REMARK Name = BDB054237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 0.217 -1.266 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.489 1.421 -0.620 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.306 1.958 -0.450 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.367 -0.806 -0.189 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.565 -0.353 0.676 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.819 -0.168 -0.185 0.00 0.00 +0.217 C ATOM 7 N LIG 1 3.798 0.604 0.403 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.771 0.681 1.415 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.939 -0.649 -1.308 0.00 0.00 -0.275 OA BRANCH 7 10 ATOM 10 C LIG 1 5.146 0.640 -0.169 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 5.898 -0.507 0.541 0.00 0.00 +0.234 C ATOM 12 N LIG 1 6.683 -1.280 -0.281 0.00 0.00 -0.308 N ATOM 13 H LIG 1 6.886 -0.959 -1.219 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.796 -0.699 1.753 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 7.595 -2.267 0.259 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 8.945 -1.651 0.541 0.00 0.00 +0.058 A ATOM 17 N LIG 1 9.753 -1.420 -0.528 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 10.947 -0.835 -0.285 0.00 0.00 +0.111 A ATOM 19 C LIG 1 11.375 -0.450 0.975 0.00 0.00 +0.020 A ATOM 20 C LIG 1 10.530 -0.677 2.054 0.00 0.00 +0.003 A ATOM 21 C LIG 1 9.295 -1.281 1.838 0.00 0.00 +0.025 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 5.830 2.007 0.090 0.00 0.00 +0.015 C ATOM 23 C LIG 1 4.999 3.140 -0.531 0.00 0.00 +0.010 C BRANCH 22 24 ATOM 24 C LIG 1 7.277 2.022 -0.453 0.00 0.00 +0.002 C ATOM 25 C LIG 1 8.027 3.321 -0.188 0.00 0.00 +0.004 C ENDBRANCH 22 24 ENDBRANCH 10 22 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 1.879 -1.314 1.861 0.00 0.00 -0.005 C ATOM 27 C LIG 1 0.778 -1.284 2.924 0.00 0.00 +0.008 C ATOM 28 C LIG 1 2.133 -2.760 1.421 0.00 0.00 +0.008 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 C LIG 1 -1.195 -0.334 -2.160 0.00 0.00 +0.102 C BRANCH 29 31 ATOM 30 C LIG 1 -3.124 -1.398 -0.988 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -2.475 -0.278 -1.457 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -2.674 0.612 -1.018 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -2.721 -2.543 -1.176 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.415 -1.097 -0.192 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -5.186 -2.332 -0.058 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -4.653 -3.197 -0.094 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -6.534 -2.506 0.012 0.00 0.00 +0.214 C ATOM 38 O LIG 1 -6.989 -3.645 0.103 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.410 -1.271 -0.029 0.00 0.00 +0.100 C BRANCH 39 40 ATOM 40 C LIG 1 -8.891 -1.627 0.089 0.00 0.00 +0.044 C BRANCH 40 41 ATOM 41 C LIG 1 -9.754 -0.389 0.067 0.00 0.00 -0.047 A ATOM 42 C LIG 1 -10.172 0.206 1.265 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -10.948 1.365 1.245 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -11.312 1.941 0.029 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -10.900 1.358 -1.169 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -10.125 0.198 -1.151 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 -4.110 -0.453 1.171 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C LIG 1 -3.401 -1.394 2.155 0.00 0.00 +0.002 C BRANCH 48 50 ATOM 49 C LIG 1 -4.083 -0.132 4.268 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -2.942 -0.692 3.434 0.00 0.00 -0.003 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 51 ATOM 51 C LIG 1 -1.291 0.359 -3.540 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 -1.333 1.901 -3.609 0.00 0.00 -0.015 C ATOM 53 C LIG 1 -1.179 2.342 -5.072 0.00 0.00 +0.007 C ATOM 54 C LIG 1 -2.620 2.503 -3.045 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 1 29 TORSDOF 23