REMARK Name = BDB031436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.835 -1.496 -2.306 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.116 -0.689 -1.184 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.060 -0.139 -0.476 0.00 0.00 +0.048 A ATOM 4 C LIG 1 2.092 0.699 0.726 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.783 1.016 1.043 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.174 0.376 0.138 0.00 0.00 +0.195 C ATOM 7 O LIG 1 3.112 0.989 1.319 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.732 -0.359 -0.814 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.440 -1.158 -1.895 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.830 -1.416 -2.231 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.479 -1.726 -2.639 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.026 1.395 -0.641 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.457 2.572 -1.168 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.230 3.493 -1.881 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.582 3.245 -2.090 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.537 4.383 -2.956 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.166 2.080 -1.603 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.393 1.160 -0.889 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.541 -3.333 -2.334 0.00 0.00 +0.046 C ATOM 20 C LIG 1 3.988 -2.121 -3.091 0.00 0.00 +0.085 C ATOM 21 C LIG 1 3.640 -2.526 -4.529 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.046 -1.161 -3.195 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.656 -0.329 -3.514 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.038 -0.486 0.887 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.445 -1.620 1.515 0.00 0.00 +0.179 C BRANCH 25 26 ATOM 26 C LIG 1 -1.510 -2.321 2.335 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -1.303 -3.809 2.588 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -2.371 -3.367 1.635 0.00 0.00 +0.019 C BRANCH 26 29 ATOM 29 C LIG 1 -2.071 -1.529 3.473 0.00 0.00 +0.219 C ATOM 30 O LIG 1 -1.383 -1.234 4.439 0.00 0.00 -0.275 OA ATOM 31 N LIG 1 -3.368 -1.134 3.351 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -3.922 -1.336 2.532 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -3.779 -0.610 4.111 0.00 0.00 +0.145 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 34 ATOM 34 C LIG 1 0.429 1.639 2.316 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -0.585 2.755 2.224 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -0.143 3.971 1.808 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -1.063 4.958 1.680 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -2.412 4.794 1.948 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -3.519 6.089 1.746 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -2.850 3.551 2.382 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -1.927 2.516 2.526 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9