REMARK Name = BDB012846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 2.076 0.195 0.00 0.00 +0.264 C ATOM 2 N LIG 1 0.912 1.733 -0.678 0.00 0.00 -0.296 N ATOM 3 C LIG 1 0.931 0.679 -1.688 0.00 0.00 +0.117 C ATOM 4 C LIG 1 2.420 0.414 -1.914 0.00 0.00 +0.057 C ATOM 5 C LIG 1 3.000 1.833 -1.784 0.00 0.00 +0.030 C ATOM 6 C LIG 1 2.141 2.500 -0.712 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.134 3.187 0.722 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -2.879 -0.122 1.056 0.00 0.00 +0.066 A ATOM 9 N LIG 1 -1.866 -0.999 1.039 0.00 0.00 -0.178 NA ATOM 10 N LIG 1 -0.792 -0.246 0.748 0.00 0.00 -0.272 N ATOM 11 H LIG 1 0.126 -0.685 0.721 0.00 0.00 +0.189 HD ATOM 12 C LIG 1 -1.082 1.068 0.498 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -2.435 1.185 0.742 0.00 0.00 +0.057 A BRANCH 8 15 ATOM 14 C LIG 1 -4.815 -1.566 0.373 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.279 -0.555 1.387 0.00 0.00 +0.033 C ATOM 16 C LIG 1 -4.380 -1.111 2.809 0.00 0.00 +0.014 C ENDBRANCH 8 15 ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 C LIG 1 3.021 -0.562 -0.915 0.00 0.00 +0.049 A ATOM 18 N LIG 1 2.266 -0.984 0.128 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 2.851 -1.847 0.980 0.00 0.00 +0.221 A ATOM 20 N LIG 1 4.100 -2.322 0.889 0.00 0.00 -0.244 NA ATOM 21 C LIG 1 4.813 -1.883 -0.161 0.00 0.00 +0.114 A ATOM 22 C LIG 1 4.323 -1.000 -1.097 0.00 0.00 +0.043 A ENDBRANCH 4 17 TORSDOF 3