REMARK Name = BDB044435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.138 3.006 1.642 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.467 1.815 1.031 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.218 1.340 1.528 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.189 1.375 -0.250 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.664 1.896 -0.965 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -0.979 0.110 -0.649 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -2.421 0.373 -0.598 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.788 0.980 -1.328 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.291 -0.458 0.072 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.901 -1.291 0.891 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.781 -0.225 -0.239 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.521 -1.396 0.203 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.250 -1.867 1.057 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.538 -1.943 -0.514 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.904 -1.556 -1.612 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.062 -2.974 0.189 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.223 -3.686 -0.312 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.437 -2.755 -0.429 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.921 -4.399 -1.634 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.526 -4.747 0.756 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.250 1.060 0.461 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.695 1.415 0.202 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.103 1.875 -1.057 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.445 2.175 -1.300 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.389 2.025 -0.287 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.993 1.576 0.971 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.654 1.268 1.214 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -0.550 -0.471 -2.009 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -0.977 0.351 -3.181 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -0.358 1.527 -3.529 0.00 0.00 -0.348 N ATOM 31 H LIG 1 0.399 1.977 -3.021 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -1.006 2.025 -4.623 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -1.985 1.238 -5.003 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -1.965 0.181 -4.128 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.693 2.921 1.722 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 2.191 4.153 2.267 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.169 4.076 2.283 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.193 1.741 2.563 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 3.675 1.558 2.312 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.059 0.260 2.044 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.337 -0.309 1.621 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.459 2.503 2.360 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.396 0.006 1.512 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.313 0.024 -0.027 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.488 0.342 -0.671 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.354 0.351 -0.148 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.278 -0.240 -0.643 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.571 0.427 -2.131 0.00 0.00 +0.103 C ATOM 49 C LIG 1 7.620 1.464 -2.528 0.00 0.00 +0.031 C BRANCH 48 50 ATOM 50 C LIG 1 6.775 -0.958 -2.823 0.00 0.00 +0.164 C BRANCH 50 51 ATOM 51 C LIG 1 8.128 -1.595 -2.560 0.00 0.00 -0.017 A ATOM 52 C LIG 1 9.200 -1.352 -3.437 0.00 0.00 +0.006 A ATOM 53 C LIG 1 10.460 -1.903 -3.198 0.00 0.00 +0.000 A ATOM 54 C LIG 1 10.665 -2.711 -2.082 0.00 0.00 +0.000 A ATOM 55 C LIG 1 9.610 -2.974 -1.210 0.00 0.00 +0.000 A ATOM 56 C LIG 1 8.350 -2.421 -1.448 0.00 0.00 +0.006 A ENDBRANCH 50 51 BRANCH 50 57 ATOM 57 O LIG 1 5.740 -1.881 -2.456 0.00 0.00 -0.385 OA ATOM 58 H LIG 1 4.981 -1.359 -2.122 0.00 0.00 +0.210 HD ENDBRANCH 50 57 ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C LIG 1 6.038 -1.281 2.050 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C LIG 1 5.479 -2.636 1.556 0.00 0.00 -0.015 C ATOM 61 C LIG 1 6.414 -3.760 2.018 0.00 0.00 +0.007 C ATOM 62 C LIG 1 4.065 -2.932 2.050 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 43 59 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 -0.492 3.277 3.032 0.00 0.00 +0.028 C BRANCH 63 65 ATOM 64 C LIG 1 -2.955 3.319 2.312 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -1.815 4.072 2.993 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -2.231 4.448 4.420 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 1 63 TORSDOF 25