REMARK Name = BDB052137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.582 0.041 0.049 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.094 0.653 1.091 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.444 1.180 0.886 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.660 2.127 2.074 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.776 1.536 3.168 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.433 1.039 2.389 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.002 -0.171 -1.020 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.517 0.105 0.832 0.00 0.00 +0.101 A ATOM 9 S LIG 1 2.307 -1.457 1.537 0.00 0.00 -0.050 S ATOM 10 C LIG 1 3.872 -1.894 1.030 0.00 0.00 +0.132 A ATOM 11 C LIG 1 4.482 -0.842 0.363 0.00 0.00 +0.123 A ATOM 12 C LIG 1 5.789 -1.093 -0.099 0.00 0.00 +0.101 A ATOM 13 N LIG 1 6.351 -2.312 0.154 0.00 0.00 -0.233 NA ATOM 14 C LIG 1 5.629 -3.234 0.812 0.00 0.00 +0.223 A ATOM 15 N LIG 1 4.385 -3.109 1.287 0.00 0.00 -0.227 NA ATOM 16 N LIG 1 3.700 0.308 0.280 0.00 0.00 -0.238 NA BRANCH 12 17 ATOM 17 C LIG 1 6.605 -0.107 -0.827 0.00 0.00 +0.003 A ATOM 18 C LIG 1 8.011 -0.147 -0.745 0.00 0.00 +0.010 A ATOM 19 C LIG 1 8.814 0.772 -1.428 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.228 1.754 -2.219 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.843 1.813 -2.329 0.00 0.00 +0.001 A ATOM 22 C LIG 1 6.043 0.892 -1.643 0.00 0.00 +0.010 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -2.018 -0.510 0.326 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -2.622 -1.262 -0.898 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -1.856 -2.580 -1.189 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.576 -3.813 -0.655 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.959 -3.981 -1.282 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.622 -2.651 -1.637 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.138 -1.524 -0.734 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.268 1.636 0.146 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.916 0.516 0.873 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -3.527 0.222 1.621 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -2.698 1.942 -0.900 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.352 2.538 0.800 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.583 1.769 1.276 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -5.551 3.300 -1.220 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -4.692 3.670 -0.098 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -3.806 4.003 -0.495 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7