REMARK Name = BDB019406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.105 -1.002 -3.204 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.391 -0.487 -2.714 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.667 -0.462 -1.365 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.800 -0.821 -0.562 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.301 -0.247 -3.823 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.469 -0.456 -5.091 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.392 -1.433 -4.636 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.380 0.364 -1.829 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.847 -0.068 -1.070 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.958 0.113 -3.115 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.370 0.724 -4.095 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.252 1.465 -1.502 0.00 0.00 +0.142 C BRANCH 12 17 ATOM 13 C LIG 1 4.771 0.470 1.878 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.300 0.552 0.588 0.00 0.00 +0.047 A ATOM 15 C LIG 1 4.478 0.883 -0.486 0.00 0.00 +0.129 A ATOM 16 F LIG 1 5.022 0.961 -1.708 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.116 1.136 -0.315 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.579 1.041 0.975 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.401 0.717 2.060 0.00 0.00 +0.009 A BRANCH 13 22 ATOM 20 C LIG 1 7.531 1.874 2.826 0.00 0.00 +0.067 C ATOM 21 C LIG 1 6.835 0.703 3.426 0.00 0.00 +0.053 A ATOM 22 C LIG 1 5.637 0.134 3.006 0.00 0.00 +0.042 A ATOM 23 S LIG 1 5.224 -1.162 4.058 0.00 0.00 -0.075 S ATOM 24 C LIG 1 6.643 -0.866 4.965 0.00 0.00 +0.156 A ATOM 25 N LIG 1 7.407 0.114 4.545 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -2.233 -1.028 -6.140 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.719 -0.307 -6.573 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.059 0.045 -0.895 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -3.393 -0.553 0.405 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -2.848 -0.201 1.635 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -2.141 0.742 1.932 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -3.288 -1.214 2.598 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.003 -2.190 1.911 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -4.539 -3.272 2.589 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.346 -3.344 3.971 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.620 -2.351 4.654 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.079 -1.266 3.964 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -4.041 -1.857 0.463 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -3.267 1.578 -1.026 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -2.109 2.465 -0.565 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -4.582 2.041 -0.393 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 8