REMARK Name = BDB019022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.015 0.313 1.423 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -1.180 -0.712 0.961 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.226 -1.261 1.822 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -0.089 -0.749 3.120 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.893 0.308 3.555 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.862 0.842 2.707 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.578 -2.454 1.439 0.00 0.00 +0.244 C ATOM 8 N LIG 1 0.834 -2.628 0.096 0.00 0.00 -0.311 N ATOM 9 H LIG 1 0.585 -1.912 -0.573 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.952 -3.231 2.309 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 1.425 -3.846 -0.416 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 2.786 -3.633 -1.074 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 3.919 -3.331 -0.088 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 4.118 -1.856 0.283 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 4.476 -0.982 -0.923 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 5.027 0.399 -0.549 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 6.347 0.403 0.232 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C LIG 1 7.445 -0.438 -0.420 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 N LIG 1 8.734 -0.268 0.218 0.00 0.00 -0.313 N ATOM 20 H LIG 1 9.527 0.004 -0.354 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 9.028 -0.830 1.442 0.00 0.00 +0.251 C ATOM 22 O LIG 1 8.196 -1.389 2.151 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 23 C LIG 1 10.497 -0.711 1.859 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 O LIG 1 11.307 0.011 0.934 0.00 0.00 -0.482 OA BRANCH 24 25 ATOM 25 C LIG 1 11.619 1.294 1.267 0.00 0.00 +0.134 A ATOM 26 C LIG 1 12.846 1.794 0.867 0.00 0.00 +0.091 A ATOM 27 C LIG 1 13.967 1.163 0.162 0.00 0.00 +0.258 C ATOM 28 N LIG 1 14.930 2.127 0.011 0.00 0.00 -0.222 N ATOM 29 C LIG 1 14.565 3.298 0.614 0.00 0.00 +0.255 C ATOM 30 O LIG 1 15.193 4.334 0.717 0.00 0.00 -0.270 OA ATOM 31 O LIG 1 14.016 -0.001 -0.186 0.00 0.00 -0.269 OA ATOM 32 C LIG 1 13.220 3.098 1.143 0.00 0.00 +0.053 A ATOM 33 C LIG 1 12.396 3.979 1.815 0.00 0.00 +0.014 A ATOM 34 C LIG 1 11.144 3.503 2.209 0.00 0.00 +0.004 A ATOM 35 C LIG 1 10.755 2.175 1.932 0.00 0.00 +0.046 A BRANCH 28 36 ATOM 36 C LIG 1 16.274 1.889 -0.494 0.00 0.00 +0.171 C ATOM 37 C LIG 1 17.080 1.123 0.561 0.00 0.00 +0.240 C ATOM 38 O LIG 1 16.822 1.136 1.764 0.00 0.00 -0.273 OA ATOM 39 N LIG 1 18.191 0.457 0.093 0.00 0.00 -0.255 N ATOM 40 H LIG 1 18.745 -0.024 0.788 0.00 0.00 +0.158 HD ATOM 41 C LIG 1 18.606 