REMARK Name = BDB013399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.874 1.173 0.421 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.200 0.343 0.762 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.266 0.791 1.570 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.195 2.079 2.140 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.245 2.606 3.082 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.092 2.893 1.848 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.918 2.452 0.993 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.991 0.749 -0.534 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.766 0.314 0.092 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.714 -0.334 1.330 0.00 0.00 +0.130 A ATOM 11 C LIG 1 4.530 -0.650 1.981 0.00 0.00 +0.117 A ATOM 12 N LIG 1 4.805 -1.273 3.170 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 6.123 -1.363 3.292 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.303 -0.313 1.394 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.295 0.358 0.157 0.00 0.00 -0.034 A ATOM 16 N LIG 1 6.666 -0.815 2.189 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.096 -0.777 2.031 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.524 0.654 -0.473 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 7.016 1.136 -1.754 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.992 0.566 -0.452 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 1.567 -0.178 -1.696 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 1.656 -1.662 -1.438 0.00 0.00 +0.306 C ATOM 23 O LIG 1 2.707 -2.257 -1.247 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.480 -2.317 -1.501 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -0.330 -1.774 -1.663 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.459 -0.130 1.765 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -3.320 -0.344 0.556 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -2.923 -1.712 -0.376 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -1.937 -1.329 -1.372 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.626 -2.781 0.555 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.416 -2.160 -1.206 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.071 -1.254 -2.033 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -6.197 -1.654 -2.757 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -6.692 -2.951 -2.620 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.052 -3.854 -1.773 0.00 0.00 +0.002 A ATOM 36 O LIG 1 -4.654 0.033 -2.205 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -4.905 0.807 -1.022 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -5.343 2.190 -1.501 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -4.911 -3.464 -1.069 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -3.623 0.916 -0.190 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8