REMARK Name = BDB028915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 0.814 0.440 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.624 1.479 -0.737 0.00 0.00 +0.072 A ATOM 3 C LIG 1 1.507 2.215 -0.388 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.763 3.027 -1.268 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.212 3.064 -2.535 0.00 0.00 +0.091 A ATOM 6 N LIG 1 2.334 2.353 -2.971 0.00 0.00 -0.318 N ATOM 7 C LIG 1 2.725 2.479 -4.365 0.00 0.00 +0.152 C ATOM 8 N LIG 1 1.242 2.022 0.937 0.00 0.00 -0.337 N ATOM 9 C LIG 1 3.107 1.526 -2.119 0.00 0.00 +0.261 A ATOM 10 O LIG 1 4.090 0.895 -2.498 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 2.200 1.181 1.456 0.00 0.00 +0.096 A ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 5.695 -3.160 -0.998 0.00 0.00 +0.047 C ATOM 13 C LIG 1 5.494 -2.047 -0.007 0.00 0.00 -0.008 A ATOM 14 C LIG 1 6.333 -1.858 1.107 0.00 0.00 +0.132 A ATOM 15 C LIG 1 6.099 -0.801 2.008 0.00 0.00 +0.079 A ATOM 16 C LIG 1 5.026 0.073 1.772 0.00 0.00 +0.025 A ATOM 17 C LIG 1 4.186 -0.093 0.666 0.00 0.00 -0.015 A ATOM 18 C LIG 1 4.426 -1.156 -0.210 0.00 0.00 +0.015 A BRANCH 15 19 ATOM 19 C LIG 1 6.919 -0.525 3.229 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.626 0.369 4.016 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.013 -1.304 3.457 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.553 -1.157 4.296 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.229 -2.081 2.841 0.00 0.00 +0.145 HD ENDBRANCH 15 19 BRANCH 14 24 ATOM 24 O LIG 1 7.389 -2.711 1.324 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 7.477 -3.316 0.570 0.00 0.00 +0.292 HD ENDBRANCH 14 24 ENDBRANCH 1 17 BRANCH 8 26 ATOM 26 C LIG 1 0.126 2.555 1.705 0.00 0.00 +0.217 C BRANCH 26 27 ATOM 27 C LIG 1 -1.211 1.965 1.289 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.224 0.583 1.213 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.330 0.101 1.287 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -2.174 2.701 1.085 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.316 -0.262 0.892 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.068 -1.621 0.690 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.482 -2.289 0.808 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.136 -2.442 0.381 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.412 -2.008 0.261 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.665 -0.696 0.452 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.633 0.190 0.782 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.984 -0.219 0.357 0.00 0.00 -0.308 N ATOM 39 C LIG 1 -7.031 -1.277 0.309 0.00 0.00 +0.097 C ATOM 40 C LIG 1 -8.335 -0.722 0.895 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -7.248 -1.785 -1.136 0.00 0.00 +0.182 C ATOM 42 O LIG 1 -7.502 -0.709 -2.057 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -6.392 0.202 -2.066 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -6.169 0.826 -0.679 0.00 0.00 +0.135 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7