REMARK Name = BDB003977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.594 -2.091 3.312 0.00 0.00 +0.154 C ATOM 2 N LIG 1 3.984 -1.317 2.171 0.00 0.00 -0.295 N ATOM 3 C LIG 1 3.168 -0.492 1.367 0.00 0.00 +0.073 A ATOM 4 C LIG 1 4.002 0.045 0.365 0.00 0.00 +0.071 A ATOM 5 C LIG 1 3.529 0.906 -0.603 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.184 1.256 -0.545 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.345 0.734 0.457 0.00 0.00 +0.006 A ATOM 8 N LIG 1 5.304 -0.450 0.557 0.00 0.00 -0.280 N ATOM 9 C LIG 1 1.808 -0.177 1.430 0.00 0.00 -0.022 A ATOM 10 C LIG 1 5.298 -1.314 1.665 0.00 0.00 +0.331 A ATOM 11 O LIG 1 6.259 -1.926 2.108 0.00 0.00 -0.246 OA ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 6.485 -0.200 -0.251 0.00 0.00 +0.178 C ATOM 13 C LIG 1 6.303 -0.716 -1.690 0.00 0.00 +0.242 C ATOM 14 O LIG 1 5.442 -1.534 -2.019 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 7.182 -0.277 -2.663 0.00 0.00 -0.255 N ATOM 16 H LIG 1 6.931 -0.601 -3.589 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.468 0.211 -2.619 0.00 0.00 +0.219 C ATOM 18 O LIG 1 9.093 0.363 -3.668 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.107 0.474 -1.279 0.00 0.00 +0.096 C ATOM 20 C LIG 1 8.387 1.510 -0.429 0.00 0.00 +0.012 C ATOM 21 C LIG 1 6.890 1.278 -0.219 0.00 0.00 +0.035 C ENDBRANCH 8 12 BRANCH 9 22 ATOM 22 C LIG 1 0.892 -0.726 2.498 0.00 0.00 +0.037 C BRANCH 22 23 ATOM 23 C LIG 1 -0.630 -0.572 2.328 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -1.196 -1.457 1.212 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 -2.723 -1.391 1.103 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -3.236 -0.030 0.626 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 -4.752 -0.052 0.422 0.00 0.00 +0.011 C BRANCH 27 28 ATOM 28 C LIG 1 -5.267 1.302 -0.053 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 C LIG 1 -6.764 1.272 -0.220 0.00 0.00 +0.308 C ATOM 30 O LIG 1 -7.548 1.705 0.612 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -7.088 0.684 -1.401 0.00 0.00 -0.459 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.475 0.511 -1.789 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -9.216 -0.405 -0.809 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -8.413 -0.183 -3.158 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -9.179 1.863 -1.955 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 11