REMARK Name = BDB000072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.421 -0.593 0.465 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -0.107 0.336 0.161 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.722 0.246 0.451 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.798 -0.801 0.213 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.277 -2.043 -0.243 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.639 -2.273 -0.486 0.00 0.00 +0.041 A ATOM 7 N LIG 1 -4.129 -3.536 -0.939 0.00 0.00 -0.274 N ATOM 8 C LIG 1 -5.437 -3.703 -1.392 0.00 0.00 +0.220 C ATOM 9 C LIG 1 -6.246 -2.440 -1.572 0.00 0.00 +0.101 C ATOM 10 C LIG 1 -6.016 -1.475 -0.431 0.00 0.00 +0.046 C ATOM 11 O LIG 1 -5.912 -4.791 -1.721 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -3.250 -4.696 -0.934 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -4.545 -1.233 -0.257 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -4.088 0.006 0.212 0.00 0.00 +0.016 A BRANCH 3 18 ATOM 15 C LIG 1 -2.118 3.959 0.745 0.00 0.00 +0.251 A ATOM 16 C LIG 1 -2.520 2.736 0.220 0.00 0.00 +0.192 A ATOM 17 F LIG 1 -3.105 2.675 -0.988 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -2.309 1.568 0.961 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -1.697 1.700 2.215 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -1.326 2.961 2.659 0.00 0.00 +0.115 A ATOM 21 N LIG 1 -1.526 4.095 1.955 0.00 0.00 -0.219 NA BRANCH 15 23 ATOM 22 C LIG 1 -1.883 6.284 0.569 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -2.356 5.081 -0.027 0.00 0.00 -0.478 OA ENDBRANCH 15 23 ENDBRANCH 3 18 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.635 -1.466 0.763 0.00 0.00 +0.044 A ATOM 25 C LIG 1 1.948 -1.119 0.477 0.00 0.00 +0.071 A ATOM 26 C LIG 1 2.487 0.107 -0.109 0.00 0.00 +0.256 C ATOM 27 N LIG 1 3.841 -0.061 -0.215 0.00 0.00 -0.222 N ATOM 28 C LIG 1 4.237 -1.252 0.328 0.00 0.00 +0.255 C ATOM 29 O LIG 1 5.360 -1.689 0.485 0.00 0.00 -0.270 OA ATOM 30 O LIG 1 1.806 1.069 -0.413 0.00 0.00 -0.269 OA ATOM 31 C LIG 1 3.022 -1.949 0.746 0.00 0.00 +0.051 A ATOM 32 C LIG 1 2.862 -3.186 1.333 0.00 0.00 +0.014 A ATOM 33 C LIG 1 1.558 -3.569 1.651 0.00 0.00 +0.003 A ATOM 34 C LIG 1 0.463 -2.718 1.373 0.00 0.00 +0.024 A BRANCH 27 35 ATOM 35 C LIG 1 4.736 1.018 -0.606 0.00 0.00 +0.171 C ATOM 36 C LIG 1 5.291 1.692 0.654 0.00 0.00 +0.240 C ATOM 37 O LIG 1 4.746 1.639 1.755 0.00 0.00 -0.273 OA ATOM 38 N LIG 1 6.434 2.438 0.476 0.00 0.00 -0.255 N ATOM 39 H LIG 1 6.798 2.894 1.302 0.00 0.00 +0.158 HD ATOM 40 C LIG 1 7.226 2.510 -0.644 0.00 0.00 +0.219 C ATOM 41 O LIG 1 8.269 3.158 -0.641 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 6.716 1.808 -1.881 0.00 0.00 +0.098 C ATOM 43 C LIG 1 5.880 0.589 -1.519 0.00 0.00 +0.041 C ENDBRANCH 27 35 ENDBRANCH 1 24 TORSDOF 5