REMARK Name = BDB064818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.757 0.591 0.056 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.173 1.522 -1.027 0.00 0.00 +0.233 C ATOM 3 O LIG 1 -1.226 1.206 -2.221 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.516 2.671 -0.715 0.00 0.00 -0.314 N ATOM 5 H LIG 1 -0.165 3.130 -1.549 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 0.070 3.044 0.556 0.00 0.00 +0.104 C ATOM 7 C LIG 1 0.844 4.355 0.455 0.00 0.00 +0.019 C ATOM 8 C LIG 1 2.091 4.301 -0.441 0.00 0.00 +0.003 C ATOM 9 C LIG 1 3.151 3.318 0.065 0.00 0.00 +0.028 C ATOM 10 C LIG 1 4.513 3.505 -0.626 0.00 0.00 +0.138 C ATOM 11 C LIG 1 5.604 2.765 0.181 0.00 0.00 +0.230 C ATOM 12 O LIG 1 5.424 1.667 0.696 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 6.783 3.469 0.260 0.00 0.00 -0.302 N ATOM 14 H LIG 1 6.899 4.238 -0.388 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 7.824 3.320 1.281 0.00 0.00 +0.170 C ATOM 16 C LIG 1 9.179 2.802 0.751 0.00 0.00 +0.237 C ATOM 17 O LIG 1 10.129 3.600 0.726 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 9.346 1.517 0.292 0.00 0.00 -0.288 N ATOM 19 C LIG 1 8.349 0.444 0.132 0.00 0.00 +0.162 C ATOM 20 C LIG 1 9.045 -0.585 -0.779 0.00 0.00 +0.033 C ATOM 21 C LIG 1 10.236 0.149 -1.370 0.00 0.00 +0.021 C ATOM 22 C LIG 1 7.983 -0.233 1.471 0.00 0.00 +0.234 C ATOM 23 O LIG 1 8.608 -0.011 2.511 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 6.970 -1.144 1.517 0.00 0.00 -0.302 N ATOM 25 H LIG 1 6.724 -1.420 2.463 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 6.047 -1.584 0.467 0.00 0.00 +0.159 C ATOM 27 C LIG 1 4.606 -1.610 1.036 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.410 -1.583 2.255 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.531 -1.766 0.204 0.00 0.00 -0.300 N ATOM 30 H LIG 1 2.651 -1.729 0.722 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.469 -1.745 -1.261 0.00 0.00 +0.187 C ATOM 32 C LIG 1 2.622 -0.556 -1.771 0.00 0.00 +0.236 C ATOM 33 O LIG 1 3.184 0.411 -2.311 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 1.266 -0.502 -1.665 0.00 0.00 -0.305 N ATOM 35 H LIG 1 0.862 0.332 -2.084 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 0.325 -1.400 -1.014 0.00 0.00 +0.200 C ATOM 37 C LIG 1 0.195 -0.999 0.451 0.00 0.00 +0.231 C ATOM 38 O LIG 1 0.991 -1.436 1.285 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 10.622 1.111 -0.266 0.00 0.00 +0.109 C ATOM 40 N LIG 1 -0.698 -0.050 0.841 0.00 0.00 -0.303 N ATOM 41 H LIG 1 -0.619 0.171 1.828 0.00 0.00 +0.149 HD ENDROOT BRANCH 10 42 ATOM 42 N LIG 1 4.540 3.032 -2.017 0.00 0.00 -0.320 NA ATOM 43 H LIG 1 4.244 2.043 -2.032 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 3.812 3.505 -2.552 0.00 0.00 +0.119 HD ENDBRANCH 10 42 BRANCH 31 45 ATOM 45 C LIG 1 3.185 -3.122 -1.936 0.00 0.00 +0.141 C ATOM 46 C LIG 1 2.863 -4.261 -0.969 0.00 0.00 +0.040 C BRANCH 45 47 ATOM 47 O LIG 1 2.140 -3.087 -2.910 0.00 0.00 -0.390 OA ATOM 48 H