REMARK Name = BDB053695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 -0.106 0.751 0.00 0.00 +0.037 A ATOM 2 N LIG 1 -1.593 -1.161 0.263 0.00 0.00 -0.340 N ATOM 3 C LIG 1 -0.821 -2.332 0.160 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.526 -1.956 0.577 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.509 -2.862 0.620 0.00 0.00 +0.096 A ATOM 6 N LIG 1 1.244 -4.156 0.243 0.00 0.00 -0.328 N ATOM 7 H LIG 1 1.976 -4.856 0.272 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 0.008 -4.601 -0.171 0.00 0.00 +0.251 A ATOM 9 O LIG 1 -0.196 -5.763 -0.502 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.087 -3.594 -0.198 0.00 0.00 +0.096 A ATOM 11 C LIG 1 0.522 -0.554 0.927 0.00 0.00 +0.067 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 1.668 0.203 1.463 0.00 0.00 +0.249 C ATOM 13 N LIG 1 2.708 0.471 0.591 0.00 0.00 -0.295 N ATOM 14 C LIG 1 3.884 1.177 1.101 0.00 0.00 +0.126 C ATOM 15 C LIG 1 5.129 0.923 0.223 0.00 0.00 +0.068 C ATOM 16 C LIG 1 6.345 1.659 0.776 0.00 0.00 +0.025 C ATOM 17 N LIG 1 4.954 1.306 -1.194 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 5.501 0.672 -1.776 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 3.544 1.285 -1.617 0.00 0.00 +0.100 C ATOM 20 C LIG 1 2.651 0.283 -0.865 0.00 0.00 +0.123 C ATOM 21 O LIG 1 1.665 0.551 2.643 0.00 0.00 -0.270 OA ENDBRANCH 11 12 BRANCH 2 22 ATOM 22 C LIG 1 -3.060 -1.098 0.139 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -3.743 -1.891 1.260 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -5.267 -1.768 1.198 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -5.825 -1.717 -0.225 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.856 -2.288 -1.252 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.539 -1.509 -1.268 0.00 0.00 +0.025 C ENDBRANCH 2 22 BRANCH 1 28 ATOM 28 C LIG 1 -1.208 1.298 1.061 0.00 0.00 +0.089 C BRANCH 28 31 ATOM 29 C LIG 1 -1.614 1.720 -1.925 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -0.697 2.587 -1.112 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -0.504 2.393 0.274 0.00 0.00 -0.036 A ATOM 32 C LIG 1 0.374 3.253 0.963 0.00 0.00 +0.004 A ATOM 33 C LIG 1 1.063 4.270 0.301 0.00 0.00 +0.003 A ATOM 34 C LIG 1 0.885 4.445 -1.065 0.00 0.00 +0.038 A ATOM 35 C LIG 1 0.017 3.608 -1.756 0.00 0.00 +0.127 A ATOM 36 F LIG 1 -0.126 3.793 -3.077 0.00 0.00 -0.205 F ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 4