REMARK Name = BDB044523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.908 -1.018 3.021 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.323 -1.436 3.849 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.573 0.003 2.383 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.046 0.676 1.496 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.995 0.287 2.911 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 N LIG 1 3.701 1.034 1.871 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.232 1.885 1.570 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.383 0.331 0.884 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.582 -0.889 0.961 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.886 1.184 -0.301 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 5.711 0.326 -1.140 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.332 -0.580 -1.400 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 7.067 0.315 -1.035 0.00 0.00 +0.401 C ATOM 14 O LIG 1 7.746 1.180 -0.506 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 7.529 -0.822 -1.591 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 8.945 -1.005 -1.498 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 9.245 -2.443 -1.840 0.00 0.00 -0.010 A ATOM 18 C LIG 1 9.926 -3.264 -0.935 0.00 0.00 +0.007 A ATOM 19 C LIG 1 10.187 -4.602 -1.250 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.775 -5.134 -2.472 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.088 -4.331 -3.380 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.819 -2.998 -3.065 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 3.701 1.766 -1.095 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 4.096 2.629 -2.276 0.00 0.00 -0.045 A ATOM 25 C LIG 1 3.520 2.401 -3.536 0.00 0.00 +0.007 A ATOM 26 C LIG 1 3.862 3.199 -4.630 0.00 0.00 +0.045 A ATOM 27 C LIG 1 4.766 4.241 -4.463 0.00 0.00 +0.117 A ATOM 28 C LIG 1 5.330 4.503 -3.220 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.992 3.700 -2.125 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 O LIG 1 5.074 4.998 -5.556 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 5.735 5.661 -5.290 0.00 0.00 +0.292 HD ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 32 ATOM 32 C LIG 1 2.966 1.030 4.264 0.00 0.00 +0.012 C ATOM 33 C LIG 1 2.255 2.385 4.199 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.381 1.202 4.821 0.00 0.00 +0.009 C ENDBRANCH 5 32 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 -0.461 -1.413 2.670 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 -1.470 -0.470 3.397 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 -1.277 0.910 3.021 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -0.618 0.925 2.288 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -2.951 -0.799 3.198 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 -3.061 0.084 0.943 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -2.912 0.959 1.440 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -3.330 -0.998 1.748 0.00 0.00 +0.216 C ATOM 43 O LIG 1 -3.833 -2.044 1.352 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 -3.610 0.210 -0.408 0.00 0.00 +0.156 C ATOM 45 C LIG 1 -3.314 -1.001 -1.291 0.00 0.00 +0.038 C BRANCH 44 48 ATOM 46 N LIG 1 -5.863 0.434 -1.437 0.00 0.00 -0.308 N ATOM 47 H LIG 1 -5.542 -0.222 -2.140 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -5.108 0.590 -0.294 0.00 0.00 +0.233 C ATOM 49 O LIG 1 -5.587 1.065 0.736 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -7.316 0.608 -1.417 0.00 0.00 +0.102 C BRANCH 50 51 ATOM 51 C LIG 1 -8.024 -0.768 -1.255 0.00 0.00 +0.145 C BRANCH 51 52 ATOM 52 O LIG 1 -7.558 -1.638 -2.311 0.00 0.00 -0.389 OA ATOM 53 H LIG 1 -7.993 -2.501 -2.188 0.00 0.00 +0.210 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 C LIG 1 -7.789 -1.458 0.097 0.00 0.00 +0.153 C BRANCH 54 55 ATOM 55 C LIG 1 -8.301 -0.717 1.307 0.00 0.00 +0.309 C ATOM 56 O LIG 1 -7.981 -1.004 2.454 0.00 0.00 -0.251 OA BRANCH 55 58 ATOM 57 C LIG 1 -9.635 1.048 2.077 0.00 0.00 +0.280 C ATOM 58 O LIG 1 -9.213 0.237 0.982 0.00 0.00 -0.468 OA ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 50 51 BRANCH 50 59 ATOM 59 C LIG 1 -7.765 1.312 -2.719 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 -7.200 2.744 -2.888 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -7.623 3.688 -1.763 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -7.644 3.326 -4.237 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 50 59 ENDBRANCH 46 50 ENDBRANCH 44 48 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 63 ATOM 63 C LIG 1 -0.673 -2.901 3.018 0.00 0.00 +0.028 C BRANCH 63 64 ATOM 64 C LIG 1 0.068 -3.936 2.139 0.00 0.00 -0.015 C ATOM 65 C LIG 1 -0.263 -3.786 0.651 0.00 0.00 +0.007 C ATOM 66 C LIG 1 1.580 -3.948 2.348 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 35 63 ENDBRANCH 1 35 TORSDOF 28