REMARK Name = BDB026003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.133 -1.742 -0.426 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.538 -0.559 0.092 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.468 0.038 -0.579 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.966 -0.503 -1.776 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.571 -1.665 -2.274 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -1.125 -2.238 -3.404 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.637 -2.278 -1.617 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -7.998 -1.564 0.346 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.676 -2.232 0.738 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.770 -3.720 0.842 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.273 -4.351 -0.379 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.436 -4.238 1.271 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.409 -5.758 1.460 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.261 -3.784 0.355 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.228 -2.306 0.275 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -5.522 -1.732 -0.180 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.200 0.129 -2.444 0.00 0.00 -0.024 C ATOM 18 C LIG 1 1.373 0.523 -1.557 0.00 0.00 +0.143 C ATOM 19 N LIG 1 2.568 0.828 -2.344 0.00 0.00 -0.295 N ATOM 20 C LIG 1 2.359 1.635 -3.546 0.00 0.00 +0.112 C ATOM 21 C LIG 1 1.370 0.937 -4.489 0.00 0.00 +0.046 C ATOM 22 C LIG 1 0.200 0.327 -3.777 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 3.651 1.243 -1.562 0.00 0.00 +0.218 A ATOM 24 N LIG 1 4.693 1.845 -2.162 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 5.746 2.203 -1.399 0.00 0.00 +0.120 A ATOM 26 C LIG 1 5.811 2.002 -0.041 0.00 0.00 +0.003 A ATOM 27 C LIG 1 4.704 1.386 0.489 0.00 0.00 +0.120 A ATOM 28 N LIG 1 3.633 1.004 -0.236 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 6.991 2.416 0.783 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 N LIG 1 8.212 1.663 0.461 0.00 0.00 -0.294 NA ATOM 31 C LIG 1 8.086 0.227 0.810 0.00 0.00 +0.113 C ATOM 32 C LIG 1 9.452 -0.428 1.067 0.00 0.00 +0.175 C ATOM 33 O LIG 1 10.129 0.143 2.195 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 9.826 1.530 2.394 0.00 0.00 +0.175 C ATOM 35 C LIG 1 9.408 2.250 1.104 0.00 0.00 +0.113 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 36 ATOM 36 N LIG 1 -3.076 -0.114 1.320 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -3.717 -0.799 1.722 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -2.932 0.990 2.098 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -3.439 1.034 3.219 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.198 2.174 1.597 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -2.771 3.128 0.651 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -2.031 4.186 0.260 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -0.654 4.382 0.779 0.00 0.00 +0.249 A ATOM 44 O LIG 1 0.036 5.322 0.409 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -0.222 3.449 1.690 0.00 0.00 -0.328 N ATOM 46 H LIG 1 0.714 3.592 2.055 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -0.971 2.376 2.106 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -4.176 2.923 0.174 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -4.630 3.987 -0.546 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.287 1.845 -0.643 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.058 2.749 1.190 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 8