REMARK Name = BDB042944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.937 -0.515 2.449 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.201 -1.338 1.581 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.479 -2.659 1.492 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.462 -3.105 2.292 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.168 -2.361 3.161 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.892 -1.039 3.249 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.105 -0.840 0.844 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.127 -0.900 1.664 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.209 -1.369 0.703 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.545 -1.870 1.292 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.237 -1.197 0.153 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.088 -0.253 0.081 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.465 -2.266 -0.279 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.857 -1.521 -0.443 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.499 -0.546 0.585 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 5.507 -1.639 1.094 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.955 -2.620 0.005 0.00 0.00 +0.009 C ATOM 18 C LIG 1 6.733 -1.025 1.783 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.122 0.274 -0.585 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 4.502 1.668 -0.782 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 N LIG 1 5.174 2.562 -1.739 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 6.500 2.984 -1.298 0.00 0.00 +0.104 C ATOM 23 C LIG 1 5.222 2.012 -3.091 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 24 ATOM 24 O LIG 1 -2.686 0.824 2.654 0.00 0.00 -0.434 OA BRANCH 24 26 ATOM 25 C LIG 1 -3.748 1.840 0.678 0.00 0.00 +0.082 A ATOM 26 C LIG 1 -2.667 1.645 1.550 0.00 0.00 +0.143 A ATOM 27 C LIG 1 -1.498 2.400 1.375 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -1.388 3.298 0.312 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -2.465 3.473 -0.547 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -2.369 4.352 -1.553 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -3.649 2.771 -0.365 0.00 0.00 +0.055 A BRANCH 25 33 ATOM 32 N LIG 1 -5.604 0.334 -0.022 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -5.068 1.228 0.917 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -5.665 1.598 1.926 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.880 -0.184 -1.207 0.00 0.00 +0.070 C ATOM 36 C LIG 1 -4.843 -1.714 -1.252 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -5.451 0.368 -2.513 0.00 0.00 +0.028 C ENDBRANCH 32 35 BRANCH 32 39 ATOM 38 C LIG 1 -7.997 0.993 -0.188 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -6.992 -0.081 0.207 0.00 0.00 +0.105 C ENDBRANCH 32 39 ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 11