REMARK Name = BDB024622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.460 -1.029 2.532 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.940 -0.409 1.381 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.816 0.446 0.540 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.865 -0.395 -0.208 0.00 0.00 +0.028 C ATOM 5 C LIG 1 5.082 1.295 -0.509 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.787 1.837 0.050 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.937 0.662 0.432 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.549 0.639 0.185 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.761 1.580 -0.433 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.466 1.100 -0.421 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.498 -0.132 0.199 0.00 0.00 -0.327 N ATOM 12 C LIG 1 0.786 -0.449 0.587 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.342 -1.554 1.231 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.721 -1.520 1.477 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.528 -0.435 1.101 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.836 -1.722 3.329 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 7.355 -1.324 3.896 0.00 0.00 +0.282 C ATOM 18 O LIG 1 6.784 -0.743 2.722 0.00 0.00 -0.453 OA ENDBRANCH 1 18 BRANCH 11 19 ATOM 19 C LIG 1 -1.667 -0.965 0.425 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 C LIG 1 -1.982 -1.847 -0.784 0.00 0.00 +0.025 C BRANCH 20 21 ATOM 21 C LIG 1 -3.253 -2.688 -0.588 0.00 0.00 -0.007 C ATOM 22 C LIG 1 -3.127 -3.682 0.586 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -3.921 -4.975 0.371 0.00 0.00 +0.081 C ATOM 24 N LIG 1 -5.165 -4.706 -0.335 0.00 0.00 -0.316 NA ATOM 25 H LIG 1 -5.745 -5.544 -0.367 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -4.931 -4.221 -1.698 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -3.620 -3.443 -1.870 0.00 0.00 +0.019 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 BRANCH 10 28 ATOM 28 C LIG 1 -1.652 1.798 -1.014 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 C LIG 1 -1.737 3.268 -0.567 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 C LIG 1 -2.821 4.012 -1.336 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -2.468 5.047 -2.215 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -3.447 5.733 -2.936 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.790 5.392 -2.789 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.156 4.367 -1.919 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.179 3.680 -1.197 0.00 0.00 +0.004 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -1.920 3.428 0.933 0.00 0.00 +0.313 C ATOM 37 O LIG 1 -1.593 4.400 1.598 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.577 2.412 1.535 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -2.612 2.708 2.470 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 9