REMARK Name = BDB035437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.290 -0.073 0.339 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -1.982 -0.498 0.008 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.958 0.411 -0.286 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -1.199 1.732 -0.295 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -2.433 2.149 0.023 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -3.482 1.312 0.364 0.00 0.00 +0.072 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.346 -0.048 -0.571 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.437 0.774 -0.851 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.541 1.981 -0.942 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.593 -0.116 -1.036 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.899 0.215 -1.350 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.832 -0.824 -1.480 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.407 -2.163 -1.304 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.074 -2.486 -0.980 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.176 -1.431 -0.854 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.720 -1.450 -0.521 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.641 -3.911 -0.760 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.517 -4.227 -1.464 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.349 -4.167 0.544 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.578 -4.827 -1.126 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.267 -0.524 -1.854 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.893 0.468 -0.975 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 7.383 1.149 -1.555 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.728 -0.137 0.088 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.080 -0.631 -0.507 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.678 0.764 -0.236 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.527 1.020 0.759 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.984 -1.015 1.076 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -6.334 -1.965 -0.057 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.867 -2.069 -0.532 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.452 -1.129 0.659 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.942 -0.641 0.631 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.041 -1.976 1.942 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.168 -1.648 3.264 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.709 -0.446 3.836 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.637 -2.692 3.962 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.179 -3.595 3.125 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.422 -3.140 1.851 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -6.800 -4.313 0.412 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.847 -2.963 0.851 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -2.634 3.505 0.039 0.00 0.00 -0.473 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.137 3.938 -1.221 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -4.394 4.778 -0.995 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -4.474 5.705 -2.202 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.089 5.682 -2.857 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.188 4.928 -1.888 0.00 0.00 +0.044 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10