0.318 -1.208 0.00 0.00 +0.219 C ATOM 42 O LIG 1 19.634 -0.294 -1.481 0.00 0.00 -0.275 OA ATOM 43 C LIG 1 17.780 1.015 -2.264 0.00 0.00 +0.098 C ATOM 44 C LIG 1 16.327 1.155 -1.831 0.00 0.00 +0.041 C ENDBRANCH 28 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 45 ATOM 45 S LIG 1 -3.273 0.950 0.340 0.00 0.00 +0.072 S ATOM 46 O LIG 1 -3.686 2.235 0.864 0.00 0.00 -0.150 OA ATOM 47 O LIG 1 -2.796 0.808 -1.018 0.00 0.00 -0.150 OA BRANCH 45 48 ATOM 48 N LIG 1 -4.567 -0.117 0.627 0.00 0.00 -0.213 N ATOM 49 H LIG 1 -5.428 0.430 0.698 0.00 0.00 +0.174 HD BRANCH 48 51 ATOM 50 C LIG 1 -5.258 -1.211 -1.486 0.00 0.00 +0.153 A ATOM 51 C LIG 1 -4.633 -1.275 -0.213 0.00 0.00 +0.092 A ATOM 52 C LIG 1 -3.961 -2.432 0.192 0.00 0.00 +0.056 A ATOM 53 C LIG 1 -3.895 -3.470 -0.715 0.00 0.00 +0.072 A ATOM 54 N LIG 1 -3.267 -4.717 -0.610 0.00 0.00 -0.295 N ATOM 55 C LIG 1 -3.438 -5.423 -1.821 0.00 0.00 +0.330 A ATOM 56 N LIG 1 -4.206 -4.582 -2.658 0.00 0.00 -0.295 N ATOM 57 C LIG 1 -4.593 -4.881 -4.006 0.00 0.00 +0.154 C ATOM 58 O LIG 1 -3.003 -6.530 -2.095 0.00 0.00 -0.246 OA ATOM 59 C LIG 1 -2.522 -5.181 0.526 0.00 0.00 +0.154 C ATOM 60 C LIG 1 -4.476 -3.386 -1.984 0.00 0.00 +0.073 A ATOM 61 C LIG 1 -5.164 -2.267 -2.399 0.00 0.00 +0.076 A BRANCH 50 62 ATOM 62 O LIG 1 -5.934 -0.080 -1.889 0.00 0.00 -0.454 OA BRANCH 62 65 ATOM 63 C LIG 1 -9.274 -0.552 -0.339 0.00 0.00 +0.127 A ATOM 64 C LIG 1 -8.036 -0.871 -0.901 0.00 0.00 +0.092 A ATOM 65 C LIG 1 -7.168 0.142 -1.314 0.00 0.00 +0.135 A ATOM 66 C LIG 1 -7.551 1.476 -1.178 0.00 0.00 +0.092 A ATOM 67 C LIG 1 -8.776 1.806 -0.592 0.00 0.00 +0.127 A ATOM 68 C LIG 1 -9.637 0.787 -0.172 0.00 0.00 +0.091 A BRANCH 67 69 ATOM 69 O LIG 1 -9.021 3.149 -0.510 0.00 0.00 -0.492 OA BRANCH 69 70 ATOM 70 C LIG 1 -10.074 3.601 0.343 0.00 0.00 +0.229 C BRANCH 70 71 ATOM 71 C LIG 1 -11.380 3.747 -0.435 0.00 0.00 +0.042 C BRANCH 71 72 ATOM 72 C LIG 1 -12.516 4.222 0.473 0.00 0.00 +0.019 C BRANCH 72 73 ATOM 73 C LIG 1 -13.873 4.297 -0.242 0.00 0.00 +0.084 C BRANCH 73 74 ATOM 74 N LIG 1 -13.887 5.159 -1.433 0.00 0.00 -0.308 NA ATOM 75 C LIG 1 -13.703 6.571 -1.095 0.00 0.00 +0.104 C ATOM 76 C LIG 1 -15.146 4.988 -2.163 0.00 0.00 +0.104 C ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 67 69 BRANCH 63 77 ATOM 77 O LIG 1 -10.031 -1.638 0.008 0.00 0.00 -0.492 OA BRANCH 77 78 ATOM 78 C LIG 1 -11.393 -1.399 0.366 0.00 0.00 +0.229 C BRANCH 78 80 ATOM 79 C LIG 1 -13.547 -2.611 0.873 0.00 0.00 +0.007 C ATOM 80 C LIG 1 -12.081 -2.754 0.503 0.00 0.00 +0.038 C ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 63 77 ENDBRANCH 62 65 ENDBRANCH 50 62 ENDBRANCH 48 51 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 28