REMARK Name = BDB041661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.963 1.467 0.429 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.954 2.439 0.421 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.602 2.167 0.413 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.992 3.377 0.821 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.888 4.363 0.932 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.433 3.634 1.151 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.075 0.788 0.221 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.163 -0.110 -0.411 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.057 3.826 0.487 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.587 0.136 0.158 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.399 -0.795 0.234 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.151 0.878 -0.686 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.326 0.197 -0.304 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.467 0.209 -1.111 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.435 0.919 -2.316 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.279 1.588 -2.717 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.141 1.561 -1.914 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.672 -0.451 -0.788 0.00 0.00 -0.281 N ATOM 19 H LIG 1 4.421 -0.342 -1.459 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 3.914 -1.272 0.299 0.00 0.00 +0.258 C ATOM 21 O LIG 1 3.109 -1.620 1.153 0.00 0.00 -0.269 OA BRANCH 20 22 ATOM 22 C LIG 1 5.318 -1.787 0.352 0.00 0.00 +0.110 C ATOM 23 C LIG 1 6.339 -0.907 0.267 0.00 0.00 -0.000 C BRANCH 23 24 ATOM 24 C LIG 1 7.830 -1.170 0.327 0.00 0.00 +0.007 C ATOM 25 C LIG 1 8.328 -2.113 -0.769 0.00 0.00 +0.011 C ATOM 26 C LIG 1 8.291 -1.623 1.712 0.00 0.00 +0.011 C ENDBRANCH 23 24 BRANCH 22 27 ATOM 27 C LIG 1 5.479 -3.183 0.572 0.00 0.00 +0.104 C ATOM 28 N LIG 1 5.650 -4.321 0.720 0.00 0.00 -0.191 NA ENDBRANCH 22 27 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 -4.085 4.694 0.020 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.114 6.025 0.463 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.097 6.899 -0.006 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.042 6.458 -0.931 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.999 5.145 -1.399 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.020 4.264 -0.932 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 -1.843 -1.546 -0.406 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -2.280 -2.095 -1.135 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.570 -2.216 0.771 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.513 -1.668 1.864 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.375 -3.686 0.655 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -0.874 -4.271 -0.516 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -0.690 -5.663 -0.596 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -0.995 -6.454 0.523 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -1.480 -5.871 1.694 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -1.666 -4.490 1.762 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -0.134 -6.281 -1.855 0.00 0.00 +0.417 C ATOM 46 F LIG 1 1.216 -6.139 -1.954 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.383 -7.615 -1.960 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -0.651 -5.718 -2.983 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 -5.209 1.314 2.568 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.264 1.657 1.084 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 10