REMARK Name = BDB019778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.677 -0.786 1.483 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.066 -1.937 0.785 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.173 -1.921 -0.081 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.890 -0.716 -0.211 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.532 0.438 0.507 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.415 0.393 1.350 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.576 -3.128 -0.823 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.666 -3.907 -1.545 0.00 0.00 +0.221 A ATOM 9 F LIG 1 -0.372 -3.543 -1.571 0.00 0.00 -0.183 F ATOM 10 N LIG 1 -1.981 -5.022 -2.244 0.00 0.00 -0.227 NA ATOM 11 C LIG 1 -3.276 -5.396 -2.232 0.00 0.00 +0.117 A ATOM 12 C LIG 1 -4.275 -4.720 -1.544 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -5.698 -5.178 -1.600 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -3.910 -3.566 -0.843 0.00 0.00 +0.017 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.539 -1.616 2.040 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.553 -2.006 1.108 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.499 -0.784 2.394 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.510 -0.050 3.375 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.801 -1.583 2.744 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.648 -0.648 0.382 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.661 0.745 0.504 0.00 0.00 +0.091 A ATOM 22 C LIG 1 4.752 1.383 1.353 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.835 0.621 2.082 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.815 -0.776 1.978 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.725 -1.399 1.116 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 7.425 -0.688 -1.202 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.475 -1.394 -0.414 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 4.655 2.733 1.558 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 5.535 3.568 0.818 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.307 1.722 0.337 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 N LIG 1 -2.688 2.524 -0.698 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -2.417 1.973 -1.507 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.221 3.694 -1.106 0.00 0.00 +0.176 C ATOM 34 N LIG 1 -3.697 4.538 -0.155 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -3.103 4.583 0.665 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -3.927 5.812 -0.806 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -3.930 5.405 -2.283 0.00 0.00 +0.163 C ATOM 38 N LIG 1 -3.272 4.071 -2.350 0.00 0.00 -0.255 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9