REMARK Name = BDB064859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.152 0.126 1.462 0.00 0.00 +0.045 C ATOM 2 C LIG 1 -2.656 -1.311 1.702 0.00 0.00 +0.010 C ATOM 3 C LIG 1 -1.461 -1.388 2.654 0.00 0.00 +0.005 C ATOM 4 C LIG 1 -0.473 -0.224 2.492 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -1.177 1.140 2.675 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.705 1.077 2.576 0.00 0.00 +0.010 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -8.777 0.014 -0.958 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -9.313 0.088 0.355 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -8.462 0.146 1.472 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -7.072 0.136 1.277 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.512 0.090 0.006 0.00 0.00 +0.079 A ATOM 12 N LIG 1 -5.130 0.105 -0.037 0.00 0.00 -0.244 NA ATOM 13 C LIG 1 -4.637 0.145 1.183 0.00 0.00 +0.083 A ATOM 14 S LIG 1 -5.808 0.171 2.443 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -7.372 0.036 -1.109 0.00 0.00 +0.037 A BRANCH 8 16 ATOM 16 N LIG 1 -10.716 0.097 0.511 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.270 -0.004 -0.346 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -11.475 0.211 1.661 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -11.070 0.317 2.812 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -12.952 0.201 1.389 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -13.318 0.121 0.078 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.651 0.119 -0.211 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -15.617 0.174 0.799 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -15.215 0.253 2.131 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -13.859 0.271 2.436 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -15.091 0.012 -1.666 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -15.165 -1.280 -2.098 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -16.333 0.540 -1.884 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -14.266 0.657 -2.538 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 7 31 ATOM 30 C LIG 1 -9.008 -0.653 -3.456 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -9.665 -0.031 -2.212 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -10.163 1.378 -2.560 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 -10.818 -0.845 -1.949 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.486 -1.717 -1.662 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 7 31 ENDBRANCH 1 13 BRANCH 4 35 ATOM 35 C LIG 1 0.286 -0.324 1.145 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.400 0.633 1.081 0.00 0.00 -0.301 NA ATOM 37 C LIG 1 2.139 0.486 -0.206 0.00 0.00 +0.092 C ATOM 38 C LIG 1 3.406 0.426 0.596 0.00 0.00 -0.003 C ATOM 39 C LIG 1 4.347 1.610 0.639 0.00 0.00 +0.013 C ATOM 40 C LIG 1 5.492 0.558 0.821 0.00 0.00 -0.008 C ATOM 41 C LIG 1 4.526 -0.502 0.200 0.00 0.00 +0.013 C ATOM 42 C LIG 1 2.586 0.113 1.822 0.00 0.00 +0.092 C BRANCH 40 43 ATOM 43 C LIG 1 6.870 0.750 0.198 0.00 0.00 +0.022 C BRANCH 43 44 ATOM 44 C LIG 1 6.835 1.287 -1.235 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 N LIG 1 8.171 1.245 -1.833 0.00 0.00 -0.343 N ATOM 46 H LIG 1 8.858 1.729 -1.241 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 8.671 0.016 -2.277 0.00 0.00 +0.040 A ATOM 48 C LIG 1 9.989 -0.360 -2.050 0.00 0.00 +0.070 A ATOM 49 C LIG 1 11.046 0.305 -1.284 0.00 0.00 +0.256 C ATOM 50 N LIG 1 12.161 -0.483 -1.370 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.900 -1.638 -2.056 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.638 -2.582 -2.267 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.891 1.343 -0.667 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.517 -1.554 -2.516 0.00 0.00 +0.051 A ATOM 55 C LIG 1 9.774 -2.450 -3.256 0.00 0.00 +0.014 A ATOM 56 C LIG 1 8.453 -2.097 -3.529 0.00 0.00 +0.003 A ATOM 57 C LIG 1 7.914 -0.880 -3.051 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 13.386 -0.285 -0.609 0.00 0.00 +0.171 C ATOM 59 C LIG 1 13.133 -0.667 0.853 0.00 0.00 +0.240 C ATOM 60 O LIG 1 12.229 -1.418 1.219 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 14.038 -0.169 1.764 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.896 -0.443 2.727 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.045 0.738 1.541 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.771 1.114 2.458 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 15.253 1.187 0.111 0.00 0.00 +0.098 C ATOM 66 C LIG 1 13.959 1.127 -0.688 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13