REMARK Name = BDB022662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.176 1.252 1.441 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -4.043 1.500 0.689 0.00 0.00 +0.166 A ATOM 3 N LIG 1 -3.305 2.385 1.415 0.00 0.00 -0.183 N ATOM 4 C LIG 1 -2.070 2.852 0.951 0.00 0.00 +0.221 A ATOM 5 N LIG 1 -1.641 2.410 -0.196 0.00 0.00 -0.181 NA ATOM 6 C LIG 1 -2.412 1.506 -0.899 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -3.846 2.735 2.607 0.00 0.00 -0.170 NA ATOM 8 N LIG 1 -3.577 1.060 -0.506 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.991 2.041 2.611 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -6.316 -0.911 1.970 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -6.317 0.345 1.095 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -7.667 1.061 1.190 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 -1.853 1.105 -2.079 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -1.092 1.716 -2.349 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.604 0.463 -3.150 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -1.873 0.645 -4.484 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -0.646 -0.252 -4.581 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -1.000 -1.614 -4.356 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -1.524 -1.814 -3.043 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -2.813 -1.026 -2.859 0.00 0.00 +0.050 C ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 21 ATOM 21 N LIG 1 -1.389 3.749 1.752 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -1.807 3.858 2.675 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 0.048 3.902 1.693 0.00 0.00 +0.142 C BRANCH 23 24 ATOM 24 C LIG 1 0.761 2.717 2.289 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.782 2.082 1.575 0.00 0.00 +0.149 A ATOM 26 F LIG 1 2.119 2.539 0.354 0.00 0.00 -0.203 F ATOM 27 C LIG 1 2.489 0.987 2.096 0.00 0.00 +0.070 A ATOM 28 C LIG 1 2.161 0.526 3.369 0.00 0.00 +0.026 A ATOM 29 C LIG 1 1.149 1.152 4.103 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.458 2.243 3.573 0.00 0.00 +0.008 A BRANCH 27 31 ATOM 31 N LIG 1 3.498 0.428 1.278 0.00 0.00 -0.280 N ATOM 32 H LIG 1 3.589 0.868 0.370 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 4.337 -0.621 1.582 0.00 0.00 +0.241 C ATOM 34 O LIG 1 4.373 -1.257 2.627 0.00 0.00 -0.271 OA BRANCH 33 35 ATOM 35 C LIG 1 5.269 -0.927 0.458 0.00 0.00 +0.064 C ATOM 36 C LIG 1 6.090 -1.987 0.525 0.00 0.00 -0.007 C BRANCH 36 37 ATOM 37 C LIG 1 7.073 -2.361 -0.546 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 6.652 -3.548 -1.302 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 6.746 -4.771 -0.498 0.00 0.00 +0.104 C ATOM 40 C LIG 1 7.469 -3.691 -2.510 0.00 0.00 +0.104 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10