REMARK Name = BDB040816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.056 1.721 0.715 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.163 2.080 1.205 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.184 2.261 2.200 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -1.297 1.468 -0.455 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.352 2.234 0.350 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.703 2.108 1.080 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.148 1.311 -0.030 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.802 0.973 -0.413 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.279 0.473 -0.077 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.386 0.710 0.744 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.508 -0.119 0.685 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.546 0.170 1.482 0.00 0.00 -0.205 F ATOM 13 C LIG 1 6.576 -1.206 -0.185 0.00 0.00 +0.035 A ATOM 14 C LIG 1 5.475 -1.417 -1.018 0.00 0.00 +0.132 A ATOM 15 F LIG 1 5.496 -2.426 -1.900 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.346 -0.598 -0.972 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 7.775 -2.124 -0.279 0.00 0.00 +0.111 C ATOM 18 C LIG 1 8.418 -2.429 1.068 0.00 0.00 +0.227 C ATOM 19 O LIG 1 7.848 -3.087 1.937 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 9.665 -1.901 1.301 0.00 0.00 -0.256 N ATOM 21 H LIG 1 10.055 -2.093 2.213 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 10.324 -0.947 0.568 0.00 0.00 +0.219 C ATOM 23 O LIG 1 11.346 -0.417 0.994 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 9.693 -0.542 -0.741 0.00 0.00 +0.097 C ATOM 25 C LIG 1 8.817 -1.652 -1.299 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.951 1.683 1.730 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -5.082 0.838 0.929 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -4.250 2.063 0.423 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -3.264 1.324 1.366 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.775 -0.003 0.746 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -4.458 1.200 2.340 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 -6.005 -0.276 -1.584 0.00 0.00 +0.138 C ATOM 33 N LIG 1 -6.956 -0.030 -0.502 0.00 0.00 -0.274 N ATOM 34 C LIG 1 -6.527 0.494 0.737 0.00 0.00 +0.226 C ATOM 35 O LIG 1 -7.282 0.651 1.709 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 -8.322 -0.448 -0.721 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -8.625 -1.453 -1.656 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -9.946 -1.854 -1.881 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -10.274 -3.097 -3.028 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -10.996 -1.264 -1.189 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -10.720 -0.265 -0.263 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -9.398 0.138 -0.035 0.00 0.00 +0.023 A ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7