REMARK Name = BDB044699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.589 -2.359 1.051 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.674 -2.238 0.020 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.983 -2.469 -0.919 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.389 -1.907 2.175 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.678 -1.675 0.185 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.527 -2.528 1.158 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.794 -4.008 0.780 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.204 -4.209 -0.687 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.573 -5.665 -0.972 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.450 -6.619 -0.575 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.024 -6.418 0.876 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.648 -4.961 1.151 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -0.590 -0.152 0.536 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 0.034 0.546 -0.546 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 0.741 -0.029 -0.908 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -1.891 0.588 0.915 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -2.556 1.520 -0.128 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -3.449 2.567 0.561 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.282 2.100 1.553 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -4.332 1.109 1.741 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.474 3.738 0.188 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.243 2.950 2.225 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 C LIG 1 -6.651 2.790 1.658 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -6.754 3.265 0.209 0.00 0.00 -0.027 C BRANCH 24 25 ATOM 25 N LIG 1 -8.140 3.102 -0.405 0.00 0.00 +0.425 N ATOM 26 C LIG 1 -9.137 4.111 0.163 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -9.225 5.367 -0.693 0.00 0.00 +0.146 C ATOM 28 O LIG 1 -9.676 5.100 -2.028 0.00 0.00 -0.383 OA ATOM 29 C LIG 1 -9.352 3.776 -2.484 0.00 0.00 +0.146 C ATOM 30 C LIG 1 -8.026 3.305 -1.913 0.00 0.00 +0.000 C ATOM 31 O LIG 1 -8.595 1.821 -0.171 0.00 0.00 -0.292 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 32 ATOM 32 C LIG 1 -3.368 0.879 -1.285 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -2.486 0.506 -2.480 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -4.234 -0.313 -0.881 0.00 0.00 +0.008 C ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 2.872 -3.142 0.675 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 3.695 -2.423 -0.317 0.00 0.00 -0.295 NA ATOM 37 H LIG 1 3.204 -2.365 -1.215 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 4.082 -1.034 0.051 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 3.231 -0.044 -0.790 0.00 0.00 +0.233 C ATOM 40 N LIG 1 3.334 1.313 -0.516 0.00 0.00 -0.300 N ATOM 41 C LIG 1 3.560 1.806 0.845 0.00 0.00 +0.110 C ATOM 42 C LIG 1 3.550 3.331 0.933 0.00 0.00 +0.050 C ATOM 43 C LIG 1 4.248 3.924 -0.288 0.00 0.00 +0.124 C ATOM 44 C LIG 1 3.526 3.521 -1.583 0.00 0.00 +0.050 C ATOM 45 C LIG 1 2.687 2.253 -1.424 0.00 0.00 +0.110 C ATOM 46 O LIG 1 2.469 -0.476 -1.667 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 O LIG 1 4.259 5.346 -0.158 0.00 0.00 -0.351 OA BRANCH 47 48 ATOM 48 C LIG 1 5.362 5.950 -0.827 0.00 0.00 +0.322 C BRANCH 48 49 ATOM 49 O LIG 1 6.566 5.695 -0.112 0.00 0.00 -0.357 OA ATOM 50 C LIG 1 7.679 6.322 -0.728 0.00 0.00 +0.196 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C LIG 1 5.596 -0.831 -0.188 0.00 0.00 +0.063 C BRANCH 51 52 ATOM 52 C LIG 1 6.075 -0.968 -1.617 0.00 0.00 -0.045 A ATOM 53 C LIG 1 6.389 -2.227 -2.147 0.00 0.00 +0.004 A ATOM 54 C LIG 1 6.850 -2.349 -3.460 0.00 0.00 +0.000 A ATOM 55 C LIG 1 7.004 -1.215 -4.254 0.00 0.00 +0.000 A ATOM 56 C LIG 1 6.683 0.040 -3.742 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.221 0.164 -2.430 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 58 ATOM 58 C LIG 1 3.720 -3.513 1.906 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 3.060 -4.604 2.761 0.00 0.00 +0.002 C BRANCH 59 61 ATOM 60 C LIG 1 5.199 -5.393 3.913 0.00 0.00 +0.004 C ATOM 61 C LIG 1 3.787 -4.856 4.084 0.00 0.00 -0.003 C ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 35 58 ENDBRANCH 1 35 TORSDOF 25