REMARK Name = BDB001894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.744 -0.237 -0.934 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.414 0.523 -1.108 0.00 0.00 +0.303 C ATOM 3 N LIG 1 0.820 1.276 -0.056 0.00 0.00 -0.299 N ATOM 4 H LIG 1 0.799 0.725 0.794 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.043 0.522 -2.167 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.988 2.132 -0.150 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 1.657 3.582 -0.518 0.00 0.00 +0.023 C BRANCH 7 8 ATOM 8 C LIG 1 1.443 3.835 -2.019 0.00 0.00 +0.036 C BRANCH 8 9 ATOM 9 C LIG 1 0.004 3.893 -2.481 0.00 0.00 -0.047 A ATOM 10 C LIG 1 -0.864 4.885 -1.999 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -2.175 4.983 -2.472 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -2.627 4.089 -3.438 0.00 0.00 +0.018 A ATOM 13 BR LIG 1 -4.402 4.213 -4.074 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 -1.774 3.113 -3.944 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -0.465 3.018 -3.469 0.00 0.00 +0.005 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 16 ATOM 16 C LIG 1 -1.014 -1.174 -2.071 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 C LIG 1 -2.511 -1.405 -2.367 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -3.273 -0.109 -2.657 0.00 0.00 +0.122 C BRANCH 18 19 ATOM 19 C LIG 1 -4.754 -0.358 -2.733 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -5.319 -1.437 -2.760 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.457 0.789 -2.779 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -6.388 0.494 -2.847 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 -0.258 -2.518 -1.857 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 N LIG 1 0.352 -3.067 -3.081 0.00 0.00 -0.283 N ATOM 25 C LIG 1 1.709 -2.939 -3.370 0.00 0.00 +0.302 C ATOM 26 N LIG 1 2.341 -1.914 -2.726 0.00 0.00 -0.299 N ATOM 27 H LIG 1 1.776 -1.084 -2.551 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.303 -3.719 -4.116 0.00 0.00 -0.253 OA BRANCH 24 29 ATOM 29 C LIG 1 -0.388 -4.103 -3.809 0.00 0.00 +0.118 C BRANCH 29 30 ATOM 30 C LIG 1 -0.182 -5.501 -3.221 0.00 0.00 +0.114 C BRANCH 30 31 ATOM 31 C LIG 1 0.289 -6.461 -4.284 0.00 0.00 +0.212 C ATOM 32 O LIG 1 -0.457 -7.235 -4.874 0.00 0.00 -0.276 OA ATOM 33 N LIG 1 1.628 -6.408 -4.555 0.00 0.00 -0.329 N ATOM 34 H LIG 1 2.123 -5.527 -4.393 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 1.925 -6.933 -5.368 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 BRANCH 26 36 ATOM 36 C LIG 1 3.763 -1.683 -2.842 0.00 0.00 +0.106 C BRANCH 36 37 ATOM 37 C LIG 1 4.179 -0.973 -4.130 0.00 0.00 +0.023 C BRANCH 37 38 ATOM 38 C LIG 1 3.585 0.434 -4.240 0.00 0.00 +0.036 C BRANCH 38 39 ATOM 39 C LIG 1 4.240 1.244 -5.335 0.00 0.00 -0.047 A ATOM 40 C LIG 1 5.114 2.296 -5.019 0.00 0.00 +0.003 A ATOM 41 C LIG 1 5.730 3.038 -6.027 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.475 2.743 -7.367 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.612 1.697 -7.694 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.999 0.950 -6.684 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 1 16 BRANCH 1 45 ATOM 45 C LIG 1 -1.426 -0.540 0.355 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 -1.624 0.513 1.506 0.00 0.00 +0.095 C BRANCH 46 50 ATOM 47 N LIG 1 0.520 -1.082 3.937 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -0.228 -1.036 4.615 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 0.308 -0.482 2.731 0.00 0.00 +0.303 C ATOM 50 N LIG 1 -0.685 0.483 2.684 0.00 0.00 -0.279 N ATOM 51 O LIG 1 0.962 -0.783 1.738 0.00 0.00 -0.253 OA BRANCH 50 52 ATOM 52 C LIG 1 -1.140 1.204 3.902 0.00 0.00 +0.132 C BRANCH 52 53 ATOM 53 C LIG 1 -0.077 2.090 4.613 0.00 0.00 +0.092 C BRANCH 53 54 ATOM 54 N LIG 1 0.843 1.320 5.445 0.00 0.00 -0.295 N ATOM 55 H LIG 1 1.463 0.687 4.951 0.00 0.00 +0.151 HD ATOM 56 C LIG 1 0.441 0.843 6.657 0.00 0.00 +0.297 C ATOM 57 O LIG 1 -0.642 1.049 7.181 0.00 0.00 -0.253 OA ATOM 58 N LIG 1 1.397 0.083 7.246 0.00 0.00 -0.313 N ATOM 59 H LIG 1 2.344 0.414 7.131 0.00 0.00 +0.146 HD ATOM 60 H LIG 1 1.170 -0.152 8.205 0.00 0.00 +0.146 HD ENDBRANCH 53 54 BRANCH 53 61 ATOM 61 C LIG 1 0.703 2.972 3.632 0.00 0.00 +0.035 C BRANCH 61 62 ATOM 62 C LIG 1 1.504 4.059 4.345 0.00 0.00 +0.122 C BRANCH 62 63 ATOM 63 C LIG 1 2.271 4.883 3.341 0.00 0.00 +0.305 C ATOM 64 O LIG 1 3.034 4.405 2.516 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 2.056 6.211 3.437 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 1.432 6.471 4.142 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 53 61 ENDBRANCH 52 53 ENDBRANCH 50 52 BRANCH 47 67 ATOM 67 C LIG 1 1.406 -2.227 4.055 0.00 0.00 +0.106 C BRANCH 67 68 ATOM 68 C LIG 1 0.906 -3.473 3.317 0.00 0.00 +0.019 C BRANCH 68 69 ATOM 69 C LIG 1 -0.447 -3.979 3.823 0.00 0.00 +0.004 C BRANCH 69 71 ATOM 70 C LIG 1 -2.447 -5.448 3.433 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -1.060 -5.064 2.918 0.00 0.00 -0.017 C ATOM 72 C LIG 1 -0.183 -6.313 2.812 0.00 0.00 +0.007 C ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 47 67 ENDBRANCH 46 50 BRANCH 46 73 ATOM 73 C LIG 1 -1.944 1.931 0.971 0.00 0.00 +0.024 C BRANCH 73 74 ATOM 74 C LIG 1 -3.364 2.399 1.329 0.00 0.00 +0.003 C BRANCH 74 75 ATOM 75 C LIG 1 -3.684 3.815 0.836 0.00 0.00 +0.015 C BRANCH 75 76 ATOM 76 C LIG 1 -2.748 4.925 1.323 0.00 0.00 +0.077 C BRANCH 76 77 ATOM 77 N LIG 1 -2.708 5.029 2.781 0.00 0.00 -0.330 NA ATOM 78 H LIG 1 -3.659 5.155 3.138 0.00 0.00 +0.118 HD ATOM 79 H LIG 1 -2.208 5.881 3.027 0.00 0.00 +0.118 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 46 73 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 37