REMARK Name = BDB037522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.666 -1.968 0.383 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.336 -1.518 0.417 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.908 -0.294 -0.068 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.375 -0.108 0.513 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.753 -1.208 1.192 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.835 0.492 -0.930 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.259 0.399 -0.350 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.187 -2.142 0.888 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.644 -1.093 -0.146 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.819 -1.445 -0.296 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.251 1.847 -1.266 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.435 2.987 -0.468 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.864 4.212 -0.824 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.109 4.312 -1.983 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.450 5.484 -2.311 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.087 3.207 -2.796 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.479 1.982 -2.440 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.194 -3.511 0.879 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.387 -4.414 -0.022 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.035 -5.744 -0.046 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.049 -6.172 0.810 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.654 -5.269 1.681 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.236 -3.938 1.713 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.444 1.034 0.967 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.800 0.766 1.705 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.621 1.520 1.482 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.753 1.700 2.686 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.729 1.824 0.562 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.818 0.949 0.493 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.868 1.212 -0.398 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.803 2.364 -1.205 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.722 3.244 -1.110 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.679 2.975 -0.223 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -9.023 0.252 -0.531 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.858 -0.611 -1.570 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -10.211 0.881 -0.757 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.220 -0.519 0.573 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 1.237 1.082 0.489 0.00 0.00 +0.268 C ATOM 39 N LIG 1 2.328 1.070 -0.395 0.00 0.00 -0.282 N ATOM 40 O LIG 1 0.980 2.048 1.202 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 2.920 -0.184 -0.899 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 3.946 -0.809 0.075 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 5.231 -0.082 0.108 0.00 0.00 -0.296 NA ATOM 44 C LIG 1 5.981 -0.394 1.353 0.00 0.00 +0.116 C ATOM 45 C LIG 1 7.429 0.160 1.323 0.00 0.00 +0.133 C ATOM 46 O LIG 1 8.121 -0.482 0.230 0.00 0.00 -0.371 OA ATOM 47 C LIG 1 7.523 0.152 -0.926 0.00 0.00 +0.133 C ATOM 48 C LIG 1 7.566 1.634 -0.567 0.00 0.00 +0.035 C ATOM 49 C LIG 1 7.488 1.641 0.956 0.00 0.00 +0.035 C ATOM 50 C LIG 1 6.080 -0.397 -1.071 0.00 0.00 +0.116 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 51 ATOM 51 C LIG 1 3.149 2.287 -0.420 0.00 0.00 +0.227 C BRANCH 51 52 ATOM 52 C LIG 1 3.750 2.568 -1.736 0.00 0.00 +0.082 C ATOM 53 N LIG 1 4.214 2.763 -2.781 0.00 0.00 -0.195 NA ENDBRANCH 51 52 ENDBRANCH 39 51 ENDBRANCH 4 38 BRANCH 1 55 ATOM 54 C LIG 1 -3.705 -2.707 2.507 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -3.189 -3.116 1.131 0.00 0.00 +0.112 C ENDBRANCH 1 55 TORSDOF 12