REMARK Name = BDB031185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.571 -0.912 -1.720 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.713 -1.663 -0.939 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -2.100 -1.350 0.356 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -1.576 -2.695 0.867 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -1.264 -3.468 -0.409 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.384 -3.024 -1.345 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.126 -1.424 -2.698 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.987 -0.359 0.203 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -0.957 0.821 0.908 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -1.674 1.148 1.547 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.162 1.507 0.530 0.00 0.00 +0.117 A ATOM 12 C LIG 1 0.808 0.700 -0.390 0.00 0.00 +0.143 A ATOM 13 N LIG 1 0.072 -0.459 -0.575 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 2.039 0.997 -1.136 0.00 0.00 +0.267 C ATOM 15 N LIG 1 3.044 1.711 -0.462 0.00 0.00 -0.293 N ATOM 16 C LIG 1 3.406 1.364 0.919 0.00 0.00 +0.127 C ATOM 17 C LIG 1 4.477 0.247 0.954 0.00 0.00 +0.124 C ATOM 18 N LIG 1 5.646 0.620 0.114 0.00 0.00 -0.327 N ATOM 19 C LIG 1 5.271 0.981 -1.277 0.00 0.00 +0.124 C ATOM 20 C LIG 1 4.212 2.101 -1.258 0.00 0.00 +0.127 C ATOM 21 O LIG 1 2.167 0.664 -2.314 0.00 0.00 -0.268 OA BRANCH 18 22 ATOM 22 C LIG 1 6.749 -0.235 0.290 0.00 0.00 +0.030 A ATOM 23 C LIG 1 7.295 -1.020 -0.736 0.00 0.00 +0.023 A ATOM 24 C LIG 1 8.398 -1.854 -0.509 0.00 0.00 +0.002 A ATOM 25 C LIG 1 8.985 -1.913 0.750 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.473 -1.134 1.781 0.00 0.00 +0.002 A ATOM 27 C LIG 1 7.372 -0.305 1.549 0.00 0.00 +0.023 A ENDBRANCH 18 22 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 -1.295 -4.865 -0.163 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -0.492 -5.087 0.340 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -3.795 0.571 -1.376 0.00 0.00 +0.146 C BRANCH 30 34 ATOM 31 C LIG 1 -5.698 0.673 1.763 0.00 0.00 +0.255 A ATOM 32 N LIG 1 -4.691 1.516 2.003 0.00 0.00 -0.040 NA ATOM 33 O LIG 1 -3.967 1.555 0.825 0.00 0.00 -0.355 OA ATOM 34 C LIG 1 -4.520 0.696 -0.080 0.00 0.00 +0.153 A ATOM 35 C LIG 1 -5.636 0.115 0.478 0.00 0.00 +0.115 A BRANCH 31 37 ATOM 36 C LIG 1 -6.537 1.166 3.882 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -6.631 0.385 2.697 0.00 0.00 -0.478 OA ENDBRANCH 31 37 ENDBRANCH 30 34 BRANCH 30 38 ATOM 38 C LIG 1 -4.468 1.366 -2.532 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.236 2.874 -2.369 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -5.967 1.103 -2.718 0.00 0.00 +0.008 C ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 8