REMARK Name = BDB038456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.086 2.176 -0.537 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.774 1.927 -0.394 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.357 0.643 -0.264 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.256 -0.414 -0.240 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.626 -0.161 -0.378 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.033 1.165 -0.551 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.032 0.448 -0.150 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.721 -0.755 -0.109 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.331 -1.905 -0.176 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.145 -0.417 0.017 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.228 -1.272 0.112 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.503 -0.703 0.215 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.640 0.708 0.223 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.526 1.565 0.127 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.274 0.969 0.023 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.921 1.596 -0.103 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.677 3.062 0.124 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.941 3.655 1.105 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.955 3.490 0.306 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.254 3.621 -1.043 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.730 -1.587 0.318 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.667 -1.373 -0.786 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 6.145 -1.803 -2.096 0.00 0.00 +0.121 C ATOM 24 C LIG 1 7.380 -2.160 -2.925 0.00 0.00 +0.181 C ATOM 25 F LIG 1 7.521 -1.317 -3.977 0.00 0.00 -0.244 F ATOM 26 C LIG 1 8.555 -2.000 -1.978 0.00 0.00 +0.053 C ATOM 27 C LIG 1 7.919 -2.109 -0.605 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.612 -1.258 -0.371 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.833 -2.094 0.749 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -5.750 -3.157 0.651 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -6.468 -3.382 -0.523 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.273 -2.552 -1.620 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.352 -1.505 -1.545 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 -4.143 -1.922 2.027 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.262 -0.853 2.882 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.106 0.304 2.761 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.460 -1.122 3.949 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.903 -2.298 3.795 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.346 -2.808 2.597 0.00 0.00 -0.129 NA ENDBRANCH 29 34 ENDBRANCH 5 28 BRANCH 1 40 ATOM 40 N LIG 1 -3.428 3.518 -0.706 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.534 4.009 -0.669 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -4.547 5.534 0.062 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.368 4.039 0.280 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8