REMARK Name = BDB031939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.710 -0.273 0.799 0.00 0.00 +0.154 A ATOM 2 C LIG 1 0.438 0.490 1.189 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.380 -0.446 1.590 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.659 -0.105 2.045 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.022 1.255 2.083 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.066 2.211 1.697 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.765 -1.655 1.427 0.00 0.00 -0.275 N ATOM 8 H LIG 1 1.150 -2.573 1.611 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.785 1.853 1.247 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.492 -1.580 0.977 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.394 1.666 2.567 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.659 1.279 1.828 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.730 0.470 0.564 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.856 -0.361 0.651 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.227 -1.242 -0.342 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.429 -1.292 -1.489 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.297 -0.465 -1.615 0.00 0.00 +0.120 A ATOM 18 N LIG 1 7.511 -0.134 1.863 0.00 0.00 -0.284 N ATOM 19 H LIG 1 8.358 -0.588 2.168 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.953 0.422 -0.584 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.872 0.837 2.614 0.00 0.00 +0.228 C ATOM 22 O LIG 1 7.203 1.269 3.705 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 5.203 2.710 1.824 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.454 -0.427 -2.693 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.698 -1.357 -3.740 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -1.839 0.324 0.357 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.859 1.332 0.266 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.092 0.614 -0.474 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -2.965 -0.226 -0.303 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -2.974 -1.516 -0.717 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.091 -2.001 -1.296 0.00 0.00 +0.140 A ATOM 32 C LIG 1 -5.236 -1.251 -1.454 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -5.242 0.084 -1.058 0.00 0.00 +0.077 A BRANCH 32 34 ATOM 34 S LIG 1 -6.656 -2.000 -2.173 0.00 0.00 -0.002 S ATOM 35 O LIG 1 -6.185 -2.821 -3.272 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 -7.632 -0.951 -2.407 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 -7.292 -3.081 -0.909 0.00 0.00 +0.168 C ATOM 38 C LIG 1 -7.718 -2.352 0.350 0.00 0.00 +0.028 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 28 39 ATOM 39 O LIG 1 -3.946 1.908 -0.036 0.00 0.00 -0.489 OA BRANCH 39 41 ATOM 40 C LIG 1 -6.005 2.800 0.887 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -5.003 2.842 -0.254 0.00 0.00 +0.226 C ENDBRANCH 39 41 ENDBRANCH 28 39 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8