REMARK Name = BDB011593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.056 0.531 -1.096 0.00 0.00 +0.150 A ATOM 2 N LIG 1 1.034 0.810 -0.189 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.149 0.531 -0.844 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.554 0.554 -0.375 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.473 0.279 -1.518 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -2.043 0.015 -2.828 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.699 -0.049 -3.064 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.385 -0.238 -4.003 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.809 -0.092 -3.789 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.218 0.219 -2.110 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.552 0.242 -2.288 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.849 0.210 -1.259 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.616 -1.029 -1.710 0.00 0.00 +0.273 A ATOM 14 O LIG 1 -4.024 -2.033 -2.105 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -6.007 -0.975 -1.555 0.00 0.00 -0.315 N ATOM 16 C LIG 1 -6.797 -2.112 -1.996 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.632 0.045 -0.859 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -5.935 1.070 -0.354 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -6.709 2.324 0.534 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.514 1.157 -0.572 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -1.785 -0.429 0.775 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.596 -1.811 0.593 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.813 -2.705 1.644 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.223 -2.226 2.885 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.488 -3.325 4.181 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.424 -0.862 3.083 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.209 0.034 2.033 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.161 0.732 -0.443 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.514 -0.300 0.112 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.188 -0.363 -0.119 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.485 0.586 -0.840 0.00 0.00 +0.097 A ATOM 32 C LIG 1 4.266 1.581 -1.387 0.00 0.00 +0.133 A ATOM 33 N LIG 1 5.596 1.693 -1.192 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 8.184 1.819 -0.861 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.512 0.769 -0.179 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.474 -1.430 0.398 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.292 -2.418 1.016 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.133 1.388 1.150 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.587 0.394 2.216 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.947 2.684 1.203 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6