REMARK Name = BDB007951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.907 1.644 -1.448 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.213 1.277 -0.699 0.00 0.00 +0.230 C ATOM 3 O LIG 1 0.948 2.140 -0.208 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.073 3.063 -1.777 0.00 0.00 +0.143 C BRANCH 4 7 ATOM 5 C LIG 1 -4.563 4.543 -1.307 0.00 0.00 +0.120 A ATOM 6 C LIG 1 -3.399 4.052 -1.907 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -2.297 3.659 -1.131 0.00 0.00 -0.027 A ATOM 8 C LIG 1 -2.363 3.800 0.260 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -3.518 4.296 0.862 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.619 4.659 0.081 0.00 0.00 +0.045 A BRANCH 5 12 ATOM 11 C LIG 1 -6.789 5.313 -1.624 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -5.562 4.859 -2.184 0.00 0.00 -0.495 OA ENDBRANCH 5 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 2 13 ATOM 13 C LIG 1 0.482 -0.229 -0.469 0.00 0.00 +0.180 C BRANCH 13 14 ATOM 14 N LIG 1 1.922 -0.517 -0.276 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 2.132 -1.896 0.158 0.00 0.00 +0.085 C ATOM 16 C LIG 1 3.581 -2.071 0.625 0.00 0.00 +0.027 C ATOM 17 C LIG 1 4.603 -1.380 -0.294 0.00 0.00 +0.063 C ATOM 18 C LIG 1 3.965 -1.046 -1.647 0.00 0.00 +0.027 C ATOM 19 C LIG 1 2.711 -0.182 -1.473 0.00 0.00 +0.085 C BRANCH 17 20 ATOM 20 C LIG 1 5.831 -2.266 -0.481 0.00 0.00 +0.166 C ATOM 21 O LIG 1 5.985 -2.948 -1.495 0.00 0.00 -0.292 OA BRANCH 20 22 ATOM 22 C LIG 1 6.870 -2.340 0.597 0.00 0.00 +0.018 A ATOM 23 C LIG 1 6.804 -1.585 1.776 0.00 0.00 +0.014 A ATOM 24 C LIG 1 7.808 -1.704 2.744 0.00 0.00 +0.039 A ATOM 25 C LIG 1 8.872 -2.573 2.534 0.00 0.00 +0.123 A ATOM 26 F LIG 1 9.829 -2.682 3.463 0.00 0.00 -0.205 F ATOM 27 C LIG 1 8.955 -3.329 1.373 0.00 0.00 +0.039 A ATOM 28 C LIG 1 7.956 -3.212 0.405 0.00 0.00 +0.014 A ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 1 29 ATOM 29 C LIG 1 -1.832 0.692 -2.073 0.00 0.00 +0.182 C BRANCH 29 30 ATOM 30 C LIG 1 -2.722 -0.014 -1.049 0.00 0.00 +0.127 A ATOM 31 N LIG 1 -3.725 0.720 -0.482 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -3.879 1.688 -0.728 0.00 0.00 +0.170 HD ATOM 33 C LIG 1 -4.590 0.201 0.435 0.00 0.00 +0.257 A ATOM 34 O LIG 1 -5.526 0.840 0.900 0.00 0.00 -0.267 OA ATOM 35 C LIG 1 -4.328 -1.197 0.813 0.00 0.00 +0.064 A ATOM 36 C LIG 1 -5.193 -1.822 1.858 0.00 0.00 +0.202 C ATOM 37 O LIG 1 -4.642 -3.057 2.345 0.00 0.00 -0.375 OA ATOM 38 C LIG 1 -4.210 -3.906 1.279 0.00 0.00 +0.166 C ATOM 39 C LIG 1 -3.029 -3.267 0.547 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -3.317 -1.829 0.198 0.00 0.00 +0.056 A ATOM 41 N LIG 1 -2.504 -1.257 -0.751 0.00 0.00 -0.237 NA ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 9