REMARK Name = BDB016841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.396 0.962 -0.217 0.00 0.00 -0.252 N ATOM 2 C LIG 1 2.499 -0.092 0.380 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.201 0.334 -0.173 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.296 1.410 -0.989 0.00 0.00 +0.150 A ATOM 5 N LIG 1 0.087 1.779 -1.464 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.770 0.910 -0.932 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -0.117 -0.010 -0.105 0.00 0.00 -0.323 N ATOM 8 C LIG 1 2.664 1.852 -1.072 0.00 0.00 +0.272 C ATOM 9 O LIG 1 3.066 2.804 -1.723 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 7.222 -0.567 2.568 0.00 0.00 +0.047 C ATOM 11 C LIG 1 6.684 0.303 1.463 0.00 0.00 -0.004 A ATOM 12 C LIG 1 7.518 1.207 0.733 0.00 0.00 +0.164 A ATOM 13 N LIG 1 6.932 1.989 -0.244 0.00 0.00 -0.285 N ATOM 14 C LIG 1 7.959 2.752 -0.755 0.00 0.00 +0.135 A ATOM 15 N LIG 1 9.080 2.448 -0.131 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 7.798 3.748 -1.838 0.00 0.00 +0.088 C ATOM 17 C LIG 1 5.582 1.932 -0.572 0.00 0.00 +0.118 A ATOM 18 C LIG 1 4.757 1.081 0.074 0.00 0.00 +0.055 A ATOM 19 N LIG 1 8.802 1.477 0.803 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 5.369 0.262 1.136 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 -2.185 0.914 -1.111 0.00 0.00 -0.006 C ATOM 22 C LIG 1 -2.933 -0.027 -2.037 0.00 0.00 +0.057 C ATOM 23 C LIG 1 -4.304 0.531 -2.421 0.00 0.00 +0.114 C ATOM 24 N LIG 1 -4.985 1.020 -1.227 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -5.762 0.114 -0.514 0.00 0.00 +0.303 C ATOM 26 N LIG 1 -6.427 0.671 0.549 0.00 0.00 -0.294 N ATOM 27 H LIG 1 -6.715 1.619 0.351 0.00 0.00 +0.151 HD ATOM 28 O LIG 1 -5.850 -1.070 -0.822 0.00 0.00 -0.253 OA ATOM 29 C LIG 1 -4.332 2.167 -0.604 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -2.850 1.925 -0.506 0.00 0.00 -0.001 C BRANCH 26 31 ATOM 31 C LIG 1 -7.332 -0.073 1.441 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.556 -0.599 0.672 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -7.817 0.903 2.530 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -6.603 -1.235 2.136 0.00 0.00 +0.031 C ENDBRANCH 26 31 ENDBRANCH 6 21 BRANCH 2 35 ATOM 35 C LIG 1 2.868 -1.510 -0.025 0.00 0.00 -0.021 A ATOM 36 C LIG 1 2.894 -2.528 0.944 0.00 0.00 +0.007 A ATOM 37 C LIG 1 3.219 -3.841 0.591 0.00 0.00 +0.020 A ATOM 38 C LIG 1 3.514 -4.149 -0.734 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 3.909 -5.766 -1.166 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 3.487 -3.158 -1.710 0.00 0.00 +0.020 A ATOM 41 C LIG 1 3.164 -1.845 -1.359 0.00 0.00 +0.007 A ENDBRANCH 2 35 BRANCH 7 42 ATOM 42 C LIG 1 -0.637 -1.095 0.722 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -1.884 -0.758 1.542 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -0.805 -2.395 -0.064 0.00 0.00 +0.030 C ENDBRANCH 7 42 TORSDOF 5