REMARK Name = BDB019017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.740 -0.633 0.00 0.00 +0.107 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.207 -0.298 -1.789 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -2.732 0.592 -0.845 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -3.301 1.406 -0.649 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.503 -1.095 -2.398 0.00 0.00 -0.270 OA BRANCH 2 8 ATOM 6 C LIG 1 -6.945 0.261 -1.451 0.00 0.00 +0.109 A ATOM 7 C LIG 1 -5.588 0.194 -1.117 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -4.665 -0.220 -2.082 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -5.112 -0.586 -3.361 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -6.467 -0.501 -3.688 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -7.388 -0.065 -2.737 0.00 0.00 +0.029 A BRANCH 6 12 ATOM 12 S LIG 1 -8.105 0.829 -0.232 0.00 0.00 +0.072 S ATOM 13 O LIG 1 -9.345 1.157 -0.899 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -7.409 1.797 0.588 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 N LIG 1 -8.309 -0.553 0.734 0.00 0.00 -0.213 N ATOM 16 H LIG 1 -8.264 -0.266 1.715 0.00 0.00 +0.174 HD BRANCH 15 18 ATOM 17 C LIG 1 -10.652 -1.215 1.109 0.00 0.00 +0.153 A ATOM 18 C LIG 1 -9.427 -1.391 0.412 0.00 0.00 +0.092 A ATOM 19 C LIG 1 -9.321 -2.301 -0.644 0.00 0.00 +0.056 A ATOM 20 C LIG 1 -10.454 -3.020 -0.961 0.00 0.00 +0.072 A ATOM 21 N LIG 1 -10.657 -3.987 -1.954 0.00 0.00 -0.295 N ATOM 22 C LIG 1 -11.997 -4.435 -1.895 0.00 0.00 +0.330 A ATOM 23 N LIG 1 -12.600 -3.725 -0.833 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -13.967 -3.851 -0.417 0.00 0.00 +0.154 C ATOM 25 O LIG 1 -12.525 -5.266 -2.617 0.00 0.00 -0.246 OA ATOM 26 C LIG 1 -9.672 -4.429 -2.899 0.00 0.00 +0.154 C ATOM 27 C LIG 1 -11.657 -2.860 -0.266 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -11.784 -1.974 0.783 0.00 0.00 +0.076 A BRANCH 17 29 ATOM 29 O LIG 1 -10.644 -0.325 2.167 0.00 0.00 -0.454 OA BRANCH 29 32 ATOM 30 C LIG 1 -13.334 2.119 1.497 0.00 0.00 +0.124 A ATOM 31 C LIG 1 -12.240 1.278 1.279 0.00 0.00 +0.091 A ATOM 32 C LIG 1 -11.741 0.490 2.318 0.00 0.00 +0.132 A ATOM 33 C LIG 1 -12.308 0.562 3.589 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -13.403 1.395 3.809 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -13.919 2.169 2.764 0.00 0.00 +0.046 A BRANCH 30 36 ATOM 36 O LIG 1 -13.735 2.828 0.398 0.00 0.00 -0.492 OA BRANCH 36 37 ATOM 37 C LIG 1 -14.763 3.799 0.587 0.00 0.00 +0.229 C BRANCH 37 39 ATOM 38 C LIG 1 -13.778 5.321 -1.183 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -14.999 4.530 -0.733 0.00 0.00 +0.038 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 17 29 ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 6 12 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 40 ATOM 40 C LIG 1 -1.015 1.403 0.710 0.00 0.00 +0.047 C BRANCH 40 41 ATOM 41 C LIG 1 0.481 1.556 0.965 0.00 0.00 +0.161 C BRANCH 41 42 ATOM 42 O LIG 1 1.034 2.420 -0.026 0.00 0.00 -0.377 OA BRANCH 42 43 ATOM 43 C LIG 1 2.408 2.735 0.210 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 3.352 1.639 -0.286 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 4.694 2.045 -0.035 0.00 0.00 -0.375 OA BRANCH 45 46 ATOM 46 C LIG 1 5.684 1.208 -0.640 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 5.760 -0.206 -0.053 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 6.068 -0.132 1.342 0.00 0.00 -0.377 OA BRANCH 48 49 ATOM 49 C LIG 1 6.229 -1.411 1.951 0.00 0.00 +0.161 C BRANCH 49 50 ATOM 50 C LIG 1 7.662 -1.915 1.822 0.00 0.00 +0.047 C BRANCH 50 51 ATOM 51 C LIG 1 8.656 -0.958 2.478 0.00 0.00 +0.106 C BRANCH 51 52 ATOM 52 N LIG 1 10.005 -1.484 2.455 0.00 0.00 -0.312 N ATOM 53 H LIG 1 10.654 -1.165 1.736 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 10.444 -2.444 3.339 0.00 0.00 +0.251 C ATOM 55 O LIG 1 9.737 -2.933 4.217 0.00 0.00 -0.272 OA BRANCH 54 56 ATOM 56 C LIG 1 11.908 -2.852 3.168 0.00 0.00 +0.324 C BRANCH 56 57 ATOM 57 O LIG 1 12.443 -2.309 1.966 0.00 0.00 -0.482 OA BRANCH 57 58 ATOM 58 C LIG 1 13.790 -2.371 1.798 0.00 0.00 +0.134 A ATOM 59 C LIG 1 14.347 -1.536 0.845 0.00 0.00 +0.091 A ATOM 60 C LIG 1 13.735 -0.530 -0.028 0.00 0.00 +0.258 C ATOM 61 N LIG 1 14.745 -0.010 -0.797 0.00 0.00 -0.222 N ATOM 62 C LIG 1 15.960 -0.524 -0.441 0.00 0.00 +0.255 C ATOM 63 O LIG 1 17.068 -0.228 -0.844 0.00 0.00 -0.270 OA ATOM 64 O LIG 1 12.553 -0.233 -0.042 0.00 0.00 -0.269 OA ATOM 65 C LIG 1 15.707 -1.529 0.588 0.00 0.00 +0.053 A ATOM 66 C LIG 1 16.588 -2.356 1.256 0.00 0.00 +0.014 A ATOM 67 C LIG 1 16.049 -3.217 2.213 0.00 0.00 +0.004 A ATOM 68 C LIG 1 14.663 -3.227 2.482 0.00 0.00 +0.046 A BRANCH 61 69 ATOM 69 C LIG 1 14.550 1.129 -1.683 0.00 0.00 +0.171 C ATOM 70 C LIG 1 14.960 2.413 -0.954 0.00 0.00 +0.240 C ATOM 71 O LIG 1 15.005 2.522 0.269 0.00 0.00 -0.273 OA ATOM 72 N LIG 1 15.221 3.499 -1.761 0.00 0.00 -0.255 N ATOM 73 H LIG 1 15.483 4.351 -1.283 0.00 0.00 +0.158 HD ATOM 74 C LIG 1 15.338 3.522 -3.129 0.00 0.00 +0.219 C ATOM 75 O LIG 1 15.667 4.545 -3.720 0.00 0.00 -0.275 OA ATOM 76 C LIG 1 14.978 2.248 -3.860 0.00 0.00 +0.098 C ATOM 77 C LIG 1 15.290 1.022 -3.014 0.00 0.00 +0.041 C ENDBRANCH 61 69 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 27