REMARK Name = BDB053591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.654 1.090 0.908 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.184 1.158 -0.426 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.563 0.485 -0.311 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.417 0.738 -1.476 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.810 0.806 -1.448 0.00 0.00 +0.219 C ATOM 6 O LIG 1 4.439 1.213 -2.426 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.751 1.001 -2.751 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.401 0.305 -2.833 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.546 0.760 -1.722 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.523 0.399 -0.151 0.00 0.00 +0.079 C ATOM 11 C LIG 1 6.065 0.511 -0.242 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.596 -0.911 -0.122 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.566 -1.595 0.781 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.240 -1.063 0.242 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.634 -3.055 0.703 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 4.887 -3.462 1.266 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 6.509 -3.376 1.120 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.617 -1.541 -1.401 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.352 -2.468 -1.231 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.383 -0.161 1.791 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -0.839 -1.485 1.539 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -0.491 -2.510 2.457 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -0.911 -3.768 2.242 0.00 0.00 -0.205 F ATOM 24 C LIG 1 0.279 -2.284 3.589 0.00 0.00 +0.039 A ATOM 25 C LIG 1 0.737 -1.008 3.843 0.00 0.00 +0.003 A ATOM 26 C LIG 1 0.411 0.026 2.961 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -1.642 -1.918 0.387 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -1.027 -2.513 -0.729 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -1.783 -3.000 -1.806 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -1.105 -3.586 -3.009 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.176 -2.886 -1.765 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -3.805 -2.338 -0.649 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.044 -1.876 0.426 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -0.168 2.243 1.661 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -0.427 3.048 1.181 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -2.159 1.408 0.695 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -2.964 1.563 1.999 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C LIG 1 -4.442 1.830 1.727 0.00 0.00 +0.107 C BRANCH 38 40 ATOM 39 C LIG 1 -5.667 3.364 0.248 0.00 0.00 +0.400 C ATOM 40 N LIG 1 -4.655 3.127 1.128 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -4.291 3.955 1.579 0.00 0.00 +0.152 HD ATOM 42 O LIG 1 -6.386 2.517 -0.257 0.00 0.00 -0.226 OA BRANCH 39 44 ATOM 43 C LIG 1 -6.786 5.070 -0.883 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -5.752 4.699 0.030 0.00 0.00 -0.454 OA ENDBRANCH 39 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12