REMARK Name = BDB043263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.351 1.780 -1.758 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.772 0.819 -1.312 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.962 1.430 -0.971 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.112 2.386 -1.266 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.639 -0.405 -1.274 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.120 0.656 -0.482 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -3.997 1.618 0.352 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -5.233 1.043 1.071 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.901 -0.072 2.084 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.790 0.452 3.511 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.098 1.086 3.988 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.914 1.712 2.857 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.018 2.203 1.728 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.886 -0.063 -1.629 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 -4.547 -1.348 -1.124 0.00 0.00 +0.338 C ATOM 16 O LIG 1 -5.754 -1.499 -0.981 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 -3.600 -2.291 -0.846 0.00 0.00 -0.460 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.079 -3.555 -0.355 0.00 0.00 +0.170 C ATOM 19 C LIG 1 -4.442 -4.451 -1.534 0.00 0.00 +0.052 C ATOM 20 C LIG 1 -2.952 -4.170 0.467 0.00 0.00 +0.052 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -3.020 -0.410 -2.722 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 -2.259 -0.884 -2.320 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 1.633 1.089 -1.690 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.641 0.293 -1.043 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.822 1.777 -1.698 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.889 2.996 -1.859 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 4.085 0.938 -1.394 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 4.447 0.954 0.034 0.00 0.00 -0.281 N ATOM 29 C LIG 1 3.544 0.478 0.979 0.00 0.00 +0.248 C ATOM 30 O LIG 1 2.401 0.124 0.701 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 4.016 0.373 2.383 0.00 0.00 +0.045 A ATOM 32 C LIG 1 5.284 0.848 2.739 0.00 0.00 -0.001 A ATOM 33 C LIG 1 5.740 0.669 4.067 0.00 0.00 -0.017 A ATOM 34 C LIG 1 4.909 0.034 5.004 0.00 0.00 +0.008 A ATOM 35 C LIG 1 3.643 -0.424 4.638 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.016 1.133 4.423 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.826 1.774 3.487 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.369 1.963 2.185 0.00 0.00 +0.006 A ATOM 39 C LIG 1 6.101 1.498 1.804 0.00 0.00 -0.022 A ATOM 40 C LIG 1 3.197 -0.258 3.330 0.00 0.00 +0.014 A ATOM 41 C LIG 1 5.587 1.769 0.420 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 4.178 -0.425 -2.123 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 3.782 -1.684 -1.391 0.00 0.00 -0.045 A ATOM 44 C LIG 1 4.684 -2.305 -0.512 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.323 -3.466 0.174 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.060 -4.022 -0.013 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.159 -3.420 -0.888 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.519 -2.261 -1.579 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 49 ATOM 49 C LIG 1 0.054 2.430 -3.123 0.00 0.00 +0.034 C BRANCH 49 51 ATOM 50 C LIG 1 -0.651 2.318 -5.530 0.00 0.00 +0.007 C ATOM 51 C LIG 1 -0.261 1.485 -4.303 0.00 0.00 -0.015 C ATOM 52 C LIG 1 0.897 0.559 -4.669 0.00 0.00 +0.007 C ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 16