REMARK Name = BDB040138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.756 0.920 0.000 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.127 2.189 0.022 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.776 2.339 0.392 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.076 1.187 0.738 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.346 1.025 1.166 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.481 -0.409 1.383 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.278 -1.075 1.121 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.011 -2.256 1.179 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.697 -0.055 0.716 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.022 -0.220 0.360 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.704 -1.005 1.800 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.854 -0.219 2.008 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.103 -0.756 2.408 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.150 -2.148 2.595 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.028 -2.949 2.404 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.817 -2.381 2.009 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.404 0.169 2.595 0.00 0.00 +0.080 C ATOM 18 C LIG 1 7.390 -0.149 3.749 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.442 1.253 4.124 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.221 1.492 3.381 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.108 0.428 1.255 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.229 1.124 0.470 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.533 -0.833 0.580 0.00 0.00 +0.173 A ATOM 24 N LIG 1 7.105 -1.262 -0.650 0.00 0.00 -0.257 N ATOM 25 C LIG 1 7.700 -2.468 -0.860 0.00 0.00 +0.229 A ATOM 26 N LIG 1 8.425 -2.787 0.185 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 8.334 -1.755 1.085 0.00 0.00 -0.131 NA BRANCH 24 28 ATOM 28 C LIG 1 6.181 -0.619 -1.550 0.00 0.00 +0.450 C ATOM 29 F LIG 1 5.952 -1.392 -2.648 0.00 0.00 -0.185 F ATOM 30 F LIG 1 6.693 0.548 -2.018 0.00 0.00 -0.185 F ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -0.105 3.685 0.416 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.396 3.986 1.646 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.955 3.744 -0.436 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -0.922 4.718 0.076 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -4.224 0.798 -0.384 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 36 C LIG 1 -5.889 -0.520 -1.644 0.00 0.00 +0.074 C ATOM 37 N LIG 1 -4.451 -0.165 -1.477 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -3.957 0.368 -2.775 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -4.989 1.152 -3.635 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -6.059 1.749 -2.826 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -6.976 2.541 -3.635 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -6.775 0.706 -2.061 0.00 0.00 +0.103 C BRANCH 36 44 ATOM 43 C LIG 1 -7.934 -1.777 -0.751 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -6.500 -1.318 -0.452 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -5.654 -2.549 -0.102 0.00 0.00 +0.009 C ENDBRANCH 36 44 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9