REMARK Name = BDB007246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.105 1.484 1.271 0.00 0.00 +0.254 C ATOM 2 O LIG 1 2.089 2.507 1.050 0.00 0.00 -0.349 OA ATOM 3 C LIG 1 3.405 2.036 1.328 0.00 0.00 +0.187 C ATOM 4 C LIG 1 3.539 1.706 2.822 0.00 0.00 +0.125 C ATOM 5 C LIG 1 2.153 1.342 3.375 0.00 0.00 +0.187 C ATOM 6 O LIG 1 1.428 0.620 2.373 0.00 0.00 -0.349 OA ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 4.500 0.623 3.040 0.00 0.00 -0.305 N ATOM 8 H LIG 1 4.142 -0.324 3.092 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.836 0.801 2.775 0.00 0.00 +0.237 C ATOM 10 O LIG 1 6.345 1.853 2.418 0.00 0.00 -0.271 OA BRANCH 9 11 ATOM 11 C LIG 1 6.612 -0.438 2.995 0.00 0.00 +0.066 C ATOM 12 C LIG 1 7.458 -0.981 2.107 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 7.767 -0.569 0.686 0.00 0.00 +0.198 C ATOM 14 C LIG 1 8.987 0.347 0.648 0.00 0.00 +0.057 C BRANCH 13 15 ATOM 15 O LIG 1 6.630 0.072 0.089 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 6.597 0.045 -1.260 0.00 0.00 +0.398 C ATOM 17 O LIG 1 7.402 -0.497 -2.001 0.00 0.00 -0.227 OA ATOM 18 N LIG 1 5.527 0.738 -1.712 0.00 0.00 -0.295 N ATOM 19 H LIG 1 5.501 0.948 -2.699 0.00 0.00 +0.148 HD ATOM 20 H LIG 1 5.063 1.355 -1.064 0.00 0.00 +0.148 HD ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 0.927 0.653 -0.013 0.00 0.00 +0.088 C BRANCH 21 24 ATOM 22 C LIG 1 -1.133 2.187 -1.773 0.00 0.00 +0.043 C ATOM 23 C LIG 1 -1.403 0.904 -1.030 0.00 0.00 -0.054 C ATOM 24 C LIG 1 -0.506 0.250 -0.264 0.00 0.00 -0.019 C BRANCH 23 25 ATOM 25 C LIG 1 -2.741 0.377 -1.260 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -3.558 -0.109 -0.310 0.00 0.00 +0.004 C BRANCH 26 27 ATOM 27 C LIG 1 -4.964 -0.617 -0.530 0.00 0.00 +0.145 C ATOM 28 O LIG 1 -5.349 -0.411 -1.898 0.00 0.00 -0.366 OA ATOM 29 C LIG 1 -6.702 -0.790 -2.211 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -6.840 -0.611 -3.731 0.00 0.00 +0.041 C ATOM 31 C LIG 1 -7.709 0.149 -1.528 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -6.954 -2.272 -1.858 0.00 0.00 +0.072 C ATOM 33 C LIG 1 -6.442 -2.606 -0.487 0.00 0.00 +0.098 C ATOM 34 O LIG 1 -7.393 -2.443 0.573 0.00 0.00 -0.368 OA ATOM 35 C LIG 1 -7.008 -3.792 0.258 0.00 0.00 +0.195 C ATOM 36 C LIG 1 -5.063 -2.106 -0.176 0.00 0.00 +0.073 C ENDBRANCH 26 27 ENDBRANCH 23 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9