REMARK Name = BDB001909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.178 1.713 0.561 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.969 2.156 -0.616 0.00 0.00 -0.279 N ATOM 3 C LIG 1 -0.382 3.008 -1.555 0.00 0.00 +0.303 C ATOM 4 N LIG 1 0.508 3.905 -1.016 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.220 4.239 -0.109 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 -0.642 2.979 -2.751 0.00 0.00 -0.253 OA BRANCH 4 7 ATOM 7 C LIG 1 1.130 4.926 -1.849 0.00 0.00 +0.110 C BRANCH 7 8 ATOM 8 C LIG 1 0.169 6.049 -2.275 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 -0.464 6.770 -1.107 0.00 0.00 -0.046 A ATOM 10 C LIG 1 0.251 7.736 -0.388 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.334 8.396 0.696 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -1.634 8.071 1.079 0.00 0.00 +0.018 A ATOM 13 BR LIG 1 -2.431 8.950 2.547 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 -2.355 7.100 0.388 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -1.774 6.461 -0.708 0.00 0.00 +0.005 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 2 16 ATOM 16 C LIG 1 -2.473 1.983 -0.595 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 C LIG 1 -3.197 2.563 -1.849 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -4.722 2.639 -1.853 0.00 0.00 +0.122 C BRANCH 18 19 ATOM 19 C LIG 1 -5.287 3.541 -0.794 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -4.700 4.043 0.150 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -6.602 3.761 -0.983 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -6.871 4.331 -0.236 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 C LIG 1 -2.883 0.502 -0.328 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 N LIG 1 -4.246 0.288 0.198 0.00 0.00 -0.283 N ATOM 25 C LIG 1 -5.229 -0.510 -0.375 0.00 0.00 +0.302 C ATOM 26 N LIG 1 -4.847 -1.188 -1.512 0.00 0.00 -0.299 N ATOM 27 H LIG 1 -3.943 -1.618 -1.405 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -6.363 -0.584 0.089 0.00 0.00 -0.253 OA BRANCH 24 29 ATOM 29 C LIG 1 -4.540 0.846 1.524 0.00 0.00 +0.118 C BRANCH 29 30 ATOM 30 C LIG 1 -4.490 -0.213 2.624 0.00 0.00 +0.114 C BRANCH 30 31 ATOM 31 C LIG 1 -4.606 0.430 3.981 0.00 0.00 +0.212 C ATOM 32 O LIG 1 -3.744 0.307 4.844 0.00 0.00 -0.276 OA ATOM 33 N LIG 1 -5.726 1.173 4.206 0.00 0.00 -0.329 N ATOM 34 H LIG 1 -6.562 1.059 3.644 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -5.847 1.515 5.149 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 BRANCH 26 36 ATOM 36 C LIG 1 -5.816 -2.032 -2.185 0.00 0.00 +0.106 C BRANCH 36 37 ATOM 37 C LIG 1 -5.399 -2.387 -3.612 0.00 0.00 +0.023 C BRANCH 37 38 ATOM 38 C LIG 1 -4.091 -3.182 -3.740 0.00 0.00 +0.036 C BRANCH 38 39 ATOM 39 C LIG 1 -4.036 -4.484 -2.974 0.00 0.00 -0.047 A ATOM 40 C LIG 1 -2.947 -4.751 -2.125 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -2.879 -5.954 -1.414 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -3.887 -6.899 -1.562 0.00 0.00 +0.018 A ATOM 43 BR LIG 1 -3.808 -8.524 -0.589 0.00 0.00 -0.050 Br ATOM 44 C LIG 1 -4.963 -6.660 -2.418 0.00 0.00 +0.015 A ATOM 45 