REMARK Name = BDB035312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.003 0.604 -0.790 0.00 0.00 +0.239 A ATOM 2 N LIG 1 -1.463 -0.492 -1.406 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 -2.776 -0.794 -1.347 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.657 0.027 -0.677 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.134 1.135 -0.050 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -1.821 1.440 -0.125 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.826 0.895 -1.688 0.00 0.00 +0.033 A ATOM 8 N LIG 1 3.749 0.098 -2.025 0.00 0.00 -0.351 N ATOM 9 H LIG 1 3.780 -0.748 -2.581 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.612 0.617 -1.468 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.966 1.737 -0.780 0.00 0.00 +0.096 A ATOM 12 N LIG 1 2.050 2.515 -0.086 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 0.833 2.052 -0.160 0.00 0.00 +0.210 A ATOM 14 N LIG 1 0.381 0.922 -0.837 0.00 0.00 -0.234 N ATOM 15 C LIG 1 1.272 0.120 -1.552 0.00 0.00 +0.285 A ATOM 16 O LIG 1 1.031 -0.888 -2.206 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 4.346 1.934 -0.901 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 6.213 0.593 -2.158 0.00 0.00 +0.137 C BRANCH 18 19 ATOM 19 N LIG 1 7.100 0.264 -1.032 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 8.496 0.394 -1.458 0.00 0.00 +0.105 C BRANCH 19 21 ATOM 21 C LIG 1 6.828 -1.094 -0.516 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 7.452 -1.370 0.861 0.00 0.00 +0.174 C BRANCH 22 24 ATOM 23 C LIG 1 7.578 -2.988 2.572 0.00 0.00 +0.194 C ATOM 24 O LIG 1 7.094 -2.696 1.268 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 25 ATOM 25 C LIG 1 -3.958 2.102 0.700 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -4.879 1.736 1.709 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -5.645 2.704 2.379 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -5.503 4.041 2.042 0.00 0.00 +0.124 A ATOM 29 F LIG 1 -6.237 4.962 2.679 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -4.608 4.438 1.060 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -3.839 3.476 0.399 0.00 0.00 +0.013 A BRANCH 26 32 ATOM 32 C LIG 1 -5.023 0.328 2.148 0.00 0.00 +0.248 C ATOM 33 N LIG 1 -6.298 -0.191 2.168 0.00 0.00 -0.286 N ATOM 34 C LIG 1 -7.449 0.134 1.332 0.00 0.00 +0.185 C ATOM 35 C LIG 1 -7.572 -1.374 1.037 0.00 0.00 +0.280 C ATOM 36 F LIG 1 -7.091 -1.761 -0.171 0.00 0.00 -0.202 F ATOM 37 F LIG 1 -8.817 -1.895 1.142 0.00 0.00 -0.202 F ATOM 38 C LIG 1 -6.634 -1.613 2.232 0.00 0.00 +0.185 C ATOM 39 O LIG 1 -4.032 -0.317 2.469 0.00 0.00 -0.270 OA ENDBRANCH 26 32 ENDBRANCH 5 25 BRANCH 3 40 ATOM 40 C LIG 1 -3.261 -2.044 -2.042 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -2.525 -3.348 -1.838 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.886 -3.162 -1.238 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 9