REMARK Name = BDB053397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.032 -2.699 -0.954 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.038 -2.530 0.011 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.160 -3.278 0.987 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.065 -1.400 -0.188 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.586 -0.863 1.180 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.746 -1.721 1.730 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -4.795 -2.033 0.670 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -4.195 -2.734 -0.462 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.748 -3.587 -0.115 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.186 -1.900 -1.116 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -2.963 0.625 1.206 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.267 1.386 0.139 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -3.595 2.835 0.275 0.00 0.00 +0.251 A ATOM 14 O LIG 1 -3.873 3.479 -0.733 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -3.556 3.347 1.568 0.00 0.00 -0.318 N ATOM 16 C LIG 1 -3.865 4.750 1.788 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -3.228 2.562 2.656 0.00 0.00 +0.089 A ATOM 18 C LIG 1 -2.938 1.264 2.514 0.00 0.00 +0.022 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 0.979 -3.752 -0.866 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.507 -4.331 0.417 0.00 0.00 +0.024 C ATOM 21 C LIG 1 0.645 -5.169 -0.488 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 0.163 -1.761 -2.078 0.00 0.00 +0.145 C BRANCH 22 30 ATOM 23 N LIG 1 2.167 0.888 -0.454 0.00 0.00 -0.346 N ATOM 24 C LIG 1 1.909 1.532 -1.644 0.00 0.00 +0.050 A ATOM 25 C LIG 1 1.148 0.656 -2.437 0.00 0.00 +0.018 A ATOM 26 C LIG 1 0.767 1.108 -3.728 0.00 0.00 +0.027 A ATOM 27 C LIG 1 1.141 2.385 -4.170 0.00 0.00 +0.016 A ATOM 28 C LIG 1 1.890 3.225 -3.356 0.00 0.00 +0.003 A ATOM 29 BR LIG 1 -0.239 0.042 -4.931 0.00 0.00 -0.050 Br ATOM 30 C LIG 1 0.946 -0.547 -1.661 0.00 0.00 -0.004 A ATOM 31 C LIG 1 2.288 2.812 -2.085 0.00 0.00 +0.026 A ATOM 32 C LIG 1 1.606 -0.356 -0.460 0.00 0.00 +0.092 A BRANCH 23 33 ATOM 33 C LIG 1 2.912 1.438 0.669 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 C LIG 1 4.414 1.231 0.518 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 5.164 1.778 1.728 0.00 0.00 +0.161 C BRANCH 35 37 ATOM 36 C LIG 1 7.138 0.447 1.739 0.00 0.00 +0.193 C ATOM 37 O LIG 1 6.575 1.736 1.530 0.00 0.00 -0.383 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 9