REMARK Name = BDB063524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.372 5.259 -1.491 0.00 0.00 +0.066 C ATOM 2 C LIG 1 1.710 3.926 -1.242 0.00 0.00 +0.045 A ATOM 3 N LIG 1 2.325 2.858 -1.655 0.00 0.00 -0.216 NA ATOM 4 C LIG 1 1.704 1.665 -1.428 0.00 0.00 +0.255 A ATOM 5 N LIG 1 0.467 1.587 -0.779 0.00 0.00 -0.189 N ATOM 6 N LIG 1 0.095 0.285 -0.675 0.00 0.00 -0.136 NA ATOM 7 C LIG 1 1.113 -0.345 -1.258 0.00 0.00 +0.211 A ATOM 8 C LIG 1 -0.183 2.746 -0.335 0.00 0.00 +0.111 A ATOM 9 N LIG 1 2.106 0.452 -1.737 0.00 0.00 -0.183 NA ATOM 10 C LIG 1 0.393 3.943 -0.532 0.00 0.00 +0.058 A ENDROOT BRANCH 7 11 ATOM 11 S LIG 1 1.112 -2.079 -1.395 0.00 0.00 -0.080 S BRANCH 11 12 ATOM 12 C LIG 1 2.884 -2.414 -1.572 0.00 0.00 +0.112 C BRANCH 12 13 ATOM 13 C LIG 1 3.642 -2.293 -0.270 0.00 0.00 -0.037 A ATOM 14 C LIG 1 4.452 -1.175 -0.020 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.145 -1.055 1.187 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.030 -2.052 2.152 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 5.879 -1.901 3.641 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 4.229 -3.168 1.922 0.00 0.00 +0.020 A ATOM 19 C LIG 1 3.537 -3.288 0.714 0.00 0.00 +0.006 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 BRANCH 8 20 ATOM 20 S LIG 1 -1.715 2.615 0.479 0.00 0.00 -0.029 S BRANCH 20 21 ATOM 21 C LIG 1 -2.641 2.128 -0.898 0.00 0.00 +0.215 A ATOM 22 N LIG 1 -3.587 1.146 -0.890 0.00 0.00 -0.219 N ATOM 23 N LIG 1 -4.127 1.044 -2.120 0.00 0.00 -0.043 NA ATOM 24 N LIG 1 -3.493 1.947 -2.856 0.00 0.00 -0.022 NA ATOM 25 N LIG 1 -2.567 2.633 -2.108 0.00 0.00 -0.101 NA BRANCH 22 26 ATOM 26 C LIG 1 -4.066 0.305 0.183 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 -3.313 -1.030 0.245 0.00 0.00 +0.107 C BRANCH 27 28 ATOM 28 N LIG 1 -3.733 -1.981 1.290 0.00 0.00 -0.307 NA ATOM 29 C LIG 1 -5.105 -2.448 1.122 0.00 0.00 +0.104 C ATOM 30 C LIG 1 -3.498 -1.486 2.643 0.00 0.00 +0.104 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 8