REMARK Name = BDB037767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.032 -2.498 0.946 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.099 -1.594 0.824 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.961 -0.241 0.570 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.276 0.312 0.564 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.175 -0.663 0.769 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.374 0.396 0.350 0.00 0.00 +0.085 C ATOM 7 C LIG 1 1.424 -0.430 1.127 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.460 -1.796 0.889 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.282 -1.970 0.981 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.277 -2.699 1.034 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.632 1.740 0.385 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.949 2.105 0.139 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.276 3.503 -0.130 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.613 3.423 -0.872 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -6.276 2.191 -0.267 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -5.107 1.240 -0.042 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.760 2.610 0.439 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.397 4.295 1.115 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -4.522 4.919 2.087 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 0.467 0.570 -1.154 0.00 0.00 -0.019 A ATOM 21 C LIG 1 0.428 -0.485 -2.070 0.00 0.00 +0.118 A ATOM 22 N LIG 1 0.434 -0.342 -3.417 0.00 0.00 -0.227 NA ATOM 23 C LIG 1 0.541 0.915 -3.884 0.00 0.00 +0.213 A ATOM 24 F LIG 1 0.558 1.084 -5.214 0.00 0.00 -0.184 F ATOM 25 C LIG 1 0.611 2.036 -3.078 0.00 0.00 +0.059 A ATOM 26 C LIG 1 0.567 1.859 -1.698 0.00 0.00 +0.010 A ENDBRANCH 6 20 BRANCH 7 27 ATOM 27 N LIG 1 2.811 0.052 1.091 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.306 0.006 1.972 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.600 -0.040 -0.034 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.205 -0.453 -1.114 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.028 0.347 0.134 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.432 1.295 1.085 0.00 0.00 +0.025 A ATOM 33 C LIG 1 6.790 1.639 1.216 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.731 1.036 0.366 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.328 0.104 -0.591 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.981 -0.237 -0.709 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 7.219 2.675 2.226 0.00 0.00 +0.417 C ATOM 38 F LIG 1 6.455 2.656 3.355 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.132 3.942 1.737 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.504 2.519 2.646 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 8 41 ATOM 41 C LIG 1 -3.169 -3.059 1.206 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -4.620 -3.285 0.830 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -3.544 -4.066 0.142 0.00 0.00 +0.029 C ENDBRANCH 8 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.091 -4.484 -0.522 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.138 -3.956 0.904 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8