REMARK Name = BDB044401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.164 -2.293 0.438 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.551 -2.733 0.304 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.694 -3.516 -0.325 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.598 -1.857 0.491 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.420 -0.728 0.952 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.008 -2.430 0.198 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -5.019 -1.460 0.656 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.013 -1.302 1.658 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.384 -0.354 -0.093 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.041 -0.180 -1.260 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.365 0.593 0.628 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.329 1.883 -0.044 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.416 1.894 -1.053 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.620 2.933 0.455 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.144 2.987 1.575 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -5.542 3.888 -0.499 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.852 5.138 -0.244 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.498 5.911 0.911 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.031 5.950 -1.537 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -3.355 4.906 -0.012 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.767 -0.036 0.577 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.770 0.671 1.457 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -9.668 1.599 0.910 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.594 2.251 1.725 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.628 1.987 3.094 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.737 1.071 3.649 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.810 0.416 2.835 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 -4.209 -2.902 -1.257 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -3.731 -4.314 -1.530 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -4.309 -5.410 -0.872 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.849 -6.706 -1.117 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.816 -6.921 -2.028 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.248 -5.842 -2.701 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.708 -4.547 -2.460 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.274 -1.778 -0.945 0.00 0.00 +0.162 C ATOM 36 O LIG 1 -0.171 -2.262 -1.993 0.00 0.00 -0.295 OA BRANCH 35 37 ATOM 37 C LIG 1 1.295 -0.667 -0.982 0.00 0.00 +0.172 C BRANCH 37 38 ATOM 38 C LIG 1 2.702 -1.170 -1.152 0.00 0.00 +0.221 C ATOM 39 N LIG 1 3.607 -0.193 -1.502 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.285 0.726 -1.788 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 3.030 -2.334 -0.955 0.00 0.00 -0.275 OA BRANCH 39 42 ATOM 42 C LIG 1 4.999 -0.529 -1.803 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 5.812 0.728 -1.448 0.00 0.00 +0.234 C ATOM 44 N LIG 1 6.698 0.568 -0.411 0.00 0.00 -0.302 N ATOM 45 H LIG 1 6.831 -0.342 0.025 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 5.630 1.813 -2.001 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.585 1.642 0.036 0.00 0.00 +0.163 C BRANCH 47 48 ATOM 48 C LIG 1 8.729 0.966 0.813 0.00 0.00 +0.231 C ATOM 49 O LIG 1 8.648 -0.181 1.253 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 9.866 1.696 0.995 0.00 0.00 -0.328 N ATOM 51 H LIG 1 10.588 1.293 1.578 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 9.903 2.693 0.820 0.00 0.00 +0.145 HD ENDBRANCH 47 48 BRANCH 47 53 ATOM 53 C LIG 1 6.834 2.659 0.913 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 C LIG 1 7.596 3.943 1.140 0.00 0.00 -0.045 A ATOM 55 C LIG 1 7.825 4.827 0.075 0.00 0.00 +0.004 A ATOM 56 C LIG 1 8.556 5.999 0.273 0.00 0.00 +0.000 A ATOM 57 C LIG 1 9.056 6.303 1.538 0.00 0.00 +0.000 A ATOM 58 C LIG 1 8.821 5.439 2.607 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.093 4.264 2.411 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 47 53 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 60 ATOM 60 C LIG 1 5.149 -0.888 -3.293 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C LIG 1 6.275 -1.885 -3.638 0.00 0.00 -0.015 C ATOM 62 C LIG 1 7.656 -1.424 -3.176 0.00 0.00 +0.007 C ATOM 63 C LIG 1 5.974 -3.288 -3.110 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 42 60 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 1 64 ATOM 64 C LIG 1 0.730 -3.443 0.914 0.00 0.00 +0.033 C BRANCH 64 66 ATOM 65 C LIG 1 0.255 -3.114 3.399 0.00 0.00 +0.007 C ATOM 66 C LIG 1 0.279 -4.104 2.234 0.00 0.00 -0.015 C ATOM 67 C LIG 1 1.204 -5.277 2.570 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 1 64 TORSDOF 24