REMARK Name = BDB020632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.457 1.790 0.726 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.217 0.425 1.217 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.454 -0.331 1.645 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.060 -0.065 1.226 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.089 0.770 0.699 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.857 2.066 0.223 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.043 2.622 -0.208 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -3.040 1.648 -0.028 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.437 0.533 0.512 0.00 0.00 +0.102 A ATOM 10 C LIG 1 0.466 2.570 0.261 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.568 1.734 -0.363 0.00 0.00 +0.110 A ATOM 12 S LIG 1 -5.300 3.140 -1.044 0.00 0.00 -0.071 S ATOM 13 C LIG 1 -6.799 2.341 -1.030 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -8.081 2.916 -1.525 0.00 0.00 +0.125 C ATOM 15 N LIG 1 -9.235 2.151 -1.003 0.00 0.00 -0.311 NA ATOM 16 H LIG 1 -9.315 2.352 -0.005 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -9.028 0.693 -1.171 0.00 0.00 +0.087 C ATOM 18 C LIG 1 -7.817 0.146 -0.380 0.00 0.00 +0.071 C ATOM 19 C LIG 1 -6.655 1.067 -0.525 0.00 0.00 +0.055 A ATOM 20 N LIG 1 -5.381 0.718 -0.138 0.00 0.00 -0.244 NA ENDBRANCH 8 11 BRANCH 1 23 ATOM 21 N LIG 1 3.355 2.531 -0.522 0.00 0.00 -0.307 N ATOM 22 H LIG 1 2.871 2.117 -1.312 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 2.815 2.406 0.733 0.00 0.00 +0.245 C ATOM 24 O LIG 1 3.378 2.715 1.775 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 4.737 2.901 -0.730 0.00 0.00 +0.145 C BRANCH 25 32 ATOM 26 C LIG 1 7.811 -1.964 -1.585 0.00 0.00 +0.063 C ATOM 27 C LIG 1 7.061 -0.707 -1.270 0.00 0.00 +0.016 A ATOM 28 N LIG 1 6.203 -0.233 -2.230 0.00 0.00 -0.326 N ATOM 29 H LIG 1 6.090 -0.732 -3.104 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 5.434 0.894 -2.094 0.00 0.00 +0.254 A ATOM 31 O LIG 1 4.662 1.251 -2.981 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 5.572 1.656 -0.808 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.424 1.185 0.131 0.00 0.00 -0.039 A ATOM 34 C LIG 1 6.677 1.808 1.476 0.00 0.00 +0.044 C ATOM 35 C LIG 1 7.182 -0.035 -0.116 0.00 0.00 +0.024 A ENDBRANCH 25 32 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 4 36 ATOM 36 C LIG 1 -0.376 -1.451 1.817 0.00 0.00 +0.101 C ATOM 37 C LIG 1 -1.617 -1.566 2.724 0.00 0.00 +0.031 C BRANCH 36 38 ATOM 38 N LIG 1 -0.197 -2.540 0.839 0.00 0.00 -0.290 NA ATOM 39 C LIG 1 -1.144 -2.559 -0.287 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -1.042 -3.876 -1.073 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -1.401 -5.025 -0.292 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -1.196 -4.837 1.113 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -0.036 -3.881 1.434 0.00 0.00 +0.113 C ENDBRANCH 36 38 ENDBRANCH 4 36 TORSDOF 6