REMARK Name = BDB017495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.221 -0.194 0.243 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.891 -0.849 0.620 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.489 1.163 0.407 0.00 0.00 +0.229 C ATOM 4 O LIG 1 0.251 2.067 0.034 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.815 1.438 1.147 0.00 0.00 +0.087 C ATOM 6 C LIG 1 -2.287 2.881 1.105 0.00 0.00 -0.010 A ATOM 7 C LIG 1 -3.617 2.965 0.685 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -4.270 4.186 0.630 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.581 5.352 1.006 0.00 0.00 -0.041 A ATOM 10 C LIG 1 -2.247 5.260 1.451 0.00 0.00 +0.004 A ATOM 11 N LIG 1 -4.115 1.687 0.357 0.00 0.00 -0.269 N ATOM 12 C LIG 1 -5.427 1.393 -0.004 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -6.333 2.224 -0.003 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.597 4.023 1.500 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.992 0.742 0.417 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -1.718 0.977 2.610 0.00 0.00 +0.027 C BRANCH 9 17 ATOM 17 C LIG 1 -4.279 6.693 0.950 0.00 0.00 +0.070 C BRANCH 17 18 ATOM 18 C LIG 1 -4.901 7.127 2.260 0.00 0.00 -0.043 A ATOM 19 C LIG 1 -4.347 8.190 2.986 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.921 8.599 4.191 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -6.052 7.950 4.668 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -6.610 8.355 5.817 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.617 6.894 3.968 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -6.044 6.481 2.760 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 9 17 BRANCH 12 25 ATOM 25 C LIG 1 -5.678 -0.095 -0.367 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 N LIG 1 -6.990 -0.330 -1.017 0.00 0.00 -0.287 NA ATOM 27 C LIG 1 -7.346 -1.781 -1.111 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.633 -2.008 -1.968 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -8.598 -1.375 -3.298 0.00 0.00 -0.311 NA ATOM 30 H LIG 1 -7.831 -1.777 -3.833 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -8.344 0.065 -3.121 0.00 0.00 +0.065 C ATOM 32 C LIG 1 -8.304 0.731 -4.495 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -7.019 0.313 -2.353 0.00 0.00 +0.103 C BRANCH 27 34 ATOM 34 C LIG 1 -7.566 -2.421 0.306 0.00 0.00 +0.105 C BRANCH 34 35 ATOM 35 N LIG 1 -8.056 -3.803 0.321 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -8.713 -4.240 1.577 0.00 0.00 +0.079 C ATOM 37 C LIG 1 -8.077 -3.707 2.874 0.00 0.00 +0.026 C ATOM 38 C LIG 1 -8.804 -5.787 1.629 0.00 0.00 +0.178 C ATOM 39 O LIG 1 -7.521 -6.427 1.633 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -6.541 -5.761 0.824 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -7.133 -4.810 -0.227 0.00 0.00 +0.113 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 3 5 BRANCH 1 49 ATOM 42 C LIG 1 6.110 -1.595 -1.180 0.00 0.00 +0.237 C ATOM 43 N LIG 1 5.171 -1.475 -2.208 0.00 0.00 -0.280 N ATOM 44 C LIG 1 4.301 -0.269 -2.125 0.00 0.00 +0.193 C ATOM 45 C LIG 1 3.038 -0.766 -1.467 0.00 0.00 -0.012 A ATOM 46 C LIG 1 3.018 -2.164 -1.554 0.00 0.00 -0.025 A ATOM 47 C LIG 1 1.954 -2.892 -1.062 0.00 0.00 +0.007 A ATOM 48 C LIG 1 0.900 -2.196 -0.468 0.00 0.00 +0.023 A ATOM 49 C LIG 1 0.899 -0.787 -0.382 0.00 0.00 +0.034 A ATOM 50 C LIG 1 1.978 -0.068 -0.904 0.00 0.00 +0.029 A ATOM 51 C LIG 1 4.269 -2.642 -2.235 0.00 0.00 +0.144 C ATOM 52 O LIG 1 5.794 -1.435 0.003 0.00 0.00 -0.274 OA BRANCH 44 53 ATOM 53 C LIG 1 4.973 1.016 -1.603 0.00 0.00 +0.242 C ATOM 54 N LIG 1 4.913 1.187 -0.234 0.00 0.00 -0.279 N ATOM 55 H LIG 1 4.842 0.325 0.311 0.00 0.00 +0.155 HD ATOM 56 O LIG 1 5.638 1.716 -2.366 0.00 0.00 -0.273 OA BRANCH 54 57 ATOM 57 C LIG 1 5.330 2.333 0.481 0.00 0.00 +0.105 A ATOM 58 C LIG 1 5.375 3.630 -0.050 0.00 0.00 +0.147 A ATOM 59 F LIG 1 4.944 3.897 -1.289 0.00 0.00 -0.203 F ATOM 60 C LIG 1 5.798 4.713 0.730 0.00 0.00 +0.040 A ATOM 61 C LIG 1 6.170 4.520 2.060 0.00 0.00 +0.006 A ATOM 62 C LIG 1 6.095 3.241 2.615 0.00 0.00 +0.040 A ATOM 63 C LIG 1 5.674 2.168 1.827 0.00 0.00 +0.147 A ATOM 64 F LIG 1 5.593 0.949 2.389 0.00 0.00 -0.203 F ENDBRANCH 54 57 ENDBRANCH 44 53 BRANCH 42 65 ATOM 65 C LIG 1 7.587 -1.875 -1.609 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 7.741 -2.861 -2.798 0.00 0.00 +0.023 C ATOM 67 C LIG 1 7.519 -2.170 -4.165 0.00 0.00 +0.034 C ATOM 68 C LIG 1 8.712 -1.313 -4.583 0.00 0.00 +0.160 C ATOM 69 O LIG 1 9.901 -2.102 -4.611 0.00 0.00 -0.380 OA ATOM 70 C LIG 1 10.226 -2.627 -3.325 0.00 0.00 +0.160 C ATOM 71 C LIG 1 9.118 -3.562 -2.854 0.00 0.00 +0.034 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 9.208 -1.720 0.274 0.00 0.00 +0.230 C ATOM 73 N LIG 1 8.194 -2.400 -0.372 0.00 0.00 -0.302 N ATOM 74 H LIG 1 7.558 -2.902 0.235 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 9.887 -0.862 -0.276 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 9.415 -2.140 1.752 0.00 0.00 +0.137 C ATOM 77 C LIG 1 8.309 -1.520 2.617 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 11.735 -2.687 2.258 0.00 0.00 +0.101 C ATOM 79 N LIG 1 10.717 -1.636 2.246 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 11.031 -0.895 1.597 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 42 65 ENDBRANCH 1 49 TORSDOF 15