REMARK Name = BDB029918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.321 0.388 1.168 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.350 -0.339 0.434 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.050 1.076 1.143 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.322 1.529 2.020 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -1.996 0.488 0.321 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -1.675 -0.348 -0.522 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.416 0.891 0.496 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -3.827 1.786 1.482 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -2.933 2.321 2.329 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.173 2.130 1.603 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -5.682 3.239 2.820 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.126 1.585 0.741 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -5.738 0.682 -0.257 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.378 0.344 -0.369 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -6.697 0.092 -1.178 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -6.322 -0.704 -2.237 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -7.438 -1.053 -2.835 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -8.522 -0.517 -2.207 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -9.896 -0.699 -2.598 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -8.071 0.218 -1.145 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.717 -0.296 2.670 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.053 0.506 3.679 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.464 -1.716 2.570 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 2.480 -0.013 2.802 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 4.703 -1.115 -0.845 0.00 0.00 +0.074 C ATOM 26 C LIG 1 3.736 0.074 -0.867 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.467 0.647 0.528 0.00 0.00 +0.007 C ATOM 28 C LIG 1 3.383 -0.427 1.630 0.00 0.00 +0.012 C ATOM 29 C LIG 1 3.109 -1.819 1.057 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.184 -2.252 0.052 0.00 0.00 +0.022 C BRANCH 25 35 ATOM 31 C LIG 1 9.084 0.974 -1.392 0.00 0.00 +0.129 C ATOM 32 N LIG 1 8.039 0.325 -0.639 0.00 0.00 -0.302 N ATOM 33 H LIG 1 8.338 -0.342 0.057 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 6.874 -0.026 -1.277 0.00 0.00 +0.300 C ATOM 35 N LIG 1 6.041 -0.707 -0.424 0.00 0.00 -0.297 N ATOM 36 H LIG 1 6.167 -0.464 0.547 0.00 0.00 +0.151 HD ATOM 37 O LIG 1 6.617 0.233 -2.443 0.00 0.00 -0.253 OA ENDBRANCH 25 35 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7