REMARK Name = BDB015819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.008 -1.156 1.511 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.833 -2.141 1.045 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.483 -3.091 0.988 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.390 -0.024 1.792 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.274 -1.916 0.848 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 C LIG 1 -2.822 -2.949 -0.166 0.00 0.00 +0.060 C BRANCH 6 7 ATOM 7 C LIG 1 -2.335 -2.728 -1.581 0.00 0.00 -0.046 A ATOM 8 C LIG 1 -1.517 -3.679 -2.207 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.079 -3.482 -3.519 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.455 -2.335 -4.217 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.272 -1.385 -3.606 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.712 -1.581 -2.296 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.077 -1.971 2.191 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.235 -1.656 3.311 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.827 -0.787 3.115 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.256 -0.984 2.256 0.00 0.00 +0.042 C BRANCH 16 17 ATOM 17 C LIG 1 -5.356 -1.224 1.230 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 -6.499 -0.236 1.360 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -7.484 -0.450 0.416 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -7.357 -1.188 -0.265 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.529 0.664 2.191 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.508 0.546 0.150 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 -8.314 1.225 -1.216 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 -6.948 1.832 -1.461 0.00 0.00 -0.046 A ATOM 25 C LIG 1 -6.266 1.569 -2.660 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.005 2.119 -2.900 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.412 2.945 -1.947 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.085 3.227 -0.760 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.349 2.683 -0.521 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 1.475 -1.593 1.718 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 2.285 -0.381 1.789 0.00 0.00 -0.303 N ATOM 32 H LIG 1 1.793 0.460 2.075 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 3.515 -0.279 1.180 0.00 0.00 +0.218 C ATOM 34 O LIG 1 4.069 -1.233 0.642 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 4.140 1.104 1.273 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 4.687 1.602 -0.042 0.00 0.00 -0.035 A ATOM 37 C LIG 1 6.061 1.529 -0.313 0.00 0.00 +0.050 A ATOM 38 C LIG 1 6.566 2.006 -1.526 0.00 0.00 +0.129 A ATOM 39 C LIG 1 5.702 2.512 -2.498 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.333 2.576 -2.241 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.827 2.127 -1.019 0.00 0.00 +0.004 A BRANCH 38 42 ATOM 42 O LIG 1 7.904 1.942 -1.847 0.00 0.00 -0.456 OA BRANCH 42 43 ATOM 43 C LIG 1 8.797 2.411 -0.908 0.00 0.00 +0.128 A ATOM 44 C LIG 1 8.636 3.636 -0.256 0.00 0.00 +0.046 A ATOM 45 C LIG 1 9.595 4.063 0.664 0.00 0.00 +0.004 A ATOM 46 C LIG 1 10.718 3.274 0.920 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.887 2.060 0.253 0.00 0.00 +0.004 A ATOM 48 C LIG 1 9.930 1.631 -0.667 0.00 0.00 +0.046 A ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 50 ATOM 49 C LIG 1 2.964 -3.209 3.006 0.00 0.00 +0.009 C ATOM 50 C LIG 1 1.612 -2.492 2.970 0.00 0.00 +0.012 C ATOM 51 C LIG 1 1.399 -1.730 4.283 0.00 0.00 +0.009 C ENDBRANCH 30 50 ENDBRANCH 1 30 TORSDOF 18