REMARK Name = BDB006025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.332 0.366 -1.343 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.559 1.532 -1.355 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.843 1.468 -1.330 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.492 0.237 -1.275 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.716 -0.924 -1.190 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.682 -0.860 -1.223 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 6.044 0.794 0.148 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.451 0.154 0.156 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.448 0.874 0.284 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.574 -1.210 0.018 0.00 0.00 -0.285 N ATOM 11 C LIG 1 6.514 -2.192 -0.206 0.00 0.00 +0.078 C ATOM 12 C LIG 1 7.109 -3.521 0.313 0.00 0.00 +0.025 C ATOM 13 C LIG 1 8.424 -3.150 0.994 0.00 0.00 +0.034 C ATOM 14 C LIG 1 6.100 -2.365 -1.678 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.881 -1.097 -2.498 0.00 0.00 +0.111 C ATOM 16 N LIG 1 4.948 -0.131 -1.923 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.599 -0.482 -1.907 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.736 0.498 -1.466 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.055 1.444 -1.578 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 3.232 -1.591 -2.294 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 8.848 -1.863 0.297 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.560 1.043 -1.283 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 5.957 2.169 2.207 0.00 0.00 +0.230 C ATOM 24 N LIG 1 6.211 2.083 0.852 0.00 0.00 -0.301 N ATOM 25 H LIG 1 7.025 2.602 0.532 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 5.320 1.304 2.814 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.419 3.486 2.892 0.00 0.00 +0.137 C ATOM 28 C LIG 1 7.889 3.802 2.621 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 5.767 4.594 4.960 0.00 0.00 +0.101 C ATOM 30 N LIG 1 6.229 3.353 4.355 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 5.531 2.617 4.513 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 9.671 -2.122 -0.980 0.00 0.00 +0.234 C ATOM 33 N LIG 1 10.913 -2.691 -0.737 0.00 0.00 -0.310 N ATOM 34 H LIG 1 11.244 -2.768 0.218 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 9.258 -1.865 -2.113 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.843 -2.997 -1.783 0.00 0.00 +0.081 C ATOM 37 C LIG 1 13.343 -2.998 -1.569 0.00 0.00 +0.041 C ATOM 38 C LIG 1 12.594 -4.296 -1.754 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 13.936 -2.626 -0.232 0.00 0.00 -0.042 A ATOM 40 C LIG 1 13.772 -1.332 0.296 0.00 0.00 +0.004 A ATOM 41 C LIG 1 14.329 -0.973 1.526 0.00 0.00 +0.000 A ATOM 42 C LIG 1 15.076 -1.898 2.248 0.00 0.00 +0.000 A ATOM 43 C LIG 1 15.260 -3.183 1.743 0.00 0.00 +0.000 A ATOM 44 C LIG 1 14.699 -3.538 0.514 0.00 0.00 +0.004 A ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 45 ATOM 45 N LIG 1 -2.893 0.069 -1.330 0.00 0.00 -0.269 N ATOM 46 H LIG 1 -3.194 -0.891 -1.355 0.00 0.00 +0.156 HD ATOM 47 C LIG 1 -3.843 1.018 -1.645 0.00 0.00 +0.307 C ATOM 48 N LIG 1 -5.152 0.516 -1.769 0.00 0.00 -0.283 N ATOM 49 C LIG 1 -6.066 1.311 -2.617 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -7.272 1.930 -1.890 0.00 0.00 +0.176 C ATOM 51 C LIG 1 -8.605 1.340 -2.413 0.00 0.00 +0.238 C ATOM 52 O LIG 1 -9.447 2.104 -2.898 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -8.893 -0.006 -2.308 0.00 0.00 -0.285 N ATOM 54 C LIG 1 -7.939 -1.113 -2.203 0.00 0.00 +0.078 C ATOM 55 C LIG 1 -8.839 -2.357 -2.231 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -9.910 -1.951 -3.233 0.00 0.00 +0.034 C ATOM 57 C LIG 1 -7.015 -1.113 -0.987 0.00 0.00 +0.041 C ATOM 58 C LIG 1 -10.183 -0.488 -2.847 0.00 0.00 +0.162 C ATOM 59 C LIG 1 -5.547 -0.832 -1.341 0.00 0.00 +0.111 C ATOM 60 O LIG 1 -3.598 2.205 -1.850 0.00 0.00 -0.252 OA BRANCH 50 61 ATOM 61 N LIG 1 -7.095 1.955 -0.441 0.00 0.00 -0.301 N ATOM 62 H LIG 1 -6.157 2.204 -0.118 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 -8.081 2.394 0.420 0.00 0.00 +0.230 C ATOM 64 O LIG 1 -9.272 2.385 0.142 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 -7.530 2.771 1.814 0.00 0.00 +0.137 C ATOM 66 C LIG 1 -8.610 3.372 2.719 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 67 N LIG 1 -6.314 3.615 1.672 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 -5.891 3.730 2.591 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -6.590 4.944 1.131 0.00 0.00 +0.101 C ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 50 61 BRANCH 58 70 ATOM 70 C LIG 1 -11.415 -0.401 -1.916 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -11.390 0.565 -0.935 0.00 0.00 -0.310 N ATOM 72 H LIG 1 -10.585 1.192 -0.856 0.00 0.00 +0.149 HD ATOM 73 O LIG 1 -12.412 -1.100 -2.122 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -12.508 0.783 -0.069 0.00 0.00 +0.081 C ATOM 75 C LIG 1 -12.602 0.150 1.309 0.00 0.00 +0.041 C ATOM 76 C LIG 1 -12.383 1.633 1.157 0.00 0.00 +0.033 C BRANCH 75 77 ATOM 77 C LIG 1 -11.509 -0.758 1.830 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -11.293 -2.024 1.256 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -10.312 -2.891 1.740 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -9.520 -2.507 2.817 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -9.715 -1.264 3.412 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -10.704 -0.405 2.922 0.00 0.00 +0.004 A ENDBRANCH 75 77 ENDBRANCH 71 74 ENDBRANCH 58 70 ENDBRANCH 4 45 TORSDOF 14