LIG 1 2.441 -2.545 -3.665 0.00 0.00 +0.210 HD ENDBRANCH 45 47 ENDBRANCH 31 45 BRANCH 15 49 ATOM 49 C LIG 1 7.420 2.766 2.643 0.00 0.00 +0.152 C BRANCH 49 50 ATOM 50 C LIG 1 6.655 3.801 3.413 0.00 0.00 +0.307 C ATOM 51 O LIG 1 5.609 4.337 3.077 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 7.238 4.129 4.582 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 6.631 4.792 4.967 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 15 49 BRANCH 26 54 ATOM 54 C LIG 1 6.474 -2.968 -0.051 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C LIG 1 6.450 -4.066 1.016 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C LIG 1 6.870 -5.401 0.463 0.00 0.00 +0.305 C ATOM 57 O LIG 1 7.681 -6.161 0.965 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 6.201 -5.751 -0.651 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 6.544 -6.650 -0.845 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 26 54 BRANCH 1 60 ATOM 60 C LIG 1 -2.763 1.314 0.971 0.00 0.00 +0.041 C BRANCH 60 61 ATOM 61 C LIG 1 -3.954 0.419 1.331 0.00 0.00 +0.098 C BRANCH 61 64 ATOM 62 N LIG 1 -5.896 -0.659 0.370 0.00 0.00 -0.304 N ATOM 63 H LIG 1 -5.780 -1.351 1.104 0.00 0.00 +0.149 HD ATOM 64 C LIG 1 -4.951 0.320 0.193 0.00 0.00 +0.214 C ATOM 65 O LIG 1 -4.934 1.062 -0.781 0.00 0.00 -0.276 OA BRANCH 62 66 ATOM 66 C LIG 1 -6.948 -0.884 -0.624 0.00 0.00 +0.163 C BRANCH 66 69 ATOM 67 N LIG 1 -8.977 -0.910 0.750 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -9.099 0.042 0.424 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 -8.049 -1.686 0.090 0.00 0.00 +0.234 C ATOM 70 O LIG 1 -8.043 -2.912 0.172 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -10.080 -1.490 1.521 0.00 0.00 +0.159 C BRANCH 71 72 ATOM 72 C LIG 1 -11.343 -1.761 0.670 0.00 0.00 +0.231 C ATOM 73 O LIG 1 -12.485 -1.773 1.119 0.00 0.00 -0.274 OA ATOM 74 N LIG 1 -11.118 -2.139 -0.625 0.00 0.00 -0.328 N ATOM 75 H LIG 1 -11.930 -2.495 -1.114 0.00 0.00 +0.145 HD ATOM 76 H LIG 1 -10.237 -2.596 -0.842 0.00 0.00 +0.145 HD ENDBRANCH 71 72 BRANCH 71 77 ATOM 77 C LIG 1 -10.372 -0.684 2.801 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 78 C LIG 1 -10.681 1.480 4.040 0.00 0.00 +0.007 C ATOM 79 C LIG 1 -10.479 0.850 2.659 0.00 0.00 -0.015 C ATOM 80 C LIG 1 -11.603 1.298 1.727 0.00 0.00 +0.007 C ENDBRANCH 77 79 ENDBRANCH 71 77 ENDBRANCH 67 71 ENDBRANCH 66 69 BRANCH 66 81 ATOM 81 C LIG 1 -6.420 -1.631 -1.859 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 C LIG 1 -7.418 -1.606 -2.993 0.00 0.00 -0.045 A ATOM 83 C LIG 1 -8.236 -2.714 -3.256 0.00 0.00 +0.004 A ATOM 84 C LIG 1 -9.175 -2.668 -4.287 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -9.308 -1.515 -5.061 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -8.497 -0.410 -4.810 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -7.556 -0.454 -3.781 0.00 0.00 +0.004 A ENDBRANCH 81 82 ENDBRANCH 66 81 ENDBRANCH 62 66 ENDBRANCH 61 64 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 21