REMARK Name = BDB038770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.394 -1.328 -1.522 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.810 -0.856 -0.723 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.008 -1.205 -2.747 0.00 0.00 +0.231 C ATOM 4 O LIG 1 0.468 -1.512 -3.808 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.022 -1.649 -1.381 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 C LIG 1 -1.613 -0.625 -0.386 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.989 -0.559 -0.363 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.490 -1.364 -0.725 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -0.894 0.079 0.324 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.686 0.159 0.709 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 C LIG 1 -4.110 -0.906 1.738 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.268 -2.091 1.444 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -4.340 -0.469 3.009 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -4.695 -1.140 3.678 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -4.425 0.515 3.235 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -4.913 0.891 0.147 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.531 1.872 1.116 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.764 1.595 1.722 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.320 2.493 2.634 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.652 3.675 2.947 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.428 3.962 2.346 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.869 3.067 1.434 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.290 -3.113 -0.955 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -0.758 -4.106 -1.994 0.00 0.00 +0.010 C BRANCH 23 26 ATOM 25 C LIG 1 0.655 -3.508 0.746 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -0.842 -3.488 0.476 0.00 0.00 +0.002 C ENDBRANCH 23 26 ENDBRANCH 5 23 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 2.448 -0.653 -2.672 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 N LIG 1 3.168 -0.983 -3.926 0.00 0.00 -0.320 NA ATOM 29 H LIG 1 3.143 -1.998 -4.040 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 2.591 -0.646 -4.703 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.399 0.867 -2.423 0.00 0.00 +0.063 C BRANCH 31 32 ATOM 32 C LIG 1 3.507 1.336 -1.509 0.00 0.00 -0.045 A ATOM 33 C LIG 1 3.245 1.630 -0.164 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.277 2.053 0.678 0.00 0.00 +0.028 A ATOM 35 C LIG 1 5.580 2.179 0.195 0.00 0.00 +0.068 A ATOM 36 C LIG 1 5.840 1.900 -1.148 0.00 0.00 +0.028 A ATOM 37 C LIG 1 4.814 1.472 -1.994 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 N LIG 1 6.613 2.611 1.038 0.00 0.00 -0.215 NA ATOM 39 C LIG 1 7.290 1.734 1.698 0.00 0.00 +0.193 C BRANCH 39 40 ATOM 40 N LIG 1 8.297 2.123 2.512 0.00 0.00 -0.370 N ATOM 41 H LIG 1 8.248 1.672 3.417 0.00 0.00 +0.159 HD ATOM 42 H LIG 1 8.279 3.134 2.616 0.00 0.00 +0.159 HD ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 N LIG 1 7.163 0.386 1.731 0.00 0.00 -0.370 N ATOM 44 H LIG 1 8.064 -0.078 1.710 0.00 0.00 +0.159 HD ATOM 45 H LIG 1 6.562 0.029 0.995 0.00 0.00 +0.159 HD ENDBRANCH 39 43 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 3 27 TORSDOF 15