REMARK Name = BDB018114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 -0.350 -1.124 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.821 0.380 -0.542 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -1.475 1.419 -1.333 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -2.992 1.349 -1.196 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -3.462 1.472 0.263 0.00 0.00 +0.063 C ATOM 6 C LIG 1 -2.316 1.220 1.261 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -1.375 0.116 0.786 0.00 0.00 +0.108 C ATOM 8 O LIG 1 0.592 -0.129 -2.276 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.623 0.508 0.522 0.00 0.00 +0.166 C ATOM 10 O LIG 1 -4.465 -0.527 1.169 0.00 0.00 -0.292 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.984 0.805 -0.034 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -6.974 -0.183 0.089 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -8.264 0.038 -0.412 0.00 0.00 +0.059 A ATOM 14 C LIG 1 -8.566 1.252 -1.037 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -7.587 2.238 -1.159 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.301 2.017 -0.659 0.00 0.00 +0.011 A BRANCH 13 17 ATOM 17 C LIG 1 -9.337 -0.980 -0.305 0.00 0.00 +0.337 C ATOM 18 O LIG 1 -10.479 -0.853 -0.708 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -8.929 -2.107 0.301 0.00 0.00 -0.477 OA ATOM 20 H LIG 1 -9.723 -2.681 0.304 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 21 ATOM 21 C LIG 1 0.875 -1.460 -0.319 0.00 0.00 +0.102 C BRANCH 21 23 ATOM 22 C LIG 1 2.837 -2.409 0.890 0.00 0.00 +0.012 C ATOM 23 C LIG 1 2.317 -1.141 0.179 0.00 0.00 -0.020 C ATOM 24 C LIG 1 2.284 0.005 1.206 0.00 0.00 +0.012 C BRANCH 23 25 ATOM 25 C LIG 1 3.230 -0.764 -1.021 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 C LIG 1 4.711 -0.703 -0.704 0.00 0.00 +0.111 A ATOM 27 N LIG 1 5.428 -1.841 -0.963 0.00 0.00 -0.310 N ATOM 28 H LIG 1 4.983 -2.656 -1.361 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 6.772 -1.957 -0.721 0.00 0.00 +0.259 A ATOM 30 O LIG 1 7.390 -2.988 -0.958 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 7.420 -0.763 -0.155 0.00 0.00 +0.065 A ATOM 32 C LIG 1 6.614 0.355 0.077 0.00 0.00 +0.078 A ATOM 33 C LIG 1 7.204 1.502 0.614 0.00 0.00 +0.028 A ATOM 34 C LIG 1 8.571 1.527 0.910 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.362 0.402 0.672 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.788 -0.751 0.137 0.00 0.00 +0.015 A ATOM 37 N LIG 1 5.238 0.368 -0.205 0.00 0.00 -0.234 NA ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8