REMARK Name = BDB015290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.782 2.399 1.324 0.00 0.00 -0.335 N ATOM 2 H LIG 1 2.616 2.044 1.790 0.00 0.00 +0.147 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 -3.578 -0.733 -0.174 0.00 0.00 +0.237 C ATOM 4 N LIG 1 -3.821 0.205 0.847 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -3.930 -0.388 2.220 0.00 0.00 +0.167 C ATOM 6 C LIG 1 -3.165 0.356 3.337 0.00 0.00 +0.067 C ATOM 7 C LIG 1 -1.840 0.868 2.845 0.00 0.00 -0.040 A ATOM 8 C LIG 1 -1.806 1.426 1.565 0.00 0.00 -0.025 A ATOM 9 C LIG 1 -0.617 1.969 1.065 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.573 1.901 1.796 0.00 0.00 +0.028 A ATOM 11 C LIG 1 0.511 1.369 3.091 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -0.682 0.859 3.619 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.080 1.463 0.768 0.00 0.00 +0.144 C ATOM 14 O LIG 1 -2.842 -1.708 0.008 0.00 0.00 -0.274 OA BRANCH 5 15 ATOM 15 C LIG 1 -5.421 -0.442 2.608 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -6.162 0.659 2.211 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -5.642 1.484 1.947 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -5.887 -1.333 3.311 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -7.535 0.865 2.658 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -8.284 1.882 1.807 0.00 0.00 -0.024 A ATOM 21 C LIG 1 -9.523 2.346 2.298 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -10.284 3.253 1.553 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.818 3.710 0.323 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.601 3.254 -0.174 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.039 1.787 3.597 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -8.943 1.701 4.657 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -7.842 2.340 0.558 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -7.553 1.324 4.126 0.00 0.00 +0.027 C ENDBRANCH 16 19 ENDBRANCH 5 15 BRANCH 3 29 ATOM 29 C LIG 1 -4.404 -0.600 -1.496 0.00 0.00 +0.164 C BRANCH 29 31 ATOM 30 C LIG 1 -6.768 -1.358 -1.737 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -5.826 -0.551 -1.117 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -6.046 -0.200 -0.192 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -6.519 -2.008 -2.749 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -8.162 -1.353 -1.061 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -8.153 -2.244 0.174 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -9.424 -3.066 -2.321 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -9.236 -1.649 -2.036 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -8.990 -1.185 -2.913 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 39 ATOM 39 C LIG 1 -3.990 0.477 -2.551 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -4.441 1.910 -2.191 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -4.630 0.134 -3.920 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -2.461 0.426 -2.778 0.00 0.00 +0.013 C ENDBRANCH 29 39 ENDBRANCH 3 29 ENDBRANCH 1 10 BRANCH 1 43 ATOM 43 C LIG 1 1.986 2.784 -0.082 0.00 0.00 +0.197 C BRANCH 43 44 ATOM 44 C LIG 1 1.806 1.626 -1.081 0.00 0.00 +0.230 C ATOM 45 N LIG 1 2.053 0.380 -0.561 0.00 0.00 -0.310 N ATOM 46 H LIG 1 2.143 0.342 0.453 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 1.509 1.814 -2.259 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 1.873 -0.869 -1.289 0.00 0.00 +0.092 C ATOM 49 C LIG 1 2.142 -2.075 -0.377 0.00 0.00 +0.131 C ATOM 50 N LIG 1 3.578 -2.319 -0.488 0.00 0.00 -0.287 N ATOM 51 C LIG 1 4.229 -3.131 0.412 0.00 0.00 +0.237 C ATOM 52 O LIG 1 3.633 -3.621 1.377 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 4.168 -1.510 -1.561 0.00 0.00 +0.164 C ATOM 54 C LIG 1 2.947 -1.054 -2.369 0.00 0.00 +0.055 C BRANCH 53 55 ATOM 55 C LIG 1 4.936 -0.282 -1.004 0.00 0.00 +0.234 C ATOM 56 N LIG 1 5.539 0.487 -1.979 0.00 0.00 -0.307 N ATOM 57 H LIG 1 5.590 0.147 -2.931 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 4.986 -0.002 0.194 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 6.335 1.660 -1.649 0.00 0.00 +0.103 C ATOM 60 C LIG 1 6.263 2.697 -2.759 0.00 0.00 -0.024 A ATOM 61 C LIG 1 7.402 3.437 -3.138 0.00 0.00 -0.042 A ATOM 62 C LIG 1 7.293 4.406 -4.146 0.00 0.00 +0.004 A ATOM 63 C LIG 1 6.067 4.669 -4.757 0.00 0.00 +0.000 A ATOM 64 C LIG 1 4.935 3.965 -4.364 0.00 0.00 +0.000 A ATOM 65 C LIG 1 8.757 3.188 -2.518 0.00 0.00 +0.035 C ATOM 66 C LIG 1 8.681 2.438 -1.191 0.00 0.00 +0.007 C ATOM 67 C LIG 1 5.030 2.992 -3.369 0.00 0.00 +0.006 A ATOM 68 C LIG 1 7.776 1.225 -1.336 0.00 0.00 +0.027 C ENDBRANCH 56 59 ENDBRANCH 53 55 BRANCH 51 69 ATOM 69 C LIG 1 5.742 -3.403 0.215 0.00 0.00 +0.164 C BRANCH 69 70 ATOM 70 C LIG 1 6.055 -4.852 -0.274 0.00 0.00 -0.011 C ATOM 71 C LIG 1 5.346 -5.121 -1.615 0.00 0.00 +0.013 C ATOM 72 C LIG 1 5.619 -5.928 0.737 0.00 0.00 +0.013 C ATOM 73 C LIG 1 7.574 -5.002 -0.514 0.00 0.00 +0.013 C ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 N LIG 1 6.345 -3.104 1.512 0.00 0.00 -0.302 N ATOM 75 H LIG 1 5.778 -3.337 2.319 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 7.385 -2.215 1.641 0.00 0.00 +0.230 C ATOM 77 O LIG 1 8.027 -1.813 0.669 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 7.754 -1.845 3.103 0.00 0.00 +0.137 C ATOM 79 C LIG 1 6.560 -1.325 3.904 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 80 N LIG 1 8.924 -0.929 3.119 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 9.544 -1.243 2.365 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 8.585 0.466 2.847 0.00 0.00 +0.101 C ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 69 74 ENDBRANCH 51 69 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18