REMARK Name = BDB020705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.326 -1.745 1.100 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.056 -1.325 1.717 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.154 -0.679 3.077 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.111 -1.588 1.060 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.039 -2.320 -0.160 0.00 0.00 -0.317 N ATOM 6 C LIG 1 0.161 -2.776 -0.711 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -0.106 -3.473 -1.870 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -1.500 -3.445 -2.055 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -2.330 -4.159 -3.350 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -2.046 -2.738 -1.012 0.00 0.00 +0.111 A ATOM 11 C LIG 1 1.369 -2.454 -0.042 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 2.901 -0.048 1.697 0.00 0.00 -0.307 N ATOM 13 H LIG 1 2.234 0.584 1.267 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.666 -1.399 1.659 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.473 -2.257 1.993 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 4.191 0.505 2.041 0.00 0.00 +0.145 C BRANCH 16 22 ATOM 17 C LIG 1 6.246 1.602 -1.599 0.00 0.00 +0.195 A ATOM 18 N LIG 1 5.186 2.305 -1.112 0.00 0.00 -0.293 N ATOM 19 H LIG 1 4.874 3.113 -1.633 0.00 0.00 +0.172 HD ATOM 20 C LIG 1 4.488 1.986 0.019 0.00 0.00 +0.256 A ATOM 21 O LIG 1 3.518 2.643 0.387 0.00 0.00 -0.267 OA ATOM 22 C LIG 1 4.959 0.781 0.781 0.00 0.00 +0.037 A ATOM 23 C LIG 1 6.014 0.087 0.299 0.00 0.00 -0.036 A ATOM 24 C LIG 1 6.608 -1.147 0.923 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.669 0.514 -0.933 0.00 0.00 +0.069 A BRANCH 17 27 ATOM 26 C LIG 1 7.849 1.462 -3.358 0.00 0.00 +0.278 C ATOM 27 O LIG 1 6.748 2.131 -2.755 0.00 0.00 -0.481 OA ENDBRANCH 17 27 ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 28 ATOM 28 C LIG 1 -2.483 -1.142 1.592 0.00 0.00 +0.101 C ATOM 29 C LIG 1 -3.211 -2.374 2.165 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 N LIG 1 -3.267 -0.357 0.605 0.00 0.00 -0.294 NA ATOM 31 C LIG 1 -4.633 -0.040 1.020 0.00 0.00 +0.086 C ATOM 32 C LIG 1 -5.458 0.505 -0.157 0.00 0.00 +0.034 C ATOM 33 C LIG 1 -4.626 1.359 -1.135 0.00 0.00 +0.058 C ATOM 34 C LIG 1 -3.435 1.972 -0.393 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -2.542 0.866 0.190 0.00 0.00 +0.086 C BRANCH 33 36 ATOM 36 N LIG 1 -5.386 2.351 -1.928 0.00 0.00 -0.305 NA ATOM 37 C LIG 1 -6.394 1.716 -2.778 0.00 0.00 +0.104 C ATOM 38 C LIG 1 -5.981 3.439 -1.155 0.00 0.00 +0.104 C ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 7