REMARK Name = BDB015825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 -1.852 1.513 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.205 -2.330 1.722 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.774 -1.844 2.403 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.814 -2.284 0.635 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.875 -3.352 0.908 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 C LIG 1 0.647 -4.806 1.401 0.00 0.00 +0.060 C BRANCH 6 7 ATOM 7 C LIG 1 -0.755 -5.317 1.624 0.00 0.00 -0.046 A ATOM 8 C LIG 1 -1.302 -5.352 2.915 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.584 -5.862 3.136 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.334 -6.348 2.069 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.799 -6.333 0.784 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.515 -5.829 0.566 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 0.780 -3.173 -0.641 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -0.478 -3.568 -1.179 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.174 -3.119 -0.643 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.088 -1.759 -1.162 0.00 0.00 +0.042 C BRANCH 16 17 ATOM 17 C LIG 1 2.479 -1.254 -0.791 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 2.855 0.013 -1.538 0.00 0.00 +0.213 C ATOM 19 N LIG 1 4.128 0.446 -1.233 0.00 0.00 -0.315 N ATOM 20 H LIG 1 4.641 -0.007 -0.488 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.123 0.584 -2.333 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 4.688 1.647 -1.820 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 4.208 2.917 -1.116 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 4.902 4.141 -1.658 0.00 0.00 -0.046 A ATOM 25 C LIG 1 6.050 4.646 -1.030 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.714 5.755 -1.556 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.238 6.369 -2.714 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.098 5.874 -3.346 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.434 4.763 -2.824 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.483 -0.679 2.433 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -2.181 0.294 1.595 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -3.004 -0.064 1.115 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.452 1.243 0.883 0.00 0.00 +0.225 C ATOM 34 O LIG 1 -0.243 1.382 1.064 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.316 2.116 -0.060 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 -1.574 3.268 -0.733 0.00 0.00 -0.031 A ATOM 37 C LIG 1 -2.097 4.573 -0.658 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -1.456 5.638 -1.295 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.288 5.416 -2.023 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.236 4.130 -2.115 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.401 3.064 -1.476 0.00 0.00 +0.005 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -3.122 1.286 -1.060 0.00 0.00 -0.031 A ATOM 43 C LIG 1 -4.505 1.500 -1.195 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -5.257 0.738 -2.091 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.638 -0.243 -2.864 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.266 -0.456 -2.751 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.512 0.307 -1.859 0.00 0.00 +0.005 A ENDBRANCH 35 42 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 49 ATOM 48 C LIG 1 -1.518 -1.810 4.702 0.00 0.00 +0.009 C ATOM 49 C LIG 1 -2.352 -1.098 3.636 0.00 0.00 +0.012 C ATOM 50 C LIG 1 -3.572 -1.942 3.260 0.00 0.00 +0.009 C ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 17