REMARK Name = BDB059747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.159 -0.755 1.809 0.00 0.00 +0.164 C ATOM 2 C LIG 1 1.984 0.518 1.505 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.178 1.831 1.648 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.134 1.812 2.764 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.122 0.972 2.472 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.376 1.833 2.280 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -3.294 0.937 1.458 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.336 0.197 0.521 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.081 0.136 1.275 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.124 -0.802 0.966 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.259 -1.615 0.048 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.777 -2.514 2.493 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.910 -1.985 1.569 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.685 -2.485 0.713 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.021 -1.946 3.560 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 3.490 -3.827 2.066 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 4.292 -4.325 3.207 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 4.480 -3.528 3.826 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 5.553 -4.909 2.774 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.494 -5.354 2.627 0.00 0.00 +0.006 C ATOM 21 C LIG 1 2.516 -4.917 1.584 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.138 1.004 -0.788 0.00 0.00 +0.237 C ATOM 23 N LIG 1 -2.594 0.468 -1.984 0.00 0.00 -0.288 N ATOM 24 O LIG 1 -1.585 2.110 -0.745 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.997 -0.929 -2.154 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -4.378 -1.297 -1.643 0.00 0.00 +0.059 A ATOM 27 N LIG 1 -5.162 -0.332 -1.106 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 -6.389 -0.687 -0.665 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -6.877 -1.980 -0.712 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -6.062 -2.968 -1.252 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -4.798 -2.627 -1.725 0.00 0.00 +0.025 A ENDBRANCH 25 26 ENDBRANCH 23 25 BRANCH 23 32 ATOM 32 C LIG 1 -2.659 1.347 -3.155 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 C LIG 1 -4.015 1.998 -3.356 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -4.189 3.252 -2.864 0.00 0.00 -0.258 NA ATOM 35 C LIG 1 -5.401 3.825 -3.022 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -6.465 3.217 -3.665 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -6.274 1.941 -4.177 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -5.035 1.321 -4.024 0.00 0.00 +0.025 A ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 2.645 0.445 0.114 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 3.521 1.568 -0.159 0.00 0.00 -0.311 N ATOM 41 H LIG 1 3.929 2.062 0.624 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.146 1.673 -1.387 0.00 0.00 +0.244 C ATOM 43 O LIG 1 3.978 0.876 -2.302 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 5.107 2.799 -1.537 0.00 0.00 +0.037 A ATOM 45 C LIG 1 6.196 2.638 -2.402 0.00 0.00 +0.013 A ATOM 46 C LIG 1 7.119 3.673 -2.568 0.00 0.00 +0.001 A ATOM 47 C LIG 1 6.949 4.874 -1.879 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.854 5.047 -1.030 0.00 0.00 +0.001 A ATOM 49 C LIG 1 4.930 4.013 -0.859 0.00 0.00 +0.013 A ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12