REMARK Name = BDB036165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.729 0.833 -1.337 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.399 1.055 -1.878 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.164 -0.469 -1.738 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.441 -1.116 -2.920 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.058 -0.838 -2.797 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.647 -1.240 -1.507 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.660 -1.777 -0.565 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.570 -0.888 -0.381 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.706 -0.528 -1.836 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.249 2.679 -0.786 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.772 1.730 -1.697 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -4.259 1.673 -2.960 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.192 2.588 -3.263 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -5.666 3.531 -2.430 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.174 3.585 -1.168 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -3.748 2.866 0.482 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.893 1.112 1.770 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.743 1.785 1.331 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -2.494 1.430 1.859 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.389 0.386 2.780 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.538 -0.275 3.200 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.435 -1.266 4.093 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.790 0.089 2.722 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.066 0.771 0.565 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.245 1.564 1.402 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.602 2.624 1.914 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.699 -0.685 -1.484 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.635 -0.554 0.038 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.336 -1.729 0.720 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.469 1.256 0.463 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -9.226 0.921 -0.819 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.296 0.845 1.689 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.501 -0.171 -0.966 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 3.389 -0.562 0.238 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.255 0.641 0.652 0.00 0.00 +0.005 C ATOM 36 C LIG 1 5.193 0.303 1.811 0.00 0.00 +0.007 C ATOM 37 C LIG 1 6.079 -0.936 1.539 0.00 0.00 -0.022 C ATOM 38 C LIG 1 7.184 -0.655 0.498 0.00 0.00 +0.021 C ATOM 39 C LIG 1 8.299 0.111 1.242 0.00 0.00 +0.087 C ATOM 40 C LIG 1 8.102 -0.395 2.660 0.00 0.00 +0.140 C ATOM 41 O LIG 1 8.801 -0.084 3.618 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 6.901 -1.297 2.788 0.00 0.00 +0.081 C ATOM 43 C LIG 1 5.187 -2.117 1.117 0.00 0.00 +0.007 C ATOM 44 C LIG 1 4.274 -1.781 -0.062 0.00 0.00 +0.005 C BRANCH 39 45 ATOM 45 C LIG 1 9.710 -0.125 0.667 0.00 0.00 +0.070 C ATOM 46 C LIG 1 9.775 0.346 -0.794 0.00 0.00 +0.042 C ATOM 47 C LIG 1 10.803 0.598 1.464 0.00 0.00 +0.042 C BRANCH 45 48 ATOM 48 O LIG 1 9.992 -1.529 0.668 0.00 0.00 -0.388 OA ATOM 49 H LIG 1 10.930 -1.648 0.436 0.00 0.00 +0.210 HD ENDBRANCH 45 48 ENDBRANCH 39 45 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 10