REMARK Name = BDB045025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.597 0.757 0.823 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.236 -0.199 1.410 0.00 0.00 +0.220 C ATOM 3 O LIG 1 -0.122 -0.536 2.592 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.362 -0.784 0.557 0.00 0.00 +0.091 C ATOM 5 C LIG 1 -2.583 0.142 0.585 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -3.747 -0.477 -0.194 0.00 0.00 +0.087 C ATOM 7 C LIG 1 -4.031 -1.915 0.296 0.00 0.00 +0.103 C ATOM 8 N LIG 1 -2.841 -2.776 0.291 0.00 0.00 -0.314 NA ATOM 9 H LIG 1 -2.531 -2.905 -0.673 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.756 -2.175 1.080 0.00 0.00 +0.093 C BRANCH 6 11 ATOM 11 N LIG 1 -4.930 0.367 -0.088 0.00 0.00 -0.311 N ATOM 12 H LIG 1 -5.181 0.719 0.829 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -5.915 0.338 -1.055 0.00 0.00 +0.214 C ATOM 14 O LIG 1 -5.814 -0.301 -2.096 0.00 0.00 -0.276 OA BRANCH 13 15 ATOM 15 C LIG 1 -7.137 1.158 -0.676 0.00 0.00 +0.098 C BRANCH 15 16 ATOM 16 C LIG 1 -8.103 1.394 -1.847 0.00 0.00 -0.008 C ATOM 17 C LIG 1 -9.447 1.905 -1.324 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -7.525 2.394 -2.851 0.00 0.00 +0.008 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 0.450 1.247 -0.529 0.00 0.00 +0.077 C ATOM 20 C LIG 1 0.765 0.380 -1.724 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.622 1.566 -1.427 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 1.577 1.429 1.685 0.00 0.00 +0.145 C BRANCH 22 29 ATOM 23 N LIG 1 4.501 -0.828 1.765 0.00 0.00 -0.346 N ATOM 24 C LIG 1 5.149 0.336 1.409 0.00 0.00 +0.049 A ATOM 25 C LIG 1 4.173 1.336 1.330 0.00 0.00 +0.005 A ATOM 26 C LIG 1 4.577 2.645 0.986 0.00 0.00 +0.010 A ATOM 27 C LIG 1 5.925 2.914 0.725 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.873 1.900 0.803 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.905 0.738 1.638 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.504 0.597 1.148 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.161 -0.590 1.924 0.00 0.00 +0.092 A BRANCH 23 32 ATOM 32 C LIG 1 5.118 -2.127 1.981 0.00 0.00 +0.124 C BRANCH 32 33 ATOM 33 C LIG 1 4.902 -3.099 0.820 0.00 0.00 +0.049 C BRANCH 33 34 ATOM 34 C LIG 1 5.626 -2.689 -0.457 0.00 0.00 +0.161 C BRANCH 34 36 ATOM 35 C LIG 1 7.754 -2.243 -1.360 0.00 0.00 +0.193 C ATOM 36 O LIG 1 7.030 -2.654 -0.206 0.00 0.00 -0.383 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11