REMARK Name = BDB014643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.589 -1.417 -0.006 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.525 -1.339 -1.105 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.209 -0.178 -1.114 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.052 0.520 -0.382 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.318 -2.270 -1.880 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.372 -0.007 -1.963 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -2.592 -0.777 -1.438 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -3.052 -0.178 -0.216 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.984 -0.470 -0.138 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.746 -0.756 -2.464 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -4.996 -1.309 -1.889 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.143 -0.935 -2.745 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.449 -1.579 -2.329 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.462 -2.739 -1.536 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -8.683 -3.330 -1.185 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.884 -2.789 -1.645 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.875 -1.653 -2.451 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.168 -3.303 -1.011 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -8.664 -1.052 -2.794 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -4.943 -2.779 -1.774 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 2.281 -0.217 0.304 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 3.047 1.750 -0.786 0.00 0.00 +0.147 A ATOM 23 C LIG 1 3.012 0.352 -0.702 0.00 0.00 +0.147 A ATOM 24 C LIG 1 3.786 -0.396 -1.593 0.00 0.00 +0.047 A ATOM 25 C LIG 1 4.560 0.242 -2.567 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.577 1.632 -2.655 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.819 2.390 -1.766 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 2.042 2.739 0.289 0.00 0.00 +0.064 S ATOM 29 O LIG 1 0.704 2.179 0.277 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 2.248 4.134 -0.051 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 2.722 2.504 1.847 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 1.837 3.018 2.921 0.00 0.00 +0.131 C BRANCH 31 33 ATOM 33 C LIG 1 4.137 2.946 2.021 0.00 0.00 +0.114 C BRANCH 33 37 ATOM 34 C LIG 1 6.376 -0.159 5.021 0.00 0.00 +0.104 C ATOM 35 N LIG 1 6.165 0.983 4.149 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 4.854 0.954 3.488 0.00 0.00 +0.089 C ATOM 37 C LIG 1 5.051 1.732 2.180 0.00 0.00 +0.020 C ATOM 38 C LIG 1 6.531 2.122 2.189 0.00 0.00 +0.021 C ATOM 39 C LIG 1 7.161 1.076 3.089 0.00 0.00 +0.084 C ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12