REMARK Name = BDB030697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.873 1.471 -0.615 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.222 0.214 -0.572 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.831 0.135 -0.472 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.069 1.310 -0.400 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.710 2.558 -0.435 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -3.101 2.636 -0.542 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -9.006 3.193 -0.527 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.627 3.376 -0.972 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.679 3.407 0.163 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.963 2.072 0.468 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.288 1.491 -0.725 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.742 2.065 -2.018 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.259 2.344 -1.966 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.345 1.254 -0.291 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.100 2.382 -0.226 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.374 2.034 -0.124 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.443 0.664 -0.124 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.167 0.155 -0.232 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.690 -0.080 -0.029 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.802 0.728 0.088 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.649 1.721 -0.059 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.735 -1.304 -0.061 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.145 0.193 0.005 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.156 1.151 0.629 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.606 0.679 0.460 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.886 -0.638 1.044 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 10.248 -1.113 0.709 0.00 0.00 +0.112 C ATOM 28 C LIG 1 11.265 -0.908 1.842 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.904 -1.581 3.055 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.489 -1.770 3.193 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.677 -0.659 2.510 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.081 -0.905 -0.645 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -5.052 -0.603 -0.688 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.761 -2.243 -0.549 0.00 0.00 +0.252 C ATOM 35 O LIG 1 -2.643 -2.684 -0.296 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.902 -3.197 -0.707 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -4.895 -4.469 -0.101 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -6.007 -5.299 -0.276 0.00 0.00 +0.063 A ATOM 39 C LIG 1 -7.082 -4.827 -1.007 0.00 0.00 +0.131 A ATOM 40 CL LIG 1 -8.481 -5.789 -1.242 0.00 0.00 -0.062 Cl ATOM 41 N LIG 1 -7.127 -3.618 -1.599 0.00 0.00 -0.243 NA ATOM 42 C LIG 1 -6.028 -2.842 -1.449 0.00 0.00 +0.127 A BRANCH 37 43 ATOM 43 N LIG 1 -3.758 -5.013 0.515 0.00 0.00 -0.357 N ATOM 44 H LIG 1 -3.005 -4.335 0.677 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -3.909 -5.656 1.283 0.00 0.00 +0.142 HD ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10