REMARK Name = BDB043524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.675 -0.929 0.599 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.595 -1.862 0.886 0.00 0.00 +0.255 C ATOM 3 N LIG 1 0.504 -1.614 0.091 0.00 0.00 -0.301 N ATOM 4 H LIG 1 0.458 -1.978 -0.860 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.683 -1.408 2.026 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 2.652 -2.783 0.269 0.00 0.00 +0.267 C BRANCH 6 7 ATOM 7 C LIG 1 2.569 -4.120 1.023 0.00 0.00 +0.089 C BRANCH 7 8 ATOM 8 C LIG 1 3.168 -5.268 0.246 0.00 0.00 -0.043 A ATOM 9 C LIG 1 2.335 -6.186 -0.412 0.00 0.00 +0.004 A ATOM 10 C LIG 1 2.885 -7.251 -1.127 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.271 -7.405 -1.197 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.106 -6.495 -0.552 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.558 -5.430 0.167 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 O LIG 1 3.951 -2.210 0.470 0.00 0.00 -0.437 OA BRANCH 14 17 ATOM 15 C LIG 1 6.361 -1.137 0.960 0.00 0.00 +0.135 C ATOM 16 N LIG 1 5.572 -0.750 -0.199 0.00 0.00 -0.269 N ATOM 17 C LIG 1 4.307 -1.256 -0.434 0.00 0.00 +0.403 C ATOM 18 O LIG 1 3.596 -0.910 -1.373 0.00 0.00 -0.226 OA BRANCH 16 19 ATOM 19 C LIG 1 6.178 0.136 -1.190 0.00 0.00 +0.129 C BRANCH 19 20 ATOM 20 C LIG 1 5.659 1.589 -1.158 0.00 0.00 +0.128 C BRANCH 20 21 ATOM 21 N LIG 1 5.989 2.330 0.074 0.00 0.00 -0.287 N ATOM 22 C LIG 1 5.219 2.149 1.221 0.00 0.00 +0.305 C ATOM 23 N LIG 1 3.847 2.059 1.004 0.00 0.00 -0.281 N ATOM 24 C LIG 1 3.029 1.518 2.091 0.00 0.00 +0.137 C ATOM 25 C LIG 1 2.567 2.628 3.041 0.00 0.00 +0.179 C ATOM 26 O LIG 1 1.852 3.646 2.311 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 2.714 4.226 1.315 0.00 0.00 +0.179 C ATOM 28 C LIG 1 3.181 3.164 0.303 0.00 0.00 +0.137 C ATOM 29 O LIG 1 5.709 2.081 2.347 0.00 0.00 -0.252 OA ATOM 30 C LIG 1 7.395 2.648 0.280 0.00 0.00 +0.133 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -1.585 -0.528 -0.574 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -2.552 0.405 -0.273 0.00 0.00 -0.308 N ATOM 33 H LIG 1 -2.515 0.881 0.621 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -1.510 -1.070 -1.679 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.548 0.838 -1.253 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 -3.005 1.931 -2.217 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 O LIG 1 -4.012 2.357 -3.154 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -4.309 1.566 -3.635 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -2.319 3.182 -1.607 0.00 0.00 +0.176 C BRANCH 39 40 ATOM 40 O LIG 1 -1.948 4.016 -2.719 0.00 0.00 -0.387 OA ATOM 41 H LIG 1 -2.765 4.091 -3.250 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -3.117 4.009 -0.571 0.00 0.00 +0.176 C BRANCH 42 43 ATOM 43 O LIG 1 -4.478 4.187 -0.986 0.00 0.00 -0.386 OA ATOM 44 H LIG 1 -4.476 5.012 -1.522 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.558 5.414 -0.254 0.00 0.00 +0.171 C BRANCH 45 46 ATOM 46 O LIG 1 -2.920 6.324 -1.315 0.00 0.00 -0.387 OA ATOM 47 H LIG 1 -2.246 7.034 -1.294 0.00 0.00 +0.210 HD ENDBRANCH 45 46 BRANCH 45 48 ATOM 48 C LIG 1 -1.047 5.474 -0.000 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O LIG 1 -0.684 6.825 0.306 0.00 0.00 -0.392 OA ATOM 50 H LIG 1 -0.956 6.980 1.235 0.00 0.00 +0.210 HD ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 51 ATOM 51 C LIG 1 -4.893 1.153 -0.557 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 -5.561 -0.082 0.110 0.00 0.00 -0.009 C ATOM 53 C LIG 1 -5.867 -1.191 -0.919 0.00 0.00 +0.003 C ATOM 54 C LIG 1 -7.008 -2.094 -0.467 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -8.310 -1.307 -0.315 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -8.098 0.154 0.091 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -6.821 0.336 0.901 0.00 0.00 +0.003 C ENDBRANCH 51 52 ENDBRANCH 35 51 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -1.472 -1.776 1.615 0.00 0.00 +0.086 C BRANCH 58 59 ATOM 59 C LIG 1 -1.766 -3.175 1.168 0.00 0.00 +0.038 A ATOM 60 N LIG 1 -2.497 -3.494 0.047 0.00 0.00 -0.348 N ATOM 61 H LIG 1 -2.905 -2.853 -0.625 0.00 0.00 +0.166 HD ATOM 62 C LIG 1 -2.556 -4.858 -0.032 0.00 0.00 +0.196 A ATOM 63 N LIG 1 -1.907 -5.429 0.954 0.00 0.00 -0.244 NA ATOM 64 C LIG 1 -1.416 -4.396 1.711 0.00 0.00 +0.133 A ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 25