REMARK Name = BDB062327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.972 0.506 1.823 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.405 0.365 1.877 0.00 0.00 +0.158 A ATOM 3 N LIG 1 1.281 1.226 1.306 0.00 0.00 -0.236 NA ATOM 4 C LIG 1 0.779 2.297 0.668 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -0.592 2.528 0.585 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.478 1.622 1.174 0.00 0.00 +0.050 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.625 3.261 0.111 0.00 0.00 -0.266 N ATOM 8 H LIG 1 1.204 4.125 -0.200 0.00 0.00 +0.157 HD ATOM 9 C LIG 1 2.997 3.312 0.095 0.00 0.00 +0.249 C ATOM 10 O LIG 1 3.559 4.371 -0.191 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 3.829 2.125 0.364 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.742 0.998 -0.460 0.00 0.00 +0.013 A ATOM 13 C LIG 1 4.583 -0.093 -0.230 0.00 0.00 +0.006 A ATOM 14 C LIG 1 5.530 -0.061 0.808 0.00 0.00 -0.030 A ATOM 15 C LIG 1 5.606 1.079 1.624 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.772 2.176 1.393 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 C LIG 1 6.425 -1.256 1.052 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 N LIG 1 7.856 -0.938 1.096 0.00 0.00 -0.290 N ATOM 19 C LIG 1 8.476 -0.905 2.349 0.00 0.00 +0.247 C ATOM 20 O LIG 1 7.866 -0.938 3.418 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 9.952 -0.823 2.427 0.00 0.00 +0.040 A ATOM 22 C LIG 1 10.762 -1.784 1.813 0.00 0.00 +0.060 A ATOM 23 C LIG 1 12.149 -1.687 1.920 0.00 0.00 +0.143 A ATOM 24 O LIG 1 12.869 -2.630 1.243 0.00 0.00 -0.481 OA ATOM 25 C LIG 1 14.264 -2.631 1.502 0.00 0.00 +0.325 C ATOM 26 C LIG 1 14.945 -1.433 2.162 0.00 0.00 +0.255 C ATOM 27 N LIG 1 14.107 -0.527 2.743 0.00 0.00 -0.280 N ATOM 28 H LIG 1 14.537 0.250 3.226 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 16.166 -1.299 2.212 0.00 0.00 -0.272 OA ATOM 30 C LIG 1 12.722 -0.646 2.657 0.00 0.00 +0.076 A ATOM 31 C LIG 1 11.914 0.294 3.299 0.00 0.00 +0.028 A ATOM 32 C LIG 1 10.525 0.200 3.192 0.00 0.00 +0.015 A ENDBRANCH 19 21 BRANCH 18 33 ATOM 33 C LIG 1 8.548 -0.823 -0.169 0.00 0.00 +0.077 C ATOM 34 C LIG 1 8.155 0.184 -1.222 0.00 0.00 +0.024 C ATOM 35 C LIG 1 9.448 0.345 -0.491 0.00 0.00 +0.024 C ENDBRANCH 18 33 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 36 ATOM 36 O LIG 1 -1.734 -0.396 2.500 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.817 -0.969 1.758 0.00 0.00 +0.230 C BRANCH 37 38 ATOM 38 C LIG 1 -2.342 -2.233 1.044 0.00 0.00 +0.060 C BRANCH 38 39 ATOM 39 C LIG 1 -3.499 -3.065 0.508 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 -3.907 -2.508 -1.878 0.00 0.00 +0.230 C ATOM 41 N LIG 1 -4.231 -2.400 -0.543 0.00 0.00 -0.314 N ATOM 42 H LIG 1 -5.086 -1.882 -0.347 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -2.925 -3.119 -2.291 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 -4.881 -1.788 -2.823 0.00 0.00 +0.197 C BRANCH 44 45 ATOM 45 N LIG 1 -6.047 -1.220 -2.110 0.00 0.00 -0.335 N ATOM 46 H LIG 1 -6.231 -0.252 -2.402 0.00 0.00 +0.147 HD BRANCH 45 55 ATOM 47 N LIG 1 -10.159 0.210 -1.897 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -8.803 0.107 -2.040 0.00 0.00 +0.256 C ATOM 49 O LIG 1 -7.983 0.988 -2.230 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -8.468 -1.316 -1.942 0.00 0.00 +0.070 A ATOM 51 C LIG 1 -9.656 -1.999 -1.746 0.00 0.00 +0.051 A ATOM 52 C LIG 1 -9.704 -3.372 -1.629 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -8.490 -4.053 -1.713 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -7.276 -3.353 -1.906 0.00 0.00 +0.024 A ATOM 55 C LIG 1 -7.236 -1.955 -2.041 0.00 0.00 +0.040 A ATOM 56 C LIG 1 -10.733 -1.013 -1.690 0.00 0.00 +0.255 C ATOM 57 O LIG 1 -11.904 -1.286 -1.507 0.00 0.00 -0.270 OA BRANCH 47 62 ATOM 58 C LIG 1 -10.700 4.216 0.818 0.00 0.00 +0.141 C ATOM 59 N LIG 1 -10.931 3.523 -0.438 0.00 0.00 -0.244 N ATOM 60 C LIG 1 -10.597 2.164 -0.493 0.00 0.00 +0.243 C ATOM 61 O LIG 1 -10.129 1.553 0.471 0.00 0.00 -0.273 OA ATOM 62 C LIG 1 -10.900 1.460 -1.821 0.00 0.00 +0.171 C ATOM 63 C LIG 1 -10.636 2.395 -2.990 0.00 0.00 +0.041 C ATOM 64 C LIG 1 -11.532 3.607 -2.840 0.00 0.00 +0.099 C ATOM 65 C LIG 1 -11.289 4.318 -1.528 0.00 0.00 +0.222 C ATOM 66 O LIG 1 -11.448 5.537 -1.452 0.00 0.00 -0.275 OA ENDBRANCH 47 62 ENDBRANCH 45 55 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15