REMARK Name = BDB001890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.183 -1.522 -0.919 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.023 -2.195 -0.731 0.00 0.00 +0.303 C ATOM 3 N LIG 1 0.758 -1.820 0.371 0.00 0.00 -0.299 N ATOM 4 H LIG 1 0.233 -1.435 1.137 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.436 -3.075 -1.487 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.909 -2.622 0.762 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 2.795 -1.934 1.805 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 3.924 -1.119 1.215 0.00 0.00 -0.046 A ATOM 9 C LIG 1 5.255 -1.529 1.382 0.00 0.00 +0.005 A ATOM 10 C LIG 1 6.306 -0.777 0.848 0.00 0.00 +0.020 A ATOM 11 C LIG 1 6.034 0.391 0.142 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 7.322 1.309 -0.532 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 4.719 0.815 -0.029 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.669 0.056 0.496 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -1.942 -1.690 -2.192 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.376 -3.157 -2.420 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -3.398 -3.364 -3.537 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -4.628 -2.516 -3.395 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -5.053 -1.741 -4.232 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.268 -2.691 -2.228 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -6.049 -2.103 -2.281 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -1.314 -0.968 -3.422 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 0.024 -1.398 -3.821 0.00 0.00 -0.283 N ATOM 24 C LIG 1 1.112 -0.703 -3.300 0.00 0.00 +0.302 C ATOM 25 N LIG 1 2.329 -1.276 -3.579 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.277 -2.281 -3.463 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.000 0.333 -2.648 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 0.118 -2.424 -4.872 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 0.052 -1.804 -6.266 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 0.084 -2.869 -7.335 0.00 0.00 +0.212 C ATOM 31 O LIG 1 0.196 -4.071 -7.118 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -0.030 -2.392 -8.607 0.00 0.00 -0.329 N ATOM 33 H LIG 1 0.021 -3.061 -9.362 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -0.028 -1.407 -8.830 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 3.558 -0.699 -3.061 0.00 0.00 +0.110 C BRANCH 35 36 ATOM 36 C LIG 1 4.542 -0.307 -4.166 0.00 0.00 +0.054 C BRANCH 36 37 ATOM 37 C LIG 1 4.418 1.135 -4.609 0.00 0.00 -0.046 A ATOM 38 C LIG 1 5.509 2.007 -4.482 0.00 0.00 +0.004 A ATOM 39 C LIG 1 5.405 3.339 -4.892 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.214 3.812 -5.438 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.125 2.955 -5.576 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.230 1.621 -5.172 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 43 ATOM 43 C LIG 1 -1.837 -0.701 0.122 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 C LIG 1 -1.391 0.795 0.142 0.00 0.00 +0.095 C BRANCH 44 48 ATOM 45 N LIG 1 -2.100 1.307 3.736 0.00 0.00 -0.299 N ATOM 46 H LIG 1 -1.164 1.201 4.110 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 -2.326 1.148 2.395 0.00 0.00 +0.303 C ATOM 48 N LIG 1 -1.222 1.273 1.551 0.00 0.00 -0.279 N ATOM 49 O LIG 1 -3.450 0.873 1.977 0.00 0.00 -0.253 OA BRANCH 48 50 ATOM 50 C LIG 1 0.158 1.415 2.048 0.00 0.00 +0.132 C BRANCH 50 51 ATOM 51 C LIG 1 0.499 2.782 2.699 0.00 0.00 +0.092 C BRANCH 51 52 ATOM 52 N LIG 1 0.611 3.837 1.695 0.00 0.00 -0.295 N ATOM 53 H LIG 1 0.401 3.592 0.737 0.00 0.00 +0.151 HD ATOM 54 C LIG 1 0.364 5.139 2.012 0.00 0.00 +0.297 C ATOM 55 O LIG 1 0.038 5.569 3.107 0.00 0.00 -0.253 OA ATOM 56 N LIG 1 0.529 5.968 0.953 0.00 0.00 -0.313 N ATOM 57 H LIG 1 0.457 6.943 1.227 0.00 0.00 +0.146 HD ATOM 58 H LIG 1 1.319 5.766 0.359 0.00 0.00 +0.146 HD ENDBRANCH 51 52 BRANCH 51 59 ATOM 59 C LIG 1 1.837 2.674 3.477 0.00 0.00 +0.035 C BRANCH 59 60 ATOM 60 C LIG 1 1.739 3.212 4.908 0.00 0.00 +0.122 C BRANCH 60 61 ATOM 61 C LIG 1 0.896 2.316 5.775 0.00 0.00 +0.305 C ATOM 62 O LIG 1 0.240 1.354 5.403 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 0.931 2.678 7.070 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 0.384 2.020 7.542 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 51 59 ENDBRANCH 50 51 ENDBRANCH 48 50 BRANCH 45 65 ATOM 65 C LIG 1 -3.160 1.063 4.699 0.00 0.00 +0.106 C BRANCH 65 66 ATOM 66 C LIG 1 -3.323 -0.434 4.967 0.00 0.00 +0.019 C BRANCH 66 67 ATOM 67 C LIG 1 -4.478 -0.717 5.933 0.00 0.00 +0.004 C BRANCH 67 69 ATOM 68 C LIG 1 -3.516 -2.793 7.059 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -4.692 -2.209 6.275 0.00 0.00 -0.017 C ATOM 70 C LIG 1 -4.980 -3.061 5.038 0.00 0.00 +0.007 C ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 45 65 ENDBRANCH 44 48 BRANCH 44 71 ATOM 71 C LIG 1 -2.376 1.665 -0.684 0.00 0.00 +0.024 C BRANCH 71 72 ATOM 72 C LIG 1 -1.911 3.095 -0.985 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 -0.774 3.145 -2.010 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 -0.460 4.580 -2.440 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 0.553 4.593 -3.490 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 1.332 3.976 -3.242 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 0.943 5.529 -3.586 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 44 71 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 35