REMARK Name = BDB001893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.486 -0.049 -1.262 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.687 0.396 -1.873 0.00 0.00 +0.303 C ATOM 3 N LIG 1 1.668 0.794 -1.000 0.00 0.00 -0.299 N ATOM 4 H LIG 1 1.794 0.125 -0.251 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.826 0.464 -3.093 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.911 1.383 -1.474 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 3.580 2.214 -0.379 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 4.903 2.788 -0.823 0.00 0.00 -0.046 A ATOM 9 C LIG 1 6.061 1.998 -0.799 0.00 0.00 +0.005 A ATOM 10 C LIG 1 7.283 2.520 -1.228 0.00 0.00 +0.015 A ATOM 11 C LIG 1 7.351 3.832 -1.688 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 9.004 4.532 -2.284 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 6.209 4.629 -1.718 0.00 0.00 +0.015 A ATOM 14 C LIG 1 4.986 4.108 -1.288 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -1.435 -0.824 -2.097 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.861 -0.253 -2.005 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -3.739 -0.638 -3.197 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -5.127 -0.080 -3.046 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -5.586 0.494 -2.074 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.878 -0.303 -4.141 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -6.749 0.096 -3.930 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 -1.401 -2.344 -1.761 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -0.241 -3.052 -2.320 0.00 0.00 -0.283 N ATOM 24 C LIG 1 0.924 -3.066 -1.581 0.00 0.00 +0.302 C ATOM 25 N LIG 1 2.023 -3.688 -2.093 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.722 -3.746 -1.363 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.024 -2.580 -0.453 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -0.528 -3.986 -3.421 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -0.872 -3.253 -4.711 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -0.961 -4.232 -5.852 0.00 0.00 +0.212 C ATOM 31 O LIG 1 -1.488 -5.335 -5.766 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -0.427 -3.793 -7.029 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -0.544 -4.388 -7.838 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -0.171 -2.827 -7.189 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 2.603 -3.399 -3.398 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 3.494 -2.162 -3.364 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 4.013 -1.829 -4.763 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 4.954 -0.651 -4.753 0.00 0.00 -0.047 A ATOM 39 C LIG 1 6.339 -0.850 -4.731 0.00 0.00 +0.003 A ATOM 40 C LIG 1 7.208 0.240 -4.716 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.700 1.537 -4.719 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.322 1.746 -4.731 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.451 0.659 -4.747 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 44 ATOM 44 C LIG 1 -0.755 0.080 0.189 0.00 0.00 +0.132 C BRANCH 44 45 ATOM 45 C LIG 1 -1.337 1.449 0.679 0.00 0.00 +0.095 C BRANCH 45 49 ATOM 46 N LIG 1 -3.836 1.792 2.210 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -4.526 2.294 2.755 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -2.622 1.913 2.802 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.501 1.416 2.171 0.00 0.00 -0.279 N ATOM 50 O LIG 1 -2.587 2.448 3.912 0.00 0.00 -0.253 OA BRANCH 49 51 ATOM 51 C LIG 1 -0.247 1.403 2.964 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 C LIG 1 -0.219 0.353 4.108 0.00 0.00 +0.092 C BRANCH 52 53 ATOM 53 N LIG 1 -1.008 0.793 5.253 0.00 0.00 -0.295 N ATOM 54 H LIG 1 -1.643 1.568 5.072 0.00 0.00 +0.151 HD ATOM 55 C LIG 1 -1.403 -0.055 6.240 0.00 0.00 +0.297 C ATOM 56 O LIG 1 -1.027 -1.207 6.386 0.00 0.00 -0.253 OA ATOM 57 N LIG 1 -2.249 0.534 7.123 0.00 0.00 -0.313 N ATOM 58 H LIG 1 -2.653 -0.094 7.803 0.00 0.00 +0.146 HD ATOM 59 H LIG 1 -2.832 1.292 6.796 0.00 0.00 +0.146 HD ENDBRANCH 52 53 BRANCH 52 60 ATOM 60 C LIG 1 1.225 -0.019 4.523 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 2.017 1.075 5.247 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 2.699 2.045 4.321 0.00 0.00 +0.305 C ATOM 63 O LIG 1 2.722 2.015 3.103 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 3.341 3.018 4.994 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 3.745 3.577 4.300 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 52 60 ENDBRANCH 51 52 ENDBRANCH 49 51 BRANCH 46 66 ATOM 66 C LIG 1 -4.368 0.607 1.559 0.00 0.00 +0.106 C BRANCH 66 67 ATOM 67 C LIG 1 -5.004 -0.381 2.540 0.00 0.00 +0.019 C BRANCH 67 68 ATOM 68 C LIG 1 -3.960 -1.228 3.280 0.00 0.00 +0.004 C BRANCH 68 70 ATOM 69 C LIG 1 -5.431 -1.975 5.221 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -4.581 -2.423 4.032 0.00 0.00 -0.017 C ATOM 71 C LIG 1 -3.475 -3.365 4.512 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 46 66 ENDBRANCH 45 49 BRANCH 45 72 ATOM 72 C LIG 1 -0.529 2.685 0.211 0.00 0.00 +0.024 C BRANCH 72 73 ATOM 73 C LIG 1 -1.122 4.055 0.566 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 -2.474 4.387 -0.073 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 -2.556 4.253 -1.595 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 -1.597 5.098 -2.295 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 -0.648 4.784 -2.090 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 -1.724 4.967 -3.298 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 45 72 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 36