REMARK Name = BDB004719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.693 -1.028 0.115 0.00 0.00 -0.320 N ATOM 2 H LIG 1 -0.214 -1.628 0.780 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.250 -0.121 -0.406 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.442 -0.620 -0.976 0.00 0.00 +0.041 A ATOM 5 C LIG 1 2.361 0.332 -1.461 0.00 0.00 +0.088 A ATOM 6 C LIG 1 3.565 -0.146 -2.019 0.00 0.00 +0.063 A ATOM 7 C LIG 1 3.838 -1.526 -2.101 0.00 0.00 +0.015 A ATOM 8 C LIG 1 2.921 -2.455 -1.638 0.00 0.00 +0.002 A ATOM 9 N LIG 1 2.075 1.651 -1.390 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.901 2.011 -0.862 0.00 0.00 +0.223 A ATOM 11 C LIG 1 1.732 -2.005 -1.082 0.00 0.00 +0.013 A ATOM 12 N LIG 1 -0.023 1.187 -0.371 0.00 0.00 -0.220 NA BRANCH 6 13 ATOM 13 C LIG 1 4.633 0.752 -2.561 0.00 0.00 +0.244 C ATOM 14 O LIG 1 5.666 0.301 -3.045 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 4.441 2.100 -2.508 0.00 0.00 -0.325 N ATOM 16 H LIG 1 5.147 2.713 -2.888 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.582 2.490 -2.130 0.00 0.00 +0.145 HD ENDBRANCH 6 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.963 -0.539 0.696 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -1.743 0.183 2.022 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -1.840 1.578 2.152 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -1.611 2.208 3.382 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 -1.743 3.931 3.437 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -1.286 1.446 4.507 0.00 0.00 +0.059 A ATOM 24 CL LIG 1 -0.994 2.152 6.056 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -1.187 0.058 4.395 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -1.411 -0.567 3.165 0.00 0.00 +0.007 A ENDBRANCH 18 19 BRANCH 18 27 ATOM 27 C LIG 1 -2.893 0.147 -0.358 0.00 0.00 +0.107 C BRANCH 27 29 ATOM 28 C LIG 1 -3.873 -1.785 -1.484 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -3.056 -0.590 -1.629 0.00 0.00 -0.317 NA ATOM 30 H LIG 1 -2.117 -0.864 -1.933 0.00 0.00 +0.122 HD ENDBRANCH 27 29 ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 6