REMARK Name = BDB010760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.446 0.830 0.437 0.00 0.00 -0.315 N ATOM 2 C LIG 1 1.416 -0.154 0.442 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.386 0.338 1.308 0.00 0.00 +0.183 A ATOM 4 N LIG 1 3.499 -0.323 1.659 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 3.595 -1.529 1.092 0.00 0.00 +0.220 A ATOM 6 N LIG 1 2.724 -2.089 0.225 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 2.088 1.590 1.747 0.00 0.00 -0.202 NA ATOM 8 C LIG 1 1.619 -1.401 -0.140 0.00 0.00 +0.102 A ATOM 9 C LIG 1 0.943 1.881 1.179 0.00 0.00 +0.176 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.781 -2.339 1.438 0.00 0.00 +0.287 A ATOM 11 O LIG 1 5.664 -1.764 2.296 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 6.637 -2.701 2.442 0.00 0.00 +0.436 A ATOM 13 O LIG 1 7.635 -2.596 3.132 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 6.269 -3.764 1.665 0.00 0.00 -0.208 N ATOM 15 H LIG 1 6.791 -4.623 1.560 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 5.091 -3.534 1.028 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 0.780 -2.036 -1.140 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.667 -1.531 -2.443 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.142 -2.181 -3.371 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.311 -1.562 -4.962 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.813 -3.327 -2.977 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.720 -3.859 -1.736 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.087 -3.214 -0.858 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.860 0.793 -0.202 0.00 0.00 +0.128 C BRANCH 24 29 ATOM 25 C LIG 1 -5.328 -1.894 1.650 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.495 -1.225 0.555 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -3.048 -1.750 0.547 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -2.105 -0.849 1.340 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -2.043 0.582 0.767 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.355 0.975 0.055 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -4.564 0.306 0.698 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 S LIG 1 0.147 3.415 1.355 0.00 0.00 -0.052 S BRANCH 32 33 ATOM 33 C LIG 1 0.850 4.236 -0.067 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -0.002 4.745 -1.054 0.00 0.00 +0.015 A ATOM 35 C LIG 1 0.523 5.391 -2.175 0.00 0.00 +0.001 A ATOM 36 C LIG 1 1.902 5.541 -2.312 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.757 5.051 -1.326 0.00 0.00 +0.001 A ATOM 38 C LIG 1 2.233 4.405 -0.204 0.00 0.00 +0.015 A ENDBRANCH 32 33 ENDBRANCH 9 32 TORSDOF 6