REMARK Name = BDB033747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.471 -2.005 1.967 0.00 0.00 +0.110 A ATOM 2 C LIG 1 -1.920 -0.980 1.214 0.00 0.00 +0.144 A ATOM 3 N LIG 1 -0.647 -1.061 0.763 0.00 0.00 -0.198 NA ATOM 4 C LIG 1 0.092 -2.140 1.063 0.00 0.00 +0.221 A ATOM 5 N LIG 1 -0.374 -3.163 1.793 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.647 -3.075 2.225 0.00 0.00 +0.136 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.670 0.172 0.889 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.233 0.818 -0.365 0.00 0.00 +0.143 C ATOM 9 C LIG 1 -3.261 1.865 -0.822 0.00 0.00 +0.183 C ATOM 10 F LIG 1 -4.179 1.281 -1.644 0.00 0.00 -0.244 F ATOM 11 C LIG 1 -4.008 2.515 0.340 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -3.154 2.516 1.600 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -2.806 1.088 2.041 0.00 0.00 +0.107 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 N LIG 1 -4.893 -2.061 2.869 0.00 0.00 -0.191 NA ATOM 15 C LIG 1 -3.815 -2.016 2.439 0.00 0.00 +0.104 C ENDBRANCH 1 15 BRANCH 4 16 ATOM 16 N LIG 1 1.407 -2.285 0.631 0.00 0.00 -0.284 N ATOM 17 H LIG 1 1.763 -3.167 0.970 0.00 0.00 +0.155 HD BRANCH 16 18 ATOM 18 C LIG 1 2.295 -1.474 -0.082 0.00 0.00 +0.034 A ATOM 19 C LIG 1 1.989 -0.180 -0.521 0.00 0.00 +0.025 A ATOM 20 C LIG 1 2.912 0.580 -1.250 0.00 0.00 +0.030 A ATOM 21 C LIG 1 4.158 0.038 -1.557 0.00 0.00 +0.105 A ATOM 22 C LIG 1 4.496 -1.244 -1.127 0.00 0.00 +0.030 A ATOM 23 C LIG 1 3.564 -1.991 -0.401 0.00 0.00 +0.025 A BRANCH 21 24 ATOM 24 S LIG 1 5.338 0.990 -2.475 0.00 0.00 +0.056 S ATOM 25 O LIG 1 6.663 0.581 -2.076 0.00 0.00 -0.153 OA ATOM 26 O LIG 1 4.915 2.371 -2.475 0.00 0.00 -0.153 OA BRANCH 24 27 ATOM 27 N LIG 1 5.071 0.434 -4.042 0.00 0.00 -0.204 NA ATOM 28 H LIG 1 4.453 -0.375 -4.084 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 4.725 1.208 -4.612 0.00 0.00 +0.144 HD ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 4 16 TORSDOF 6