REMARK Name = BDB022542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.389 -0.009 0.344 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.282 1.401 0.386 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.009 1.981 0.394 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.135 1.179 0.366 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.039 -0.221 0.333 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.240 -0.803 0.321 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.475 2.168 0.428 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.654 2.842 1.739 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.785 3.889 1.641 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.476 4.997 0.709 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.707 5.588 0.190 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.574 4.559 -0.379 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.653 3.060 -0.747 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.250 -1.056 0.300 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.507 -2.020 1.283 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.652 -2.193 2.303 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.652 -2.812 1.246 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.575 -2.653 0.214 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.362 -1.695 -0.786 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.194 -0.911 -0.734 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.358 -1.513 -1.916 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.421 -0.512 -1.712 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 5.888 0.840 -1.551 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 7.399 -0.860 -0.672 0.00 0.00 +0.084 C ATOM 25 C LIG 1 8.573 0.118 -0.505 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.650 -0.613 0.105 0.00 0.00 -0.378 OA ATOM 27 C LIG 1 9.353 -2.009 -0.004 0.00 0.00 +0.161 C ATOM 28 C LIG 1 8.178 -2.138 -0.951 0.00 0.00 +0.049 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 30 ATOM 29 C LIG 1 -3.110 -1.828 0.327 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -2.707 -0.516 0.316 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.390 0.241 0.327 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -2.413 -2.831 0.395 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -7.256 -2.501 0.510 0.00 0.00 +0.215 A ATOM 34 N LIG 1 -6.455 -2.989 1.478 0.00 0.00 -0.221 NA ATOM 35 C LIG 1 -5.128 -2.750 1.350 0.00 0.00 +0.128 A ATOM 36 C LIG 1 -4.571 -2.020 0.307 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.412 -1.544 -0.705 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.789 -1.786 -0.582 0.00 0.00 +0.080 A BRANCH 37 39 ATOM 39 C LIG 1 -4.882 -0.803 -1.896 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.777 -1.369 -2.446 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.789 -0.710 -2.910 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.552 0.481 -1.589 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 44 ATOM 43 C LIG 1 -9.021 -3.475 1.697 0.00 0.00 +0.279 C ATOM 44 O LIG 1 -8.619 -2.700 0.571 0.00 0.00 -0.480 OA ENDBRANCH 33 44 ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 9