REMARK Name = BDB055232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.625 -0.768 0.967 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.519 -1.280 1.834 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.464 -0.063 0.506 0.00 0.00 +0.216 C ATOM 4 O LIG 1 0.444 0.604 -0.523 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.703 -0.195 1.391 0.00 0.00 +0.074 C ATOM 6 C LIG 1 1.455 0.509 2.727 0.00 0.00 +0.017 C BRANCH 5 7 ATOM 7 C LIG 1 2.932 0.380 0.656 0.00 0.00 +0.045 C BRANCH 7 8 ATOM 8 C LIG 1 4.266 0.120 1.368 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 4.407 -1.300 1.517 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 5.331 -1.551 1.306 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 5.496 0.758 0.645 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 5.684 0.215 -0.702 0.00 0.00 -0.275 N ATOM 13 H LIG 1 5.160 0.595 -1.480 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 6.200 -1.024 -0.929 0.00 0.00 +0.401 C ATOM 15 O LIG 1 6.660 -1.743 -0.055 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 6.077 -1.318 -2.240 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 6.485 -2.613 -2.749 0.00 0.00 +0.107 C ATOM 18 C LIG 1 7.989 -2.839 -2.561 0.00 0.00 +0.055 C ATOM 19 C LIG 1 6.181 -2.554 -4.254 0.00 0.00 +0.055 C ATOM 20 C LIG 1 5.653 -3.739 -2.125 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 5.451 2.300 0.576 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 5.331 2.981 1.917 0.00 0.00 -0.046 A ATOM 23 C LIG 1 4.165 3.682 2.257 0.00 0.00 +0.004 A ATOM 24 C LIG 1 4.045 4.291 3.507 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.088 4.210 4.427 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.255 3.524 4.096 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.378 2.914 2.847 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -1.997 -0.675 0.436 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -2.095 -0.880 -1.100 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 -1.355 -2.060 -1.472 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -0.436 -1.875 -1.200 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.528 -0.994 -1.665 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 -4.145 -3.284 -0.755 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.463 -2.010 -1.044 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 -5.832 -1.518 -0.700 0.00 0.00 +0.240 C ATOM 36 N LIG 1 -6.845 -2.368 -1.076 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -6.599 -3.124 -1.702 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -6.004 -0.420 -0.186 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 -8.231 -1.950 -1.002 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 -9.203 -3.136 -1.044 0.00 0.00 -0.000 C ATOM 41 C LIG 1 -9.235 -3.797 -2.425 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -10.610 -2.672 -0.662 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 -2.763 0.518 1.050 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -2.224 1.956 0.874 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -2.404 2.508 -0.548 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -1.953 3.964 -0.665 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.656 4.860 0.346 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.481 4.332 1.765 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -2.940 2.882 1.882 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 20