REMARK Name = BDB022813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 1.445 0.649 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.141 0.105 1.152 0.00 0.00 +0.151 C ATOM 3 C LIG 1 -1.087 -0.837 1.110 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.288 0.103 1.370 0.00 0.00 +0.123 C ATOM 5 C LIG 1 -1.870 1.437 0.791 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.057 2.416 1.590 0.00 0.00 +0.016 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.546 -0.403 0.829 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.809 -0.685 -0.490 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.111 -1.159 -0.578 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -5.571 -1.505 -1.856 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -4.744 -1.359 -2.909 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -3.501 -0.893 -2.683 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.639 -1.164 0.742 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -2.951 -0.530 -1.512 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -4.657 -0.694 1.588 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -6.850 -1.980 -2.111 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -7.559 -1.648 -1.471 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -7.065 -1.901 -3.098 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 0.603 0.245 2.499 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 0.455 -0.639 2.894 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -0.958 -1.845 2.123 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -1.684 -2.480 1.973 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 0.240 1.971 -0.634 0.00 0.00 +0.016 C BRANCH 23 24 ATOM 24 C LIG 1 1.550 2.736 -0.413 0.00 0.00 +0.056 C BRANCH 24 31 ATOM 25 C LIG 1 5.681 -1.318 -1.802 0.00 0.00 +0.119 A ATOM 26 N LIG 1 4.651 -0.474 -1.968 0.00 0.00 -0.213 NA ATOM 27 C LIG 1 4.218 0.257 -0.939 0.00 0.00 +0.162 A ATOM 28 C LIG 1 4.824 0.157 0.326 0.00 0.00 +0.019 A ATOM 29 C LIG 1 4.338 0.936 1.383 0.00 0.00 +0.013 A ATOM 30 C LIG 1 3.270 1.792 1.161 0.00 0.00 +0.024 A ATOM 31 C LIG 1 2.722 1.839 -0.111 0.00 0.00 +0.044 A ATOM 32 C LIG 1 5.897 -0.724 0.495 0.00 0.00 +0.015 A ATOM 33 N LIG 1 3.190 1.086 -1.137 0.00 0.00 -0.232 NA ATOM 34 C LIG 1 6.332 -1.472 -0.588 0.00 0.00 +0.044 A BRANCH 25 35 ATOM 35 N LIG 1 6.099 -2.061 -2.912 0.00 0.00 -0.343 N ATOM 36 H LIG 1 7.068 -1.847 -3.126 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 6.025 -3.053 -2.712 0.00 0.00 +0.144 HD ENDBRANCH 25 35 ENDBRANCH 24 31 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8