REMARK Name = BDB000885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.722 -0.918 0.021 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.921 -2.030 0.325 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -0.563 -1.840 0.593 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.021 -0.545 0.552 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.794 0.559 0.265 0.00 0.00 +0.080 A ATOM 6 N LIG 1 -0.333 1.813 0.240 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 0.961 1.987 0.522 0.00 0.00 +0.223 A ATOM 8 N LIG 1 1.843 1.025 0.815 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.382 -0.245 0.792 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -2.143 0.356 0.002 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -2.555 -3.247 0.348 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 -1.753 -4.417 0.442 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 2.287 -1.305 1.083 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.083 -2.131 0.527 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.568 -1.170 1.510 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.106 0.015 1.938 0.00 0.00 -0.264 N ATOM 17 H LIG 1 3.632 0.913 1.959 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.395 -0.078 2.326 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.685 -1.374 2.136 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.578 -2.094 1.625 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 7.041 -1.896 2.446 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.883 -1.936 1.183 0.00 0.00 +0.223 C ATOM 23 N LIG 1 8.429 -0.701 0.865 0.00 0.00 -0.285 N ATOM 24 H LIG 1 8.146 0.071 1.462 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.024 -2.983 0.556 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.217 -0.365 -0.255 0.00 0.00 +0.036 A ATOM 27 C LIG 1 9.611 -1.275 -1.235 0.00 0.00 +0.061 A ATOM 28 C LIG 1 10.370 -0.838 -2.318 0.00 0.00 +0.125 A ATOM 29 F LIG 1 10.742 -1.717 -3.259 0.00 0.00 -0.205 F ATOM 30 C LIG 1 10.741 0.496 -2.451 0.00 0.00 +0.038 A ATOM 31 C LIG 1 10.364 1.411 -1.472 0.00 0.00 +0.005 A ATOM 32 C LIG 1 9.609 0.980 -0.378 0.00 0.00 +0.023 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 33 ATOM 33 O LIG 1 -4.048 -1.178 -0.213 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.880 -0.154 -0.762 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -5.559 0.635 0.357 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -6.372 1.824 -0.166 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -7.441 1.413 -1.087 0.00 0.00 -0.300 NA BRANCH 37 39 ATOM 38 C LIG 1 -8.884 0.236 0.600 0.00 0.00 +0.020 C ATOM 39 C LIG 1 -8.768 1.326 -0.457 0.00 0.00 +0.081 C ENDBRANCH 37 39 BRANCH 37 40 ATOM 40 C LIG 1 -7.480 2.256 -2.300 0.00 0.00 +0.112 C BRANCH 40 41 ATOM 41 C LIG 1 -7.866 3.734 -2.115 0.00 0.00 +0.171 C BRANCH 41 42 ATOM 42 O LIG 1 -7.768 4.411 -3.366 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 -8.004 5.338 -3.204 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 15