REMARK Name = BDB043118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 -0.018 -0.793 0.00 0.00 +0.208 C ATOM 2 C LIG 1 -3.476 -0.329 -0.396 0.00 0.00 +0.075 C ATOM 3 C LIG 1 -3.650 -1.587 0.490 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -2.578 -2.644 0.270 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -2.058 -2.597 -1.091 0.00 0.00 -0.293 N ATOM 6 C LIG 1 -1.658 -3.723 -1.808 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -0.935 -3.686 -2.798 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.469 -1.319 -1.518 0.00 0.00 +0.166 C ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 3.150 1.393 0.101 0.00 0.00 -0.324 N ATOM 10 C LIG 1 2.106 1.849 -0.836 0.00 0.00 +0.124 C ATOM 11 C LIG 1 1.026 0.768 -1.026 0.00 0.00 +0.127 C ATOM 12 N LIG 1 0.333 0.469 0.243 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -1.016 0.185 0.428 0.00 0.00 +0.262 C ATOM 14 O LIG 1 -1.450 0.057 1.579 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 1.164 0.632 1.448 0.00 0.00 +0.127 C ATOM 16 C LIG 1 2.677 0.501 1.192 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 5.576 1.112 0.483 0.00 0.00 +0.142 A ATOM 18 C LIG 1 4.440 1.079 -0.370 0.00 0.00 +0.072 A ATOM 19 C LIG 1 4.665 0.714 -1.711 0.00 0.00 +0.027 A ATOM 20 C LIG 1 5.944 0.429 -2.197 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.043 0.510 -1.355 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.861 0.855 -0.019 0.00 0.00 +0.047 A BRANCH 17 23 ATOM 23 O LIG 1 5.376 1.480 1.796 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 6.280 0.925 2.759 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 5.572 0.845 4.117 0.00 0.00 +0.200 C BRANCH 25 27 ATOM 26 C LIG 1 5.074 -1.477 4.346 0.00 0.00 +0.194 C ATOM 27 O LIG 1 4.560 -0.168 4.155 0.00 0.00 -0.380 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 2 28 ATOM 28 C LIG 1 -4.346 0.827 0.102 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -5.207 1.479 -0.804 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -6.009 2.546 -0.393 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -5.962 2.966 0.928 0.00 0.00 +0.123 A ATOM 32 F LIG 1 -6.726 3.993 1.324 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.131 2.337 1.846 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -4.328 1.270 1.435 0.00 0.00 +0.007 A ENDBRANCH 2 28 BRANCH 6 35 ATOM 35 C LIG 1 -2.115 -5.045 -1.369 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -1.246 -5.972 -0.784 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -1.768 -7.222 -0.428 0.00 0.00 +0.033 A ATOM 38 C LIG 1 -3.110 -7.482 -0.662 0.00 0.00 +0.111 A ATOM 39 N LIG 1 -3.956 -6.596 -1.228 0.00 0.00 -0.262 NA ATOM 40 C LIG 1 -3.438 -5.398 -1.584 0.00 0.00 +0.124 A BRANCH 36 41 ATOM 41 C LIG 1 0.201 -5.642 -0.551 0.00 0.00 +0.418 C ATOM 42 F LIG 1 0.800 -6.519 0.308 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.949 -5.672 -1.682 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.386 -4.417 0.013 0.00 0.00 -0.166 F ENDBRANCH 36 41 ENDBRANCH 6 35 BRANCH 1 45 ATOM 45 O LIG 1 -1.974 0.972 -1.838 0.00 0.00 -0.474 OA BRANCH 45 46 ATOM 46 C LIG 1 -2.033 2.318 -1.640 0.00 0.00 +0.122 A ATOM 47 C LIG 1 -2.172 3.050 -2.824 0.00 0.00 +0.046 A ATOM 48 C LIG 1 -2.247 4.446 -2.805 0.00 0.00 +0.016 A ATOM 49 C LIG 1 -2.174 5.143 -1.593 0.00 0.00 +0.055 A ATOM 50 C LIG 1 -2.029 4.407 -0.408 0.00 0.00 +0.016 A ATOM 51 C LIG 1 -1.955 3.008 -0.434 0.00 0.00 +0.046 A BRANCH 49 52 ATOM 52 C LIG 1 -2.280 6.647 -1.570 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -1.566 7.237 -2.571 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -3.564 7.079 -1.722 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -1.831 7.209 -0.413 0.00 0.00 -0.166 F ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 12