REMARK Name = BDB044488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.615 -1.920 0.175 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.343 -1.451 0.712 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.957 -3.186 -0.237 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.138 -3.967 -0.723 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.436 -3.588 -0.032 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 3.369 -2.668 -0.747 0.00 0.00 -0.291 N ATOM 7 C LIG 1 3.687 -1.428 -0.213 0.00 0.00 +0.237 C ATOM 8 O LIG 1 3.130 -1.018 0.816 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.670 -3.060 -2.120 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 4.789 -0.551 -0.852 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 4.465 0.830 -0.468 0.00 0.00 -0.302 N ATOM 12 H LIG 1 3.933 0.950 0.390 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 5.022 1.914 -1.109 0.00 0.00 +0.234 C ATOM 14 O LIG 1 5.758 1.785 -2.086 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 4.577 3.272 -0.536 0.00 0.00 +0.165 C ATOM 16 N LIG 1 5.441 4.370 -0.951 0.00 0.00 -0.256 N ATOM 17 C LIG 1 6.732 4.554 -0.527 0.00 0.00 +0.404 C ATOM 18 O LIG 1 7.419 5.516 -0.843 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 4.730 5.352 -1.738 0.00 0.00 +0.112 C ATOM 20 C LIG 1 3.279 5.141 -1.338 0.00 0.00 +0.021 C ATOM 21 C LIG 1 3.198 3.637 -1.101 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 7.130 3.550 0.295 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 8.476 3.517 0.832 0.00 0.00 +0.107 C ATOM 24 C LIG 1 8.741 4.714 1.750 0.00 0.00 +0.055 C ATOM 25 C LIG 1 8.524 2.233 1.676 0.00 0.00 +0.055 C ATOM 26 C LIG 1 9.520 3.404 -0.284 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 6.172 -0.948 -0.304 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 6.751 -2.197 -0.921 0.00 0.00 -0.045 A ATOM 29 C LIG 1 6.761 -3.408 -0.217 0.00 0.00 +0.004 A ATOM 30 C LIG 1 7.287 -4.561 -0.802 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.811 -4.511 -2.093 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.812 -3.310 -2.799 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.287 -2.157 -2.216 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 2.773 -3.802 1.455 0.00 0.00 +0.089 C BRANCH 34 35 ATOM 35 C LIG 1 2.017 -4.939 2.052 0.00 0.00 +0.061 A ATOM 36 N LIG 1 0.850 -4.706 2.738 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 0.419 -5.888 3.115 0.00 0.00 +0.196 A ATOM 38 N LIG 1 1.266 -6.878 2.709 0.00 0.00 -0.351 N ATOM 39 H LIG 1 1.142 -7.867 2.879 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 2.298 -6.288 2.033 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 -0.772 -1.448 0.384 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 -1.570 -1.284 -0.951 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 O LIG 1 -1.874 -2.547 -1.553 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -1.139 -3.165 -1.348 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.902 -0.504 -0.897 0.00 0.00 +0.046 C BRANCH 45 46 ATOM 46 C LIG 1 -4.201 -1.296 -0.581 0.00 0.00 +0.080 C BRANCH 46 49 ATOM 47 N LIG 1 -6.560 -1.079 -1.226 0.00 0.00 -0.304 N ATOM 48 H LIG 1 -6.584 -2.083 -1.115 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -5.394 -0.406 -0.950 0.00 0.00 +0.217 C ATOM 50 O LIG 1 -5.343 0.823 -0.954 0.00 0.00 -0.275 OA BRANCH 47 51 ATOM 51 C LIG 1 -7.821 -0.374 -1.497 0.00 0.00 +0.162 C BRANCH 51 52 ATOM 52 C LIG 1 -8.388 0.097 -0.131 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -7.797 1.257 0.332 0.00 0.00 -0.308 N ATOM 54 H LIG 1 -6.874 1.466 -0.056 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -9.222 -0.520 0.526 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -8.031 1.706 1.687 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 C LIG 1 -7.363 3.033 1.948 0.00 0.00 +0.058 A ATOM 58 N LIG 1 -6.147 3.014 2.553 0.00 0.00 -0.258 NA ATOM 59 C LIG 1 -5.528 4.201 2.736 0.00 0.00 +0.111 A ATOM 60 C LIG 1 -6.058 5.417 2.339 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -7.300 5.420 1.717 0.00 0.00 +0.003 A ATOM 62 C LIG 1 -7.963 4.214 1.513 0.00 0.00 +0.025 A ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 63 ATOM 63 C LIG 1 -8.756 -1.255 -2.365 0.00 0.00 +0.015 C ATOM 64 C LIG 1 -9.352 -2.478 -1.657 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 -10.822 0.323 -2.243 0.00 0.00 +0.004 C ATOM 66 C LIG 1 -9.838 -0.443 -3.111 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 51 63 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 67 ATOM 67 C LIG 1 -4.286 -1.800 0.886 0.00 0.00 -0.005 C ATOM 68 C LIG 1 -5.281 -2.953 1.060 0.00 0.00 +0.008 C ATOM 69 C LIG 1 -4.601 -0.700 1.903 0.00 0.00 +0.008 C ENDBRANCH 46 67 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 70 ATOM 70 C LIG 1 -0.709 -0.202 1.305 0.00 0.00 +0.028 C BRANCH 70 71 ATOM 71 C LIG 1 0.133 1.010 0.829 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -0.594 1.915 -0.163 0.00 0.00 +0.007 C ATOM 73 C LIG 1 0.545 1.847 2.048 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 41 70 ENDBRANCH 1 41 TORSDOF 26