REMARK Name = BDB047243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.049 -1.301 -0.221 0.00 0.00 -0.298 N ATOM 2 C LIG 1 0.526 -1.266 -1.519 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.796 -1.711 -1.460 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.575 -1.727 -2.645 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -1.028 -1.300 -3.858 0.00 0.00 +0.131 A ATOM 6 C LIG 1 0.287 -0.852 -3.890 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.073 -2.086 -0.109 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.076 -0.820 -2.737 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.108 -1.918 0.610 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.386 -2.377 2.005 0.00 0.00 +0.064 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 7.147 0.601 0.156 0.00 0.00 +0.121 A ATOM 12 C LIG 1 6.138 0.655 1.116 0.00 0.00 +0.055 A ATOM 13 C LIG 1 4.845 0.180 0.818 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.553 -0.352 -0.451 0.00 0.00 +0.074 A ATOM 15 N LIG 1 3.333 -0.815 -0.776 0.00 0.00 -0.229 NA ATOM 16 C LIG 1 2.343 -0.791 0.153 0.00 0.00 +0.139 A ATOM 17 C LIG 1 2.545 -0.259 1.421 0.00 0.00 +0.047 A ATOM 18 C LIG 1 5.570 -0.394 -1.392 0.00 0.00 +0.032 A ATOM 19 C LIG 1 3.808 0.225 1.755 0.00 0.00 +0.014 A ATOM 20 C LIG 1 6.855 0.074 -1.100 0.00 0.00 +0.048 A BRANCH 11 22 ATOM 21 C LIG 1 8.791 1.558 1.583 0.00 0.00 +0.277 C ATOM 22 O LIG 1 8.438 1.022 0.314 0.00 0.00 -0.495 OA ENDBRANCH 11 22 ENDBRANCH 1 16 BRANCH 5 23 ATOM 23 O LIG 1 -1.664 -1.269 -5.067 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.014 -1.694 -5.116 0.00 0.00 +0.575 C ATOM 25 F LIG 1 -3.457 -1.586 -6.389 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -3.799 -0.921 -4.334 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -3.136 -2.985 -4.738 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 7 28 ATOM 28 C LIG 1 -2.373 -2.644 0.395 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 -3.046 -1.534 1.168 0.00 0.00 -0.040 A ATOM 30 C LIG 1 -3.618 -0.435 0.506 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -4.228 0.598 1.223 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -4.313 0.521 2.612 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -3.758 -0.570 3.282 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.126 -1.589 2.567 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 O LIG 1 -4.765 1.602 0.461 0.00 0.00 -0.478 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.733 2.917 1.033 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -4.399 3.890 -0.089 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -6.100 3.280 1.611 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -6.322 4.281 2.277 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -7.068 2.380 1.304 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -6.690 1.647 0.768 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 10