REMARK Name = BDB041668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.551 -2.250 -0.394 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.808 -2.595 0.739 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.723 -1.891 1.209 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.532 -2.351 2.522 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.388 -3.325 2.837 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.056 -0.811 0.454 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.006 -0.195 -0.590 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.967 -3.648 1.643 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.169 -1.093 -1.097 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.846 -0.676 -2.050 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.189 -1.465 -0.137 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.445 -1.165 0.424 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.623 -1.745 -0.072 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.542 -2.623 -1.160 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.308 -2.930 -1.729 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.140 -2.358 -1.222 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.962 -1.407 0.529 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.624 -0.385 -0.246 0.00 0.00 -0.308 N ATOM 19 H LIG 1 4.081 0.420 -0.520 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.924 -0.509 -0.649 0.00 0.00 +0.237 C ATOM 21 O LIG 1 6.622 -1.496 -0.446 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.473 0.628 -1.427 0.00 0.00 +0.064 C ATOM 23 C LIG 1 6.066 1.905 -1.338 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 6.698 3.030 -2.107 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 7.127 4.120 -1.221 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 8.272 3.725 -0.394 0.00 0.00 +0.104 C ATOM 27 C LIG 1 7.479 5.300 -2.015 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -3.446 -4.971 1.450 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.390 -5.580 0.189 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.832 -6.896 0.030 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.309 -7.612 1.127 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.332 -7.023 2.390 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.890 -5.709 2.557 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.667 1.038 -0.109 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.642 1.145 -0.374 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.938 2.188 0.113 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -0.714 2.225 0.051 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.713 3.424 0.415 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -2.103 4.664 0.180 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -2.781 5.863 0.456 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -4.076 5.800 0.995 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -4.685 4.567 1.242 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.005 3.380 0.956 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -2.108 7.192 0.211 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -2.991 8.226 0.098 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.257 7.536 1.217 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.368 7.211 -0.932 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.974 -1.996 0.058 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.893 -2.767 -0.691 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 11