REMARK Name = BDB053313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.134 -2.552 1.075 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.180 -1.648 1.147 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.834 -1.497 1.418 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.480 -0.553 1.559 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.632 -2.679 0.651 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C LIG 1 -4.524 0.154 -0.435 0.00 0.00 +0.239 C ATOM 7 N LIG 1 -4.315 -0.347 0.830 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -3.061 -0.462 1.578 0.00 0.00 +0.162 C ATOM 9 C LIG 1 -3.502 -0.659 3.034 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.851 -1.354 2.896 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -5.452 -0.681 1.674 0.00 0.00 +0.109 C ATOM 12 O LIG 1 -5.680 0.363 -0.836 0.00 0.00 -0.273 OA BRANCH 6 13 ATOM 13 C LIG 1 -3.331 0.444 -1.383 0.00 0.00 +0.185 C BRANCH 13 16 ATOM 14 C LIG 1 -4.005 0.743 -5.126 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -3.192 0.644 -3.864 0.00 0.00 +0.211 C ATOM 16 N LIG 1 -3.929 0.647 -2.711 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -4.944 0.592 -2.751 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -1.968 0.579 -3.883 0.00 0.00 -0.276 OA ENDBRANCH 13 16 BRANCH 13 19 ATOM 19 C LIG 1 -2.516 1.669 -0.946 0.00 0.00 +0.204 C BRANCH 19 20 ATOM 20 O LIG 1 -1.308 1.220 -0.356 0.00 0.00 -0.284 OA BRANCH 20 21 ATOM 21 P LIG 1 -0.417 2.212 0.510 0.00 0.00 +0.472 P ATOM 22 O LIG 1 0.260 3.345 -0.168 0.00 0.00 -0.228 OA BRANCH 21 23 ATOM 23 O LIG 1 -1.398 2.701 1.673 0.00 0.00 -0.303 OA ATOM 24 H LIG 1 -1.386 3.677 1.725 0.00 0.00 +0.222 HD ENDBRANCH 21 23 BRANCH 21 25 ATOM 25 O LIG 1 0.529 1.211 1.317 0.00 0.00 -0.303 OA ATOM 26 H LIG 1 1.187 1.696 1.877 0.00 0.00 +0.222 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 1.430 -2.377 1.897 0.00 0.00 +0.236 C ATOM 28 N LIG 1 1.919 -1.093 1.995 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.496 -0.351 1.437 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.048 -3.337 2.355 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.208 -0.793 2.617 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 3.178 0.601 3.276 0.00 0.00 +0.231 C ATOM 33 O LIG 1 2.369 1.486 2.991 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.161 0.848 4.193 0.00 0.00 -0.328 N ATOM 35 H LIG 1 4.109 1.727 4.694 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 4.676 0.098 4.638 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 4.392 -0.924 1.636 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.192 -0.216 0.312 0.00 0.00 -0.045 A ATOM 39 C LIG 1 4.243 1.182 0.217 0.00 0.00 +0.012 A ATOM 40 C LIG 1 3.990 1.841 -1.000 0.00 0.00 -0.018 A ATOM 41 C LIG 1 3.699 1.078 -2.152 0.00 0.00 -0.018 A ATOM 42 C LIG 1 3.433 1.735 -3.365 0.00 0.00 +0.008 A ATOM 43 C LIG 1 3.456 3.128 -3.441 0.00 0.00 +0.001 A ATOM 44 C LIG 1 3.747 3.881 -2.308 0.00 0.00 +0.001 A ATOM 45 C LIG 1 3.679 -0.319 -2.060 0.00 0.00 +0.009 A ATOM 46 C LIG 1 4.011 3.241 -1.094 0.00 0.00 +0.008 A ATOM 47 C LIG 1 3.927 -0.958 -0.844 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 0.458 -2.588 -0.440 0.00 0.00 +0.141 C ATOM 49 C LIG 1 1.312 -3.792 -0.822 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 O LIG 1 -0.718 -2.660 -1.256 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 -1.458 -3.003 -0.715 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 16