REMARK Name = BDB044360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.323 1.462 -1.161 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.723 0.685 -1.679 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.984 1.273 -0.757 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.544 1.941 0.111 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.341 2.244 -0.440 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N LIG 1 3.556 1.551 0.362 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.859 2.220 -0.331 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.209 1.235 0.348 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.740 0.219 0.850 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.587 0.588 0.765 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 4.558 -0.645 -0.183 0.00 0.00 +0.234 C ATOM 12 N LIG 1 5.367 -1.694 0.166 0.00 0.00 -0.302 N ATOM 13 H LIG 1 5.938 -1.673 1.005 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 3.924 -0.647 -1.243 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 5.462 -2.915 -0.627 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 C LIG 1 6.023 -4.021 0.282 0.00 0.00 +0.231 C ATOM 17 O LIG 1 6.487 -3.805 1.400 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 5.984 -5.293 -0.214 0.00 0.00 -0.328 N ATOM 19 H LIG 1 6.252 -6.027 0.434 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 5.355 -5.551 -0.962 0.00 0.00 +0.145 HD ENDBRANCH 15 16 BRANCH 15 21 ATOM 21 C LIG 1 6.282 -2.746 -1.921 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 7.635 -2.094 -1.733 0.00 0.00 -0.045 A ATOM 23 C LIG 1 8.733 -2.831 -1.272 0.00 0.00 +0.004 A ATOM 24 C LIG 1 9.969 -2.212 -1.081 0.00 0.00 +0.000 A ATOM 25 C LIG 1 10.123 -0.854 -1.350 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.040 -0.113 -1.817 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.802 -0.729 -2.007 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 28 ATOM 28 C LIG 1 4.726 0.325 2.287 0.00 0.00 +0.015 C ATOM 29 C LIG 1 4.841 1.650 3.056 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 30 C LIG 1 4.069 -1.195 4.228 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.641 -0.578 2.901 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 10 28 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 32 ATOM 32 C LIG 1 0.834 3.392 0.442 0.00 0.00 +0.032 C BRANCH 32 33 ATOM 33 C LIG 1 1.912 4.340 0.983 0.00 0.00 +0.007 C BRANCH 33 34 ATOM 34 C LIG 1 2.650 5.126 -0.103 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 3.634 6.096 0.503 0.00 0.00 -0.047 A ATOM 36 C LIG 1 3.266 7.428 0.735 0.00 0.00 +0.003 A ATOM 37 C LIG 1 4.164 8.318 1.325 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.437 7.885 1.690 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.813 6.562 1.468 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.915 5.670 0.878 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 ENDBRANCH 1 5 BRANCH 3 41 ATOM 41 C LIG 1 -1.737 0.179 -1.546 0.00 0.00 +0.165 C BRANCH 41 42 ATOM 42 N LIG 1 -3.035 -0.016 -0.893 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -3.504 0.832 -0.594 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.703 -1.220 -0.935 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -3.132 -2.270 -1.232 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 -5.151 -1.204 -0.405 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 N LIG 1 -5.065 -1.348 1.052 0.00 0.00 -0.302 N ATOM 48 H LIG 1 -4.289 -0.899 1.525 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -5.831 -2.264 1.737 0.00 0.00 +0.231 C ATOM 50 O LIG 1 -6.718 -2.937 1.214 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 C LIG 1 -5.516 -2.357 3.247 0.00 0.00 +0.140 C ATOM 52 N LIG 1 -6.526 -3.227 3.910 0.00 0.00 -0.306 NA ATOM 53 H LIG 1 -7.148 -3.561 3.161 0.00 0.00 +0.123 HD ATOM 54 C LIG 1 -5.813 -4.384 4.462 0.00 0.00 +0.081 C ATOM 55 C LIG 1 -4.497 -4.457 3.717 0.00 0.00 +0.017 C ATOM 56 C LIG 1 -4.157 -2.997 3.499 0.00 0.00 +0.029 C ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 57 ATOM 57 C LIG 1 -5.925 0.055 -0.832 0.00 0.00 +0.069 C BRANCH 57 58 ATOM 58 C LIG 1 -7.412 -0.136 -0.883 0.00 0.00 -0.019 A ATOM 59 C LIG 1 -8.222 -0.241 -2.056 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -9.547 -0.431 -1.646 0.00 0.00 +0.056 A ATOM 61 C LIG 1 -10.590 -0.575 -2.581 0.00 0.00 +0.027 A ATOM 62 C LIG 1 -10.279 -0.526 -3.943 0.00 0.00 +0.002 A ATOM 63 C LIG 1 -8.970 -0.335 -4.369 0.00 0.00 +0.001 A ATOM 64 N LIG 1 -9.557 -0.449 -0.256 0.00 0.00 -0.289 N ATOM 65 C LIG 1 -10.645 -0.647 0.606 0.00 0.00 +0.348 C ATOM 66 O LIG 1 -11.778 -0.802 0.167 0.00 0.00 -0.276 OA ATOM 67 C LIG 1 -7.937 -0.192 -3.438 0.00 0.00 +0.010 A ATOM 68 C LIG 1 -8.270 -0.225 0.193 0.00 0.00 +0.098 A ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 44 46 ENDBRANCH 41 42 BRANCH 41 69 ATOM 69 C LIG 1 -1.894 0.628 -3.010 0.00 0.00 +0.088 C BRANCH 69 70 ATOM 70 C LIG 1 -2.611 -0.356 -3.868 0.00 0.00 +0.061 A ATOM 71 N LIG 1 -3.905 -0.120 -4.275 0.00 0.00 -0.241 NA ATOM 72 C LIG 1 -4.256 -1.185 -4.958 0.00 0.00 +0.196 A ATOM 73 N LIG 1 -3.246 -2.103 -5.012 0.00 0.00 -0.351 N ATOM 74 H LIG 1 -3.295 -3.013 -5.447 0.00 0.00 +0.166 HD ATOM 75 C LIG 1 -2.176 -1.576 -4.342 0.00 0.00 +0.107 A ENDBRANCH 69 70 ENDBRANCH 41 69 ENDBRANCH 3 41 TORSDOF 23