REMARK Name = BDB053318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.229 -1.500 -0.473 0.00 0.00 +0.236 C ATOM 2 N LIG 1 1.203 -2.405 -0.862 0.00 0.00 -0.303 N ATOM 3 H LIG 1 1.374 -3.189 -0.245 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.181 -0.353 -0.917 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.369 -1.930 -1.601 0.00 0.00 +0.156 C ATOM 6 C LIG 1 2.945 -3.041 -2.465 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 C LIG 1 3.423 -1.453 -0.581 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.428 -0.684 -1.114 0.00 0.00 -0.301 N ATOM 9 H LIG 1 4.480 -0.519 -2.116 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.392 -1.769 0.610 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.548 -0.195 -0.315 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 6.665 0.197 -1.298 0.00 0.00 +0.233 C ATOM 13 O LIG 1 6.545 0.093 -2.518 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 7.833 0.634 -0.747 0.00 0.00 -0.328 N ATOM 15 H LIG 1 7.868 0.945 0.218 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 8.544 0.975 -1.380 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 5.155 0.998 0.562 0.00 0.00 +0.204 C BRANCH 17 18 ATOM 18 O LIG 1 6.128 1.175 1.588 0.00 0.00 -0.284 OA BRANCH 18 19 ATOM 19 P LIG 1 5.799 2.187 2.782 0.00 0.00 +0.472 P ATOM 20 O LIG 1 6.879 2.381 3.786 0.00 0.00 -0.228 OA BRANCH 19 21 ATOM 21 O LIG 1 5.345 3.534 2.063 0.00 0.00 -0.303 OA ATOM 22 H LIG 1 5.241 4.256 2.708 0.00 0.00 +0.222 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 O LIG 1 4.435 1.655 3.409 0.00 0.00 -0.303 OA ATOM 24 H LIG 1 4.593 0.932 4.040 0.00 0.00 +0.222 HD ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 5 7 ENDBRANCH 2 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.778 -2.048 0.566 0.00 0.00 +0.187 C BRANCH 25 27 ATOM 26 C LIG 1 -2.962 -1.238 -0.274 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.925 -1.148 0.623 0.00 0.00 -0.300 N ATOM 28 H LIG 1 -1.725 -0.255 1.061 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.089 -2.180 -1.056 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.923 -0.036 -0.256 0.00 0.00 +0.163 C BRANCH 30 33 ATOM 31 C LIG 1 -7.355 -1.577 -0.688 0.00 0.00 +0.109 C ATOM 32 C LIG 1 -6.181 -0.969 0.032 0.00 0.00 +0.211 C ATOM 33 N LIG 1 -5.205 -0.481 -0.806 0.00 0.00 -0.304 N ATOM 34 H LIG 1 -5.149 -0.917 -1.719 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -6.117 -0.930 1.256 0.00 0.00 -0.276 OA ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -3.303 1.099 -1.087 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -4.021 2.417 -0.908 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -5.012 2.819 -1.813 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -5.676 4.034 -1.641 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.362 4.853 -0.559 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.384 4.459 0.353 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.716 3.246 0.179 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 43 ATOM 43 C LIG 1 -0.106 -2.153 1.951 0.00 0.00 +0.141 C ATOM 44 C LIG 1 -0.923 -3.019 2.904 0.00 0.00 +0.040 C BRANCH 43 45 ATOM 45 O LIG 1 0.022 -0.847 2.533 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 0.575 -0.936 3.328 0.00 0.00 +0.210 HD ENDBRANCH 43 45 ENDBRANCH 25 43 ENDBRANCH 1 25 TORSDOF 17