REMARK Name = BDB013770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.103 -1.593 -1.193 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.831 -2.146 -1.401 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.320 -1.441 -1.040 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.213 -0.164 -0.478 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.049 0.377 -0.224 0.00 0.00 +0.013 A ATOM 6 C LIG 1 2.196 -0.331 -0.586 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.406 0.682 -0.209 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.439 0.561 -1.115 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.262 0.002 -1.944 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.412 1.488 0.713 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.437 1.617 -1.230 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.493 1.610 -0.099 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -5.766 1.184 -0.710 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -6.732 2.197 -0.714 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -6.685 3.154 -1.490 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -5.442 0.629 -2.026 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.254 1.438 -2.509 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -5.091 -0.868 -1.869 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -5.782 -1.471 -0.838 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.202 -0.832 -0.169 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.346 -1.475 -2.635 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.434 -2.789 -0.325 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -6.630 -3.376 0.407 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -6.516 -3.913 1.704 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -7.660 -4.410 2.345 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.896 -4.423 1.699 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.003 -3.941 0.399 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.198 -3.931 2.438 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -4.008 -3.849 1.486 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.879 -3.428 -0.245 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.172 -2.661 0.551 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.800 2.061 0.392 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -9.208 1.669 -0.167 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -10.232 1.648 0.989 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -9.724 2.645 -1.246 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -9.158 0.257 -0.774 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -7.812 3.348 1.091 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -8.011 4.165 0.525 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -6.972 3.555 2.175 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -6.299 2.655 2.671 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.985 5.012 2.694 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -5.584 5.388 3.172 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -7.930 5.186 3.821 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -7.893 6.153 4.138 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -9.303 4.838 3.493 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 3.336 -2.312 -1.688 0.00 0.00 +0.143 C BRANCH 46 48 ATOM 47 C LIG 1 5.600 -1.810 -0.642 0.00 0.00 +0.237 C ATOM 48 N LIG 1 4.374 -2.475 -0.667 0.00 0.00 -0.291 N ATOM 49 O LIG 1 6.420 -2.020 0.260 0.00 0.00 -0.274 OA BRANCH 47 52 ATOM 50 C LIG 1 6.532 1.144 -0.526 0.00 0.00 +0.237 C ATOM 51 N LIG 1 6.978 0.137 -1.372 0.00 0.00 -0.284 N ATOM 52 C LIG 1 5.969 -0.855 -1.816 0.00 0.00 +0.167 C ATOM 53 C LIG 1 6.387 -1.712 -3.035 0.00 0.00 +0.067 C ATOM 54 C LIG 1 7.673 -1.309 -3.708 0.00 0.00 -0.040 A ATOM 55 C LIG 1 8.648 -0.606 -2.985 0.00 0.00 -0.027 A ATOM 56 C LIG 1 9.868 -0.288 -3.597 0.00 0.00 +0.005 A ATOM 57 C LIG 1 10.104 -0.650 -4.926 0.00 0.00 +0.000 A ATOM 58 C LIG 1 9.129 -1.338 -5.647 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.920 -1.673 -5.038 0.00 0.00 +0.004 A ATOM 60 C LIG 1 8.379 -0.239 -1.549 0.00 0.00 +0.144 C ATOM 61 O LIG 1 5.327 1.245 -0.246 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 7.520 2.187 0.065 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 7.534 3.533 -0.728 0.00 0.00 -0.011 C ATOM 64 C LIG 1 6.154 4.216 -0.773 0.00 0.00 +0.013 C ATOM 65 C LIG 1 8.008 3.308 -2.176 0.00 0.00 +0.013 C ATOM 66 C LIG 1 8.529 4.506 -0.061 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 7.613 1.557 2.442 0.00 0.00 +0.230 C ATOM 68 N LIG 1 7.077 2.365 1.455 0.00 0.00 -0.302 N ATOM 69 H LIG 1 6.090 2.575 1.557 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 8.635 0.893 2.279 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 6.848 1.598 3.782 0.00 0.00 +0.137 C ATOM 72 C LIG 1 7.386 2.760 4.613 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 6.271 -0.754 3.902 0.00 0.00 +0.101 C ATOM 74 N LIG 1 7.037 0.327 4.519 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 8.030 0.084 4.455 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 47 52 BRANCH 48 76 ATOM 76 C LIG 1 4.076 -3.409 0.425 0.00 0.00 +0.143 C BRANCH 76 77 ATOM 77 C LIG 1 4.038 -4.842 -0.051 0.00 0.00 -0.030 A ATOM 78 C LIG 1 5.206 -5.479 -0.496 0.00 0.00 +0.005 A ATOM 79 C LIG 1 5.163 -6.797 -0.958 0.00 0.00 +0.000 A ATOM 80 C LIG 1 3.956 -7.495 -0.968 0.00 0.00 +0.000 A ATOM 81 C LIG 1 2.791 -6.874 -0.524 0.00 0.00 +0.000 A ATOM 82 C LIG 1 2.831 -5.554 -0.069 0.00 0.00 +0.005 A ENDBRANCH 76 77 ENDBRANCH 48 76 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19