REMARK Name = BDB018643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.853 0.668 -0.385 0.00 0.00 +0.222 A ATOM 2 N LIG 1 -2.093 0.373 0.041 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -3.148 1.039 -0.470 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.956 1.998 -1.445 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.663 2.240 -1.831 0.00 0.00 +0.118 A ATOM 6 N LIG 1 -0.606 1.596 -1.316 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -4.422 0.714 -0.009 0.00 0.00 -0.262 N ATOM 8 C LIG 1 -4.820 -0.688 0.192 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -4.481 -1.132 1.636 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -4.131 -2.619 1.749 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -4.974 -3.481 0.819 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.800 -3.097 -0.651 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -4.270 -1.673 -0.855 0.00 0.00 +0.028 C ATOM 14 C LIG 1 -6.370 -0.541 -0.002 0.00 0.00 +0.170 C ATOM 15 N LIG 1 -6.708 0.906 0.129 0.00 0.00 -0.266 NA ATOM 16 C LIG 1 -5.543 1.493 0.102 0.00 0.00 +0.133 C BRANCH 16 17 ATOM 17 C LIG 1 -5.462 2.923 0.287 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -6.467 3.813 -0.042 0.00 0.00 +0.206 A ATOM 19 O LIG 1 -6.110 5.088 0.254 0.00 0.00 -0.470 OA ATOM 20 C LIG 1 -4.876 5.029 0.815 0.00 0.00 +0.195 A ATOM 21 C LIG 1 -4.438 3.728 0.870 0.00 0.00 +0.052 A ENDBRANCH 16 17 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 N LIG 1 0.162 -0.062 0.205 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -0.182 -0.717 0.888 0.00 0.00 +0.156 HD BRANCH 22 27 ATOM 24 C LIG 1 4.346 -0.339 -0.027 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.510 -1.087 0.803 0.00 0.00 +0.136 A ATOM 26 N LIG 1 2.154 -0.995 0.876 0.00 0.00 -0.238 NA ATOM 27 C LIG 1 1.536 -0.101 0.078 0.00 0.00 +0.125 A ATOM 28 C LIG 1 2.270 0.695 -0.785 0.00 0.00 +0.045 A ATOM 29 C LIG 1 3.666 0.573 -0.834 0.00 0.00 +0.028 A BRANCH 24 34 ATOM 30 C LIG 1 9.801 0.051 -0.229 0.00 0.00 +0.105 C ATOM 31 N LIG 1 8.691 -0.894 -0.149 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 7.826 -0.830 -1.345 0.00 0.00 +0.103 C ATOM 33 C LIG 1 6.525 -0.005 -1.196 0.00 0.00 +0.120 C ATOM 34 N LIG 1 5.721 -0.473 -0.053 0.00 0.00 -0.326 N ATOM 35 C LIG 1 6.452 -1.177 1.015 0.00 0.00 +0.120 C ATOM 36 C LIG 1 7.915 -0.681 1.091 0.00 0.00 +0.103 C ENDBRANCH 24 34 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 5