REMARK Name = BDB044867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.259 0.284 -0.193 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.952 0.434 -1.138 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.157 0.685 -0.507 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.209 0.498 0.489 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.838 0.353 -2.361 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.432 0.662 -1.252 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.940 -0.789 -1.433 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.805 -1.778 -0.244 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.489 -1.351 1.061 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.012 -1.392 0.975 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.507 -2.776 0.567 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.849 -3.257 -0.722 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.324 -3.175 -0.652 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.434 1.690 -0.644 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.707 2.874 -0.262 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.764 2.632 -0.242 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.559 2.125 -1.617 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.381 1.020 -1.990 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.978 1.328 -2.696 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.469 3.236 -1.066 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -7.180 2.853 0.237 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 -8.262 3.846 0.581 0.00 0.00 +0.041 A ATOM 23 N LIG 1 -7.872 5.011 1.150 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -8.835 5.911 1.449 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -10.181 5.709 1.201 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.566 4.511 0.612 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -9.596 3.565 0.294 0.00 0.00 +0.023 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.269 -1.154 -0.586 0.00 0.00 +0.255 C ATOM 29 N LIG 1 1.362 -0.215 -1.019 0.00 0.00 -0.301 N ATOM 30 H LIG 1 1.290 -0.013 -2.014 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.285 -1.536 0.585 0.00 0.00 -0.272 OA BRANCH 28 32 ATOM 32 C LIG 1 3.267 -1.625 -1.655 0.00 0.00 +0.267 C BRANCH 32 33 ATOM 33 O LIG 1 4.285 -2.402 -1.008 0.00 0.00 -0.437 OA BRANCH 33 36 ATOM 34 C LIG 1 6.229 -3.128 0.653 0.00 0.00 +0.135 C ATOM 35 N LIG 1 6.518 -2.763 -0.724 0.00 0.00 -0.269 N ATOM 36 C LIG 1 5.515 -2.321 -1.574 0.00 0.00 +0.403 C ATOM 37 O LIG 1 5.718 -1.890 -2.704 0.00 0.00 -0.226 OA BRANCH 35 38 ATOM 38 C LIG 1 7.888 -2.399 -1.068 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 8.214 -0.891 -0.976 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 N LIG 1 8.030 -0.280 0.346 0.00 0.00 -0.287 N ATOM 41 C LIG 1 6.868 0.445 0.582 0.00 0.00 +0.305 C ATOM 42 N LIG 1 6.872 1.272 1.705 0.00 0.00 -0.281 N ATOM 43 C LIG 1 7.957 2.261 1.813 0.00 0.00 +0.137 C ATOM 44 C LIG 1 7.548 3.492 2.632 0.00 0.00 +0.179 C ATOM 45 O LIG 1 6.390 4.145 2.099 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 5.370 3.235 1.645 0.00 0.00 +0.179 C ATOM 47 C LIG 1 5.569 1.796 2.132 0.00 0.00 +0.137 C ATOM 48 O LIG 1 5.887 0.373 -0.159 0.00 0.00 -0.252 OA ATOM 49 C LIG 1 8.981 -0.651 1.383 0.00 0.00 +0.133 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 50 ATOM 50 C LIG 1 2.594 -2.405 -2.795 0.00 0.00 +0.089 C BRANCH 50 51 ATOM 51 C LIG 1 1.599 -3.457 -2.354 0.00 0.00 -0.043 A ATOM 52 C LIG 1 0.232 -3.291 -2.620 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -0.690 -4.257 -2.216 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -0.258 -5.396 -1.541 0.00 0.00 +0.000 A ATOM 55 C LIG 1 1.098 -5.572 -1.272 0.00 0.00 +0.000 A ATOM 56 C LIG 1 2.023 -4.609 -1.680 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 32 50 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 0.602 1.633 0.465 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C LIG 1 1.235 1.555 1.821 0.00 0.00 +0.038 A ATOM 59 N LIG 1 1.915 0.471 2.322 0.00 0.00 -0.348 N ATOM 60 H LIG 1 2.097 -0.411 1.847 0.00 0.00 +0.166 HD ATOM 61 C LIG 1 2.355 0.794 3.574 0.00 0.00 +0.196 A ATOM 62 N LIG 1 2.015 2.017 3.904 0.00 0.00 -0.244 NA ATOM 63 C LIG 1 1.320 2.499 2.825 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 22