REMARK Name = BDB049041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.030 -3.961 0.957 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 -1.143 -3.045 1.772 0.00 0.00 +0.307 C ATOM 3 O LIG 1 -0.235 -2.049 1.778 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 -0.257 -0.875 2.614 0.00 0.00 +0.263 C ATOM 5 C LIG 1 0.503 0.225 1.870 0.00 0.00 +0.197 C ATOM 6 C LIG 1 0.326 1.530 2.640 0.00 0.00 +0.237 C ATOM 7 O LIG 1 1.022 1.782 3.632 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -0.636 2.430 2.314 0.00 0.00 -0.308 N ATOM 9 H LIG 1 -0.586 3.234 2.934 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.641 2.535 1.234 0.00 0.00 +0.113 C ATOM 11 C LIG 1 -2.915 1.704 1.514 0.00 0.00 +0.243 C ATOM 12 C LIG 1 -3.316 0.620 0.511 0.00 0.00 +0.338 C ATOM 13 O LIG 1 -3.866 0.878 -0.556 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 -3.167 -0.634 1.034 0.00 0.00 -0.458 OA ATOM 15 C LIG 1 -4.127 -1.604 0.530 0.00 0.00 +0.190 C ATOM 16 C LIG 1 -4.547 -2.500 1.706 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -3.568 -3.563 2.225 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -2.251 -3.031 2.799 0.00 0.00 +0.121 C ENDROOT BRANCH 5 19 ATOM 19 N LIG 1 1.936 -0.072 1.782 0.00 0.00 -0.300 N ATOM 20 H LIG 1 2.408 -0.323 2.647 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.695 0.476 0.773 0.00 0.00 +0.234 C ATOM 22 O LIG 1 2.198 1.128 -0.147 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 4.214 0.227 0.868 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 N LIG 1 4.780 0.605 -0.427 0.00 0.00 -0.302 N ATOM 25 H LIG 1 4.214 1.206 -1.020 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 5.981 0.105 -0.871 0.00 0.00 +0.231 C ATOM 27 O LIG 1 6.680 -0.639 -0.193 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 6.383 0.574 -2.290 0.00 0.00 +0.140 C ATOM 29 N LIG 1 7.718 0.041 -2.653 0.00 0.00 -0.306 NA ATOM 30 H LIG 1 8.230 -0.165 -1.786 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 7.465 -1.212 -3.364 0.00 0.00 +0.081 C ATOM 32 C LIG 1 6.275 -0.867 -4.234 0.00 0.00 +0.017 C ATOM 33 C LIG 1 5.428 0.047 -3.361 0.00 0.00 +0.029 C ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 4.848 1.049 2.009 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 4.885 0.315 3.332 0.00 0.00 -0.045 A ATOM 36 C LIG 1 4.150 0.775 4.434 0.00 0.00 +0.004 A ATOM 37 C LIG 1 4.184 0.083 5.646 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.955 -1.070 5.774 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.701 -1.527 4.688 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.671 -0.838 3.476 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 11 41 ATOM 41 O LIG 1 -4.043 2.609 1.589 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 -4.334 2.742 0.656 0.00 0.00 +0.211 HD ENDBRANCH 11 41 BRANCH 10 43 ATOM 43 C LIG 1 -1.022 2.482 -0.177 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 -1.743 3.306 -1.274 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -1.805 4.811 -0.952 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -2.394 5.626 -2.101 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -1.652 5.383 -3.410 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -1.625 3.900 -3.758 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -1.029 3.073 -2.622 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 10 43 BRANCH 15 50 ATOM 50 C LIG 1 -3.612 -2.305 -0.757 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 N LIG 1 -4.533 -3.085 -1.595 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 -5.808 -2.404 -1.883 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.685 -3.234 -2.835 0.00 0.00 +0.175 C ATOM 54 O LIG 1 -6.941 -4.534 -2.280 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 -5.699 -5.230 -2.095 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -4.767 -4.463 -1.134 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 15 50 TORSDOF 11