REMARK Name = BDB013788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 -2.650 -0.637 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.965 -2.933 -1.310 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.089 -2.028 -1.241 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.051 -0.852 -0.489 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.232 -0.589 0.211 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.286 -1.504 0.154 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.065 0.118 -0.459 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.279 -0.412 -0.074 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.295 -1.391 0.192 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -0.876 1.274 -0.806 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.533 0.201 -0.463 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -3.783 1.650 -0.045 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -5.243 1.797 -0.135 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -5.751 2.888 -0.833 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -4.995 3.635 -1.473 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -5.888 0.480 -0.015 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.717 -0.501 0.187 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -6.945 0.245 1.088 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.363 -1.069 1.178 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.881 -1.796 0.669 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.424 1.134 1.781 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.387 -1.514 2.115 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.918 -2.879 1.684 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.114 -3.923 2.610 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.550 -5.175 2.154 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.831 -5.389 0.804 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.696 -4.344 -0.104 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.852 -3.739 4.083 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.754 -2.273 4.488 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.249 -3.098 0.332 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.823 -1.523 3.544 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.261 3.259 -0.765 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -8.104 2.976 -2.057 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -8.129 1.480 -2.398 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -7.585 3.735 -3.297 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -9.565 3.417 -1.803 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -7.219 4.722 -0.530 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -6.624 5.210 -1.193 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -7.217 5.269 0.738 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -7.442 4.620 1.750 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.865 6.779 0.738 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -5.425 6.936 1.218 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -7.769 7.554 1.606 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -7.421 8.506 1.690 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -9.134 7.571 1.107 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 47 ATOM 46 N LIG 1 4.551 -3.227 -1.087 0.00 0.00 -0.289 N ATOM 47 C LIG 1 3.253 -3.649 -0.710 0.00 0.00 +0.247 C ATOM 48 O LIG 1 2.942 -4.805 -0.445 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 5.579 -4.295 -1.065 0.00 0.00 +0.104 C ATOM 50 C LIG 1 5.375 -5.314 -2.199 0.00 0.00 +0.033 C BRANCH 49 51 ATOM 51 C LIG 1 5.808 -4.883 0.335 0.00 0.00 -0.027 A ATOM 52 C LIG 1 5.725 -4.048 1.471 0.00 0.00 +0.014 A ATOM 53 C LIG 1 5.993 -4.521 2.765 0.00 0.00 -0.018 A ATOM 54 C LIG 1 6.350 -5.875 2.940 0.00 0.00 -0.018 A ATOM 55 C LIG 1 6.612 -6.351 4.233 0.00 0.00 +0.008 A ATOM 56 C LIG 1 6.533 -5.501 5.337 0.00 0.00 +0.001 A ATOM 57 C LIG 1 6.187 -4.165 5.163 0.00 0.00 +0.001 A ATOM 58 C LIG 1 6.424 -6.712 1.818 0.00 0.00 +0.009 A ATOM 59 C LIG 1 5.914 -3.677 3.886 0.00 0.00 +0.008 A ATOM 60 C LIG 1 6.171 -6.220 0.535 0.00 0.00 +0.006 A ENDBRANCH 49 51 ENDBRANCH 46 49 BRANCH 46 61 ATOM 61 C LIG 1 4.672 -2.145 -2.087 0.00 0.00 +0.131 C BRANCH 61 64 ATOM 62 C LIG 1 5.834 0.178 -0.345 0.00 0.00 +0.237 C ATOM 63 N LIG 1 6.569 -0.674 -1.149 0.00 0.00 -0.291 N ATOM 64 C LIG 1 5.996 -1.350 -2.318 0.00 0.00 +0.098 C ATOM 65 C LIG 1 7.012 -2.046 -3.244 0.00 0.00 +0.059 C ATOM 66 C LIG 1 8.323 -2.442 -2.631 0.00 0.00 -0.041 A ATOM 67 C LIG 1 8.642 -2.064 -1.323 0.00 0.00 -0.027 A ATOM 68 C LIG 1 9.889 -2.430 -0.791 0.00 0.00 +0.005 A ATOM 69 C LIG 1 10.809 -3.151 -1.558 0.00 0.00 +0.000 A ATOM 70 C LIG 1 10.488 -3.517 -2.860 0.00 0.00 +0.000 A ATOM 71 C LIG 1 9.254 -3.164 -3.394 0.00 0.00 +0.004 A ATOM 72 C LIG 1 7.650 -1.357 -0.443 0.00 0.00 +0.143 C ATOM 73 O LIG 1 5.785 -0.036 0.880 0.00 0.00 -0.274 OA BRANCH 62 74 ATOM 74 C LIG 1 5.039 1.432 -0.889 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 5.231 2.131 -2.287 0.00 0.00 -0.011 C ATOM 76 C LIG 1 6.633 1.948 -2.909 0.00 0.00 +0.013 C ATOM 77 C LIG 1 4.131 1.611 -3.258 0.00 0.00 +0.013 C ATOM 78 C LIG 1 4.942 3.660 -2.223 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C LIG 1 6.324 3.007 0.570 0.00 0.00 +0.230 C ATOM 80 N LIG 1 5.125 2.389 0.247 0.00 0.00 -0.302 N ATOM 81 H LIG 1 4.588 2.113 1.062 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 7.347 2.869 -0.103 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 6.305 3.846 1.878 0.00 0.00 +0.137 C ATOM 84 C LIG 1 5.000 4.626 2.059 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 7.423 5.899 1.083 0.00 0.00 +0.101 C ATOM 86 N LIG 1 7.512 4.716 1.938 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 8.294 4.143 1.585 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 62 74 ENDBRANCH 61 64 ENDBRANCH 46 61 ENDBRANCH 1 47 TORSDOF 19