REMARK Name = BDB044474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.199 1.456 -1.060 0.00 0.00 +0.112 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.016 2.334 -0.965 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.091 3.232 -1.425 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.265 1.890 -0.690 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.538 0.723 -0.421 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.326 3.015 -0.688 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.652 2.456 -0.890 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.998 1.893 -0.114 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.179 2.212 -2.134 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.642 2.609 -3.167 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.460 1.342 -2.142 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.101 1.290 -0.822 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.707 2.047 -0.545 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.951 0.312 0.115 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.537 0.364 1.186 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -5.093 -0.647 -0.289 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.716 -1.743 0.578 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.929 -2.602 0.953 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -3.756 -2.591 -0.271 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -3.966 -1.240 1.816 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.421 1.882 -3.216 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.719 1.113 -3.366 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.942 1.797 -3.390 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.142 1.103 -3.561 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.132 -0.282 -3.726 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.924 -0.970 -3.709 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.723 -0.278 -3.542 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.264 3.822 0.616 0.00 0.00 +0.082 C BRANCH 28 29 ATOM 29 C LIG 1 -2.474 2.983 1.881 0.00 0.00 +0.222 C ATOM 30 N LIG 1 -2.370 3.869 3.073 0.00 0.00 -0.264 NA ATOM 31 C LIG 1 -3.476 3.654 3.691 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -4.347 2.724 2.960 0.00 0.00 +0.126 C ATOM 33 N LIG 1 -3.813 2.335 1.861 0.00 0.00 -0.264 NA ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.959 0.143 -1.859 0.00 0.00 +0.213 C BRANCH 34 35 ATOM 35 C LIG 1 2.248 -0.623 -2.222 0.00 0.00 +0.349 C ATOM 36 F LIG 1 1.964 -1.419 -3.306 0.00 0.00 -0.192 F ATOM 37 F LIG 1 3.200 0.255 -2.668 0.00 0.00 -0.192 F BRANCH 35 40 ATOM 38 N LIG 1 4.177 -1.596 -1.060 0.00 0.00 -0.299 N ATOM 39 H LIG 1 4.667 -0.861 -1.569 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 2.794 -1.510 -1.085 0.00 0.00 +0.286 C ATOM 41 O LIG 1 2.078 -2.139 -0.311 0.00 0.00 -0.269 OA BRANCH 38 42 ATOM 42 C LIG 1 4.880 -2.119 0.111 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 5.380 -0.903 0.930 0.00 0.00 +0.234 C ATOM 44 N LIG 1 5.816 -1.203 2.201 0.00 0.00 -0.308 N ATOM 45 H LIG 1 6.030 -2.168 2.418 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.410 0.236 0.459 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.606 -0.238 2.939 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 8.062 -0.338 2.539 0.00 0.00 +0.058 A ATOM 49 N LIG 1 8.659 -1.552 2.689 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 9.950 -1.655 2.302 0.00 0.00 +0.111 A ATOM 51 C LIG 1 10.681 -0.609 1.765 0.00 0.00 +0.020 A ATOM 52 C LIG 1 10.053 0.621 1.613 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.725 0.763 2.003 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.041 -3.071 -0.275 0.00 0.00 +0.015 C ATOM 55 C LIG 1 5.476 -4.352 -0.903 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 8.322 -3.252 -1.437 0.00 0.00 +0.004 C ATOM 57 C LIG 1 7.086 -2.395 -1.192 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 35 40 ENDBRANCH 34 35 BRANCH 34 58 ATOM 58 O LIG 1 0.290 0.530 -3.097 0.00 0.00 -0.383 OA ATOM 59 H LIG 1 0.032 -0.299 -3.540 0.00 0.00 +0.210 HD ENDBRANCH 34 58 ENDBRANCH 1 34 BRANCH 1 60 ATOM 60 C LIG 1 1.967 1.374 0.280 0.00 0.00 +0.060 C BRANCH 60 61 ATOM 61 C LIG 1 1.225 1.083 1.564 0.00 0.00 -0.046 A ATOM 62 C LIG 1 1.291 2.006 2.622 0.00 0.00 +0.004 A ATOM 63 C LIG 1 0.668 1.747 3.844 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -0.028 0.555 4.031 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -0.101 -0.369 2.995 0.00 0.00 +0.000 A ATOM 66 C LIG 1 0.525 -0.111 1.772 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 23