REMARK Name = BDB001293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.288 0.568 -1.708 0.00 0.00 +0.040 C ATOM 2 C LIG 1 0.771 0.494 -0.259 0.00 0.00 +0.115 C ATOM 3 N LIG 1 -0.196 1.561 0.022 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -1.484 1.390 0.503 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -1.817 0.104 0.832 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -1.082 -0.396 1.317 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -2.280 2.321 0.607 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 0.198 2.919 -0.336 0.00 0.00 +0.109 C ATOM 9 C LIG 1 1.599 2.998 -0.926 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.759 2.000 -2.071 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.414 -0.462 -1.993 0.00 0.00 +0.154 C BRANCH 11 12 ATOM 12 C LIG 1 1.966 -1.909 -1.806 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.292 -2.625 -2.820 0.00 0.00 +0.065 A ATOM 14 CL LIG 1 0.959 -1.867 -4.347 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 0.894 -3.956 -2.596 0.00 0.00 +0.060 A ATOM 16 CL LIG 1 0.086 -4.904 -3.800 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 1.150 -4.575 -1.369 0.00 0.00 +0.021 A ATOM 18 C LIG 1 1.806 -3.878 -0.361 0.00 0.00 +0.002 A ATOM 19 C LIG 1 2.212 -2.562 -0.579 0.00 0.00 +0.008 A ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 O LIG 1 3.527 -0.153 -1.131 0.00 0.00 -0.372 OA BRANCH 20 21 ATOM 21 C LIG 1 4.790 -0.474 -1.716 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C LIG 1 5.899 -0.165 -0.719 0.00 0.00 +0.056 C BRANCH 22 23 ATOM 23 C LIG 1 5.947 1.316 -0.353 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 O LIG 1 7.022 1.574 0.553 0.00 0.00 -0.380 OA BRANCH 24 26 ATOM 25 C LIG 1 9.325 2.065 0.951 0.00 0.00 +0.034 C ATOM 26 C LIG 1 8.260 1.834 -0.105 0.00 0.00 +0.156 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -3.143 -0.238 1.361 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -4.213 -0.163 0.248 0.00 0.00 +0.027 C BRANCH 28 29 ATOM 29 C LIG 1 -5.656 -0.530 0.668 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -6.214 0.347 1.802 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.502 1.779 1.355 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.435 1.813 0.147 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.922 0.948 -1.001 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.609 -0.477 -0.544 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -3.070 -1.651 1.997 0.00 0.00 +0.103 C BRANCH 35 36 ATOM 36 N LIG 1 -1.888 -1.773 2.878 0.00 0.00 -0.317 NA ATOM 37 H LIG 1 -1.971 -1.086 3.630 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -1.822 -3.107 3.462 0.00 0.00 +0.101 C ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 5 27 TORSDOF 13