C LIG 1 -5.036 -5.455 -3.121 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 16 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 0.860 0.553 0.324 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 1.641 0.664 -0.943 0.00 0.00 -0.279 N ATOM 48 C LIG 1 2.967 1.074 -1.031 0.00 0.00 +0.303 C ATOM 49 N LIG 1 3.558 1.433 0.146 0.00 0.00 -0.299 N ATOM 50 H LIG 1 2.973 2.016 0.718 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 3.592 1.063 -2.092 0.00 0.00 -0.253 OA BRANCH 49 52 ATOM 52 C LIG 1 4.968 1.778 0.160 0.00 0.00 +0.106 C BRANCH 52 53 ATOM 53 C LIG 1 5.575 1.677 1.555 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 5.561 2.989 2.362 0.00 0.00 +0.005 C BRANCH 54 55 ATOM 55 C LIG 1 4.191 3.639 2.633 0.00 0.00 -0.011 C ATOM 56 C LIG 1 4.404 5.040 3.256 0.00 0.00 +0.003 C ATOM 57 C LIG 1 3.168 5.521 4.008 0.00 0.00 +0.000 C ATOM 58 C LIG 1 2.853 4.603 5.189 0.00 0.00 +0.000 C ATOM 59 C LIG 1 3.281 3.148 4.965 0.00 0.00 +0.000 C ATOM 60 C LIG 1 3.254 2.763 3.488 0.00 0.00 +0.003 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 BRANCH 47 61 ATOM 61 C LIG 1 1.015 0.273 -2.225 0.00 0.00 +0.132 C BRANCH 61 62 ATOM 62 C LIG 1 1.575 -1.033 -2.853 0.00 0.00 +0.092 C BRANCH 62 63 ATOM 63 N LIG 1 0.959 -2.213 -2.230 0.00 0.00 -0.295 N ATOM 64 H LIG 1 -0.055 -2.207 -2.249 0.00 0.00 +0.151 HD ATOM 65 C LIG 1 1.379 -3.482 -2.119 0.00 0.00 +0.300 C ATOM 66 N LIG 1 2.677 -3.829 -2.101 0.00 0.00 -0.299 N ATOM 67 H LIG 1 2.786 -4.829 -1.995 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 0.525 -4.363 -2.008 0.00 0.00 -0.253 OA BRANCH 66 69 ATOM 69 C LIG 1 3.855 -3.017 -1.857 0.00 0.00 +0.109 C BRANCH 69 70 ATOM 70 C LIG 1 5.064 -3.843 -1.377 0.00 0.00 +0.006 C ATOM 71 C LIG 1 6.344 -2.977 -1.363 0.00 0.00 +0.005 C ATOM 72 C LIG 1 6.596 -2.339 -0.003 0.00 0.00 +0.000 C ATOM 73 C LIG 1 6.779 -3.391 1.089 0.00 0.00 +0.000 C ATOM 74 C LIG 1 6.059 -4.708 0.796 0.00 0.00 +0.000 C ATOM 75 C LIG 1 4.783 -4.487 -0.005 0.00 0.00 +0.005 C ENDBRANCH 69 70 ENDBRANCH 66 69 ENDBRANCH 62 63 BRANCH 62 76 ATOM 76 C LIG 1 1.324 -1.102 -4.373 0.00 0.00 +0.035 C BRANCH 76 77 ATOM 77 C LIG 1 2.115 -0.053 -5.157 0.00 0.00 +0.122 C BRANCH 77 78 ATOM 78 C LIG 1 2.126 -0.344 -6.631 0.00 0.00 +0.305 C ATOM 79 O LIG 1 3.096 -0.279 -7.370 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 0.911 -0.629 -7.128 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 1.068 -0.724 -8.095 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 62 76 ENDBRANCH 61 62 ENDBRANCH 47 61 ENDBRANCH 46 47 BRANCH 46 82 ATOM 82 C LIG 1 0.324 -0.877 0.547 0.00 0.00 +0.024 C BRANCH 82 83 ATOM 83 C LIG 1 -0.102 -1.163 1.996 0.00 0.00 +0.003 C BRANCH 83 84 ATOM 84 C LIG 1 -0.618 -2.602 2.143 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 C LIG 1 -1.019 -2.943 3.580 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 N LIG 1 0.148 -2.956 4.452 0.00 0.00 -0.330 NA ATOM 87 H LIG 1 0.774 -3.708 4.169 0.00 0.00 +0.118 HD ATOM 88 H LIG 1 -0.142 -3.179 5.404 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 46 82 ENDBRANCH 1 46 TORSDOF 38