REMARK Name = BDB042868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.644 2.125 -0.937 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.250 2.127 -0.789 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.628 3.146 -0.147 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.422 4.120 0.318 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.757 4.178 0.177 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.377 3.165 -0.475 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.442 1.098 -1.338 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.651 0.435 -0.267 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.805 0.533 -0.703 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.885 0.442 0.406 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.674 -0.398 -0.516 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.448 -0.783 -1.238 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.857 1.728 -1.645 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.499 1.643 -2.336 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.425 -1.491 0.134 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 2.599 -2.545 0.966 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.160 -2.888 2.349 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.442 -3.851 0.168 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.623 -0.867 0.908 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 5.534 0.018 0.027 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 6.766 0.636 0.750 0.00 0.00 +0.013 C ATOM 22 C LIG 1 7.691 -0.447 1.335 0.00 0.00 +0.027 C ATOM 23 C LIG 1 6.307 1.546 1.907 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 7.505 1.531 -0.170 0.00 0.00 -0.314 NA ATOM 25 H LIG 1 6.858 2.217 -0.560 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 8.218 0.882 -1.261 0.00 0.00 +0.101 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -4.389 1.209 -1.638 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -4.026 -0.880 -0.387 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -4.074 -0.125 -1.568 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -3.896 -0.764 -2.803 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -3.612 -2.130 -2.852 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -3.522 -2.856 -1.670 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -3.239 -4.164 -1.720 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -3.725 -2.247 -0.439 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -5.478 0.135 1.358 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -4.212 -0.300 0.954 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -3.213 -0.266 1.672 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -6.721 -0.067 0.580 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -7.491 -1.291 1.087 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.614 1.175 0.547 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -5.138 2.094 2.847 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -5.582 0.644 2.730 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12