REMARK Name = BDB027115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 -0.449 2.098 0.00 0.00 +0.186 C ATOM 2 O LIG 1 1.904 -0.691 3.171 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.464 0.445 -0.390 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -3.543 -0.321 0.781 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.352 -0.582 1.477 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.097 -0.118 1.060 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.128 -0.596 2.013 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.844 -1.292 2.975 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -1.060 0.677 -0.108 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -2.166 -1.282 2.644 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -2.904 -1.717 3.181 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -2.237 0.952 -0.817 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 -5.680 -0.171 -1.189 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -5.515 -1.078 -0.775 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -4.677 0.775 -1.187 0.00 0.00 +0.244 C ATOM 16 O LIG 1 -4.739 1.827 -1.811 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -6.903 0.013 -1.948 0.00 0.00 +0.138 C BRANCH 17 19 ATOM 18 C LIG 1 -8.454 -0.300 0.037 0.00 0.00 +0.042 C ATOM 19 C LIG 1 -8.082 0.605 -1.140 0.00 0.00 +0.076 C ATOM 20 C LIG 1 -7.803 2.026 -0.645 0.00 0.00 +0.042 C BRANCH 19 21 ATOM 21 O LIG 1 -9.232 0.654 -1.998 0.00 0.00 -0.388 OA ATOM 22 H LIG 1 -9.060 1.327 -2.681 0.00 0.00 +0.210 HD ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 C LIG 1 2.159 0.036 0.875 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 2.039 -0.813 -0.384 0.00 0.00 -0.023 A ATOM 25 C LIG 1 1.723 -2.182 -0.350 0.00 0.00 +0.005 A ATOM 26 C LIG 1 1.632 -2.921 -1.532 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.870 -2.310 -2.761 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.209 -0.961 -2.812 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.299 -0.220 -1.633 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 N LIG 1 3.579 0.312 1.253 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 3.556 0.743 2.180 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 4.425 -0.889 1.339 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 5.812 -0.566 1.922 0.00 0.00 +0.050 C BRANCH 33 34 ATOM 34 C LIG 1 6.678 0.269 1.007 0.00 0.00 -0.046 A ATOM 35 C LIG 1 7.358 -0.326 -0.064 0.00 0.00 +0.005 A ATOM 36 C LIG 1 8.148 0.446 -0.920 0.00 0.00 +0.019 A ATOM 37 C LIG 1 8.263 1.824 -0.715 0.00 0.00 +0.052 A ATOM 38 C LIG 1 7.585 2.425 0.349 0.00 0.00 +0.019 A ATOM 39 C LIG 1 6.796 1.651 1.204 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 9.070 2.617 -1.594 0.00 0.00 +0.099 C ATOM 41 N LIG 1 9.725 3.259 -2.306 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 12