REMARK Name = BDB061948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.713 -2.381 -0.592 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.101 -1.136 -0.840 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.790 0.179 -0.636 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -0.213 -1.179 -1.285 0.00 0.00 +0.172 A ATOM 5 O LIG 1 -0.992 -0.089 -1.548 0.00 0.00 -0.447 OA ATOM 6 C LIG 1 -2.224 -0.702 -2.002 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.163 -2.150 -1.942 0.00 0.00 -0.446 OA ATOM 8 C LIG 1 -2.418 -0.324 -3.476 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -0.885 -2.361 -1.515 0.00 0.00 +0.181 A ATOM 10 C LIG 1 -0.278 -3.582 -1.308 0.00 0.00 +0.064 A ATOM 11 BR LIG 1 -1.186 -5.204 -1.624 0.00 0.00 -0.046 Br ATOM 12 C LIG 1 1.037 -3.595 -0.845 0.00 0.00 +0.032 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.412 -0.217 -1.121 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -3.257 -0.614 0.353 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -4.512 -0.294 1.173 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -5.356 0.890 0.636 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -4.407 1.905 -0.026 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -3.639 1.304 -1.212 0.00 0.00 +0.012 C BRANCH 16 19 ATOM 19 N LIG 1 -6.193 1.470 1.719 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -7.128 0.481 2.274 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -6.960 2.640 1.278 0.00 0.00 +0.104 C ENDBRANCH 16 19 ENDBRANCH 6 13 BRANCH 1 24 ATOM 22 N LIG 1 3.328 -1.853 1.117 0.00 0.00 -0.307 N ATOM 23 H LIG 1 2.594 -1.313 1.562 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 3.094 -2.499 -0.070 0.00 0.00 +0.245 C ATOM 25 O LIG 1 3.919 -3.170 -0.677 0.00 0.00 -0.270 OA BRANCH 22 26 ATOM 26 C LIG 1 4.644 -1.764 1.709 0.00 0.00 +0.145 C BRANCH 26 33 ATOM 27 C LIG 1 6.761 3.551 0.658 0.00 0.00 +0.063 C ATOM 28 C LIG 1 6.277 2.148 0.853 0.00 0.00 +0.016 A ATOM 29 N LIG 1 5.264 1.954 1.758 0.00 0.00 -0.326 N ATOM 30 H LIG 1 4.870 2.742 2.257 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 4.702 0.737 2.044 0.00 0.00 +0.254 A ATOM 32 O LIG 1 3.771 0.636 2.840 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 5.264 -0.453 1.323 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.262 -0.254 0.432 0.00 0.00 -0.039 A ATOM 35 C LIG 1 6.926 -1.324 -0.390 0.00 0.00 +0.044 C ATOM 36 C LIG 1 6.773 1.090 0.196 0.00 0.00 +0.024 A ENDBRANCH 26 33 ENDBRANCH 22 26 ENDBRANCH 1 24 TORSDOF 5