.013 0.006 -2.563 0.00 0.00 +0.002 A ATOM 19 O LIG 1 -4.277 -2.173 -0.295 0.00 0.00 -0.486 OA ATOM 20 C LIG 1 -2.882 -2.007 -0.564 0.00 0.00 +0.186 C ATOM 21 C LIG 1 -2.242 -3.392 -0.481 0.00 0.00 +0.053 C ATOM 22 C LIG 1 -5.857 0.657 -2.133 0.00 0.00 +0.032 A ATOM 23 C LIG 1 -2.272 -1.081 0.495 0.00 0.00 +0.154 C ENDBRANCH 4 10 BRANCH 1 24 ATOM 24 C LIG 1 2.364 1.949 -0.052 0.00 0.00 +0.060 C BRANCH 24 35 ATOM 25 C LIG 1 1.784 -1.106 -0.380 0.00 0.00 +0.046 C ATOM 26 C LIG 1 3.170 -0.540 -0.283 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.280 -1.420 -0.316 0.00 0.00 +0.116 A ATOM 28 N LIG 1 4.315 -2.787 -0.457 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 5.582 -3.177 -0.435 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 6.337 -2.077 -0.275 0.00 0.00 -0.247 N ATOM 31 C LIG 1 7.768 -2.209 -0.217 0.00 0.00 +0.175 C ATOM 32 C LIG 1 5.577 -0.941 -0.194 0.00 0.00 +0.089 A ATOM 33 C LIG 1 5.876 0.408 -0.031 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.787 1.282 0.011 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.444 0.848 -0.106 0.00 0.00 -0.034 A ENDBRANCH 24 35 BRANCH 24 36 ATOM 36 C LIG 1 1.827 2.287 -1.457 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 2.892 2.886 -2.333 0.00 0.00 +0.306 C ATOM 38 O LIG 1 3.762 3.673 -1.997 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 2.776 2.506 -3.620 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 3.504 2.974 -4.080 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 6