REMARK Name = BDB039536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.763 -2.256 0.317 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -2.035 -2.853 1.437 0.00 0.00 +0.086 C ATOM 3 C LIG 1 -0.604 -2.299 1.505 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -0.027 -1.964 0.110 0.00 0.00 +0.036 C ATOM 5 C LIG 1 1.469 -2.009 0.127 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.331 -3.108 0.119 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.707 -2.882 0.199 0.00 0.00 +0.136 A ATOM 8 C LIG 1 4.167 -1.579 0.289 0.00 0.00 +0.080 A ATOM 9 C LIG 1 5.537 -1.070 0.391 0.00 0.00 +0.251 C ATOM 10 O LIG 1 6.545 -1.744 0.466 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 5.451 0.318 0.386 0.00 0.00 -0.281 N ATOM 12 C LIG 1 4.069 0.785 0.428 0.00 0.00 +0.148 C ATOM 13 C LIG 1 3.306 -0.482 0.301 0.00 0.00 +0.027 A ATOM 14 F LIG 1 4.546 -3.924 0.191 0.00 0.00 -0.205 F ATOM 15 C LIG 1 1.961 -0.709 0.211 0.00 0.00 +0.130 A ATOM 16 O LIG 1 0.995 0.254 0.213 0.00 0.00 -0.490 OA ATOM 17 C LIG 1 -0.193 -0.458 -0.225 0.00 0.00 +0.240 C ATOM 18 C LIG 1 -0.678 -2.858 -0.948 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -2.203 -2.680 -0.978 0.00 0.00 +0.086 C ENDROOT BRANCH 11 20 ATOM 20 C LIG 1 6.591 1.160 0.729 0.00 0.00 +0.163 C ATOM 21 C LIG 1 6.622 1.512 2.226 0.00 0.00 +0.240 C ATOM 22 O LIG 1 5.907 0.993 3.079 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 7.523 2.492 2.579 0.00 0.00 -0.255 N ATOM 24 H LIG 1 7.517 2.731 3.562 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 7.961 3.498 1.755 0.00 0.00 +0.219 C ATOM 26 O LIG 1 8.400 4.548 2.215 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 7.886 3.234 0.269 0.00 0.00 +0.098 C ATOM 28 C LIG 1 6.631 2.450 -0.085 0.00 0.00 +0.041 C ENDBRANCH 11 20 BRANCH 1 29 ATOM 29 C LIG 1 -4.205 -2.537 0.406 0.00 0.00 +0.119 C BRANCH 29 32 ATOM 30 C LIG 1 -5.776 0.442 -1.422 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -5.020 -0.326 -0.524 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -5.027 -1.731 -0.578 0.00 0.00 -0.033 A ATOM 33 C LIG 1 -5.810 -2.369 -1.548 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.566 -1.617 -2.447 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.548 -0.222 -2.385 0.00 0.00 +0.008 A BRANCH 30 40 ATOM 36 C LIG 1 -5.469 5.125 0.208 0.00 0.00 +0.172 C ATOM 37 N LIG 1 -5.623 3.959 -0.628 0.00 0.00 -0.274 N ATOM 38 N LIG 1 -5.915 4.114 -1.932 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 -5.997 2.858 -2.381 0.00 0.00 +0.142 A ATOM 40 C LIG 1 -5.761 1.895 -1.372 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -5.522 2.654 -0.244 0.00 0.00 +0.116 A ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 4