REMARK Name = BDB044153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.293 0.281 -2.014 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.843 -1.031 -2.638 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 0.884 0.853 -1.015 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.684 0.057 -0.427 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.115 1.266 -1.875 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.078 2.326 -2.496 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 2.024 1.709 -0.683 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 3.351 0.917 -0.520 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 O LIG 1 4.404 1.838 -0.208 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 5.246 1.374 -0.387 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 3.346 -0.201 0.527 0.00 0.00 +0.129 C BRANCH 11 14 ATOM 12 N LIG 1 4.839 -1.868 1.451 0.00 0.00 -0.304 N ATOM 13 H LIG 1 4.528 -1.465 2.323 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 4.524 -1.139 0.323 0.00 0.00 +0.216 C ATOM 15 O LIG 1 5.116 -1.230 -0.745 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 6.053 -2.685 1.554 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 7.341 -1.829 1.430 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.524 -2.515 1.583 0.00 0.00 -0.302 N ATOM 19 H LIG 1 8.544 -3.530 1.613 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 7.321 -0.605 1.299 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.815 -1.866 1.345 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C LIG 1 10.825 -3.002 1.093 0.00 0.00 +0.231 C ATOM 23 O LIG 1 10.574 -4.179 1.351 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 12.024 -2.648 0.551 0.00 0.00 -0.328 N ATOM 25 H LIG 1 12.287 -1.685 0.371 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 12.711 -3.371 0.384 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 10.239 -0.991 2.536 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 11.314 0.016 2.196 0.00 0.00 -0.045 A ATOM 29 C LIG 1 12.600 -0.099 2.744 0.00 0.00 +0.004 A ATOM 30 C LIG 1 13.592 0.824 2.409 0.00 0.00 +0.000 A ATOM 31 C LIG 1 13.306 1.872 1.536 0.00 0.00 +0.000 A ATOM 32 C LIG 1 12.030 2.000 0.994 0.00 0.00 +0.000 A ATOM 33 C LIG 1 11.036 1.079 1.324 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 34 ATOM 34 C LIG 1 5.992 -4.041 0.823 0.00 0.00 +0.034 C BRANCH 34 36 ATOM 35 C LIG 1 5.839 -5.561 -1.167 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.022 -4.104 -0.716 0.00 0.00 -0.015 C ATOM 37 C LIG 1 7.310 -3.552 -1.326 0.00 0.00 +0.007 C ENDBRANCH 34 36 ENDBRANCH 16 34 ENDBRANCH 12 16 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 38 ATOM 38 C LIG 1 1.682 2.765 0.397 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 1.464 2.331 1.858 0.00 0.00 -0.015 C ATOM 40 C LIG 1 0.335 1.320 2.040 0.00 0.00 +0.007 C ATOM 41 C LIG 1 1.161 3.572 2.708 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 7 38 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 42 ATOM 42 N LIG 1 -2.303 0.916 -2.852 0.00 0.00 -0.303 N ATOM 43 H LIG 1 -1.946 1.509 -3.594 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -3.615 1.048 -2.455 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -4.056 0.538 -1.426 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 -4.491 1.887 -3.409 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 N LIG 1 -5.896 1.693 -3.056 0.00 0.00 -0.302 N ATOM 48 H LIG 1 -6.137 1.914 -2.092 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -6.623 0.655 -3.601 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -6.242 0.014 -4.578 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 C LIG 1 -8.030 0.461 -2.993 0.00 0.00 +0.162 C ATOM 52 N LIG 1 -8.162 1.054 -1.654 0.00 0.00 -0.288 N ATOM 53 C LIG 1 -7.830 0.504 -0.436 0.00 0.00 +0.237 C ATOM 54 O LIG 1 -7.994 1.159 0.606 0.00 0.00 -0.274 OA ATOM 55 C LIG 1 -8.940 2.284 -1.702 0.00 0.00 +0.109 C ATOM 56 C LIG 1 -9.105 2.599 -3.181 0.00 0.00 +0.021 C ATOM 57 C LIG 1 -9.064 1.220 -3.830 0.00 0.00 +0.033 C BRANCH 53 58 ATOM 58 C LIG 1 -7.235 -0.926 -0.360 0.00 0.00 +0.165 C BRANCH 58 59 ATOM 59 N LIG 1 -6.627 -1.032 0.973 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -6.850 -0.282 1.620 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -5.718 -2.002 1.313 0.00 0.00 +0.216 C ATOM 62 O LIG 1 -5.354 -2.880 0.535 0.00 0.00 -0.276 OA BRANCH 61 63 ATOM 63 C LIG 1 -5.215 -1.900 2.752 0.00 0.00 +0.069 C ATOM 64 C LIG 1 -6.350 -2.182 3.735 0.00 0.00 +0.017 C ATOM 65 C LIG 1 -4.056 -2.861 2.997 0.00 0.00 +0.017 C ENDBRANCH 61 63 ENDBRANCH 58 59 BRANCH 58 66 ATOM 66 C LIG 1 -8.266 -2.040 -0.595 0.00 0.00 +0.088 C BRANCH 66 67 ATOM 67 C LIG 1 -9.594 -1.790 0.036 0.00 0.00 +0.061 A ATOM 68 N LIG 1 -10.589 -1.154 -0.674 0.00 0.00 -0.241 NA ATOM 69 C LIG 1 -11.610 -1.079 0.148 0.00 0.00 +0.196 A ATOM 70 N LIG 1 -11.327 -1.656 1.353 0.00 0.00 -0.351 N ATOM 71 H LIG 1 -11.960 -1.718 2.138 0.00 0.00 +0.166 HD ATOM 72 C LIG 1 -10.043 -2.118 1.298 0.00 0.00 +0.107 A ENDBRANCH 66 67 ENDBRANCH 58 66 ENDBRANCH 53 58 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 73 ATOM 73 C LIG 1 -4.098 3.374 -3.417 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -4.211 4.078 -2.083 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -3.096 4.189 -1.241 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -3.204 4.816 0.001 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -4.425 5.345 0.412 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -5.538 5.250 -0.421 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -5.431 4.625 -1.664 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 46 73 ENDBRANCH 44 46 ENDBRANCH 1 42 TORSDOF 27