REMARK Name = BDB007239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.332 -3.170 0.021 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.366 -1.966 0.726 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.216 -1.185 0.863 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -4.008 -1.544 0.233 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.771 -0.659 0.352 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -1.625 -1.042 -0.522 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -1.555 -2.265 -1.187 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -2.692 -3.247 -1.051 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -0.580 -2.643 -1.847 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.970 -2.749 -0.463 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -5.125 -3.558 -0.561 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.168 0.817 0.131 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.254 1.703 1.221 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.633 3.033 1.027 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.931 3.489 -0.255 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.400 5.128 -0.490 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.857 2.626 -1.347 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.482 1.294 -1.155 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -0.467 -0.172 -0.540 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.285 0.006 -1.702 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.377 0.890 -1.737 0.00 0.00 +0.025 A ATOM 22 C LIG 1 1.780 1.641 -0.623 0.00 0.00 +0.030 A ATOM 23 C LIG 1 1.025 1.435 0.540 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -0.071 0.553 0.585 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 2.861 2.515 -0.680 0.00 0.00 -0.333 N ATOM 26 C LIG 1 3.329 2.976 -1.987 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.485 3.119 0.504 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 4.676 2.309 1.069 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.879 2.220 0.106 0.00 0.00 +0.007 C ATOM 30 C LIG 1 6.060 0.822 -0.481 0.00 0.00 +0.022 C ATOM 31 C LIG 1 6.285 -0.234 0.618 0.00 0.00 +0.073 C ATOM 32 C LIG 1 5.510 0.080 1.910 0.00 0.00 +0.022 C ATOM 33 C LIG 1 4.276 0.932 1.632 0.00 0.00 +0.007 C BRANCH 31 34 ATOM 34 N LIG 1 7.705 -0.378 0.922 0.00 0.00 -0.307 N ATOM 35 H LIG 1 8.120 0.316 1.526 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 8.543 -1.142 0.122 0.00 0.00 +0.266 C ATOM 37 O LIG 1 8.119 -1.815 -0.813 0.00 0.00 -0.268 OA BRANCH 36 38 ATOM 38 C LIG 1 9.967 -1.078 0.461 0.00 0.00 +0.163 A ATOM 39 N LIG 1 10.964 -1.636 -0.326 0.00 0.00 -0.212 NA ATOM 40 C LIG 1 12.072 -1.376 0.328 0.00 0.00 +0.308 A ATOM 41 O LIG 1 11.908 -0.686 1.487 0.00 0.00 -0.450 OA ATOM 42 C LIG 1 10.561 -0.503 1.567 0.00 0.00 +0.230 A ENDBRANCH 36 38 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 44 ATOM 43 C LIG 1 -7.508 -5.077 -0.796 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -7.503 -3.875 -0.039 0.00 0.00 -0.491 OA ENDBRANCH 1 44 BRANCH 2 45 ATOM 45 O LIG 1 -7.520 -1.569 1.355 0.00 0.00 -0.486 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.137 -0.452 0.692 0.00 0.00 +0.167 C ATOM 47 C LIG 1 -9.457 -0.925 0.086 0.00 0.00 +0.051 C ATOM 48 C LIG 1 -8.380 0.631 1.738 0.00 0.00 +0.051 C ENDBRANCH 45 46 ENDBRANCH 2 45 TORSDOF 10