REMARK Name = BDB047690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.876 2.771 -0.337 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.404 1.544 0.404 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -2.832 1.566 0.428 0.00 0.00 -0.491 OA BRANCH 3 12 ATOM 4 C LIG 1 -4.876 0.574 -0.179 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.582 -0.186 -1.121 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -5.056 -0.683 -2.299 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -6.139 -1.380 -2.899 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -7.243 -1.310 -2.134 0.00 0.00 -0.073 NA ATOM 9 C LIG 1 -3.713 -0.415 -2.603 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -2.960 0.340 -1.690 0.00 0.00 +0.047 A ATOM 11 O LIG 1 -6.888 -0.560 -1.028 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 -3.518 0.815 -0.495 0.00 0.00 +0.127 A BRANCH 7 13 ATOM 13 C LIG 1 -6.120 -2.129 -4.184 0.00 0.00 +0.438 C ATOM 14 F LIG 1 -5.520 -3.344 -4.050 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.420 -1.466 -5.147 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -7.355 -2.359 -4.703 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 4 17 ATOM 17 C LIG 1 -5.510 1.075 1.093 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -5.731 -1.163 2.302 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -5.152 0.246 2.332 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 3 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.646 2.778 -0.397 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 1.071 1.661 -1.188 0.00 0.00 -0.491 OA BRANCH 21 22 ATOM 22 C LIG 1 2.420 1.444 -1.018 0.00 0.00 +0.130 A ATOM 23 C LIG 1 2.872 0.354 -0.244 0.00 0.00 +0.042 A ATOM 24 C LIG 1 2.218 -0.668 0.496 0.00 0.00 +0.031 A ATOM 25 C LIG 1 3.185 -1.464 1.062 0.00 0.00 +0.088 A ATOM 26 N LIG 1 4.413 -0.969 0.690 0.00 0.00 -0.333 N ATOM 27 C LIG 1 4.251 0.148 -0.109 0.00 0.00 +0.053 A ATOM 28 C LIG 1 5.185 0.992 -0.736 0.00 0.00 +0.026 A ATOM 29 C LIG 1 4.706 2.048 -1.519 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.341 2.271 -1.668 0.00 0.00 +0.046 A BRANCH 26 31 ATOM 31 C LIG 1 5.685 -1.590 1.081 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 6.545 -1.951 -0.129 0.00 0.00 +0.328 C ATOM 33 O LIG 1 7.760 -1.810 -0.174 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 5.875 -2.518 -1.163 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 4.900 -2.534 -1.075 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 6.420 -0.715 2.111 0.00 0.00 +0.033 C ATOM 37 C LIG 1 7.366 -1.522 2.990 0.00 0.00 +0.006 C ENDBRANCH 31 36 ENDBRANCH 26 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13