REMARK Name = BDB005491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.699 0.449 0.264 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.377 0.728 0.098 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -0.936 0.139 0.434 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -1.834 1.215 -0.113 0.00 0.00 -0.248 N ATOM 5 C LIG 1 -1.097 2.277 -0.717 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.508 3.300 -1.242 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.287 1.913 -0.548 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.510 2.416 -0.824 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 2.369 1.493 -0.386 0.00 0.00 +0.149 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 3.779 1.542 -0.492 0.00 0.00 +0.098 A ATOM 11 C LIG 1 4.536 0.646 -1.409 0.00 0.00 +0.265 A ATOM 12 O LIG 1 3.990 -0.196 -2.115 0.00 0.00 -0.267 OA ATOM 13 N LIG 1 5.897 0.807 -1.416 0.00 0.00 -0.275 N ATOM 14 H LIG 1 6.428 0.221 -2.041 0.00 0.00 +0.173 HD ATOM 15 C LIG 1 6.581 1.797 -0.768 0.00 0.00 +0.327 A ATOM 16 O LIG 1 7.794 1.937 -0.876 0.00 0.00 -0.247 OA ATOM 17 N LIG 1 5.820 2.627 0.008 0.00 0.00 -0.314 N ATOM 18 H LIG 1 6.318 3.378 0.474 0.00 0.00 +0.170 HD ATOM 19 C LIG 1 4.461 2.512 0.134 0.00 0.00 +0.104 A ENDBRANCH 9 10 BRANCH 4 20 ATOM 20 C LIG 1 -3.230 1.165 -0.020 0.00 0.00 +0.104 A ATOM 21 C LIG 1 -3.904 0.253 1.008 0.00 0.00 +0.273 A ATOM 22 O LIG 1 -3.248 -0.321 1.878 0.00 0.00 -0.266 OA ATOM 23 N LIG 1 -5.296 0.139 0.934 0.00 0.00 -0.315 N ATOM 24 C LIG 1 -5.983 -0.733 1.875 0.00 0.00 +0.152 C ATOM 25 C LIG 1 -6.056 0.926 0.090 0.00 0.00 +0.108 A ATOM 26 C LIG 1 -5.480 1.796 -0.745 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 -6.429 2.782 -1.788 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -4.045 1.897 -0.806 0.00 0.00 +0.050 A ENDBRANCH 4 20 BRANCH 3 29 ATOM 29 C LIG 1 -1.137 -1.213 -0.235 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -1.316 -2.362 0.555 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -1.485 -3.617 -0.035 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -1.472 -3.738 -1.422 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -1.678 -5.284 -2.147 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -1.293 -2.615 -2.224 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -1.127 -1.359 -1.634 0.00 0.00 +0.007 A ENDBRANCH 3 29 BRANCH 1 37 ATOM 36 C LIG 1 2.674 -1.853 0.236 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.197 -0.665 1.067 0.00 0.00 +0.083 C ATOM 38 C LIG 1 3.223 -0.265 2.129 0.00 0.00 +0.030 C ENDBRANCH 1 37 TORSDOF 4