REMARK Name = BDB042256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.391 0.184 -1.853 0.00 0.00 +0.128 A ATOM 2 C LIG 1 -0.184 0.043 -1.131 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.930 -0.532 -1.774 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.856 -0.962 -3.097 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -0.337 -0.828 -3.796 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.455 -0.261 -3.178 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.054 0.479 0.276 0.00 0.00 +0.027 A ATOM 8 C LIG 1 0.732 1.597 0.638 0.00 0.00 +0.128 A ATOM 9 C LIG 1 0.834 1.970 1.983 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.179 1.233 2.973 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -0.591 0.127 2.628 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.707 -0.245 1.289 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 O LIG 1 1.324 2.268 -0.398 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 2.422 3.142 -0.149 0.00 0.00 +0.261 C BRANCH 14 15 ATOM 15 C LIG 1 3.720 2.393 0.218 0.00 0.00 +0.170 C ATOM 16 O LIG 1 4.008 1.306 -0.677 0.00 0.00 -0.371 OA ATOM 17 C LIG 1 4.374 1.721 -1.996 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.219 3.008 -2.026 0.00 0.00 +0.112 C ATOM 19 N LIG 1 5.923 3.315 -0.769 0.00 0.00 -0.296 NA ATOM 20 C LIG 1 4.928 3.365 0.331 0.00 0.00 +0.119 C BRANCH 19 21 ATOM 21 C LIG 1 6.989 2.338 -0.451 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 8.177 2.265 -1.464 0.00 0.00 +0.085 C ATOM 23 N LIG 1 9.308 1.389 -1.035 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 10.301 1.304 -2.144 0.00 0.00 +0.103 C ATOM 25 C LIG 1 10.619 2.662 -2.840 0.00 0.00 +0.065 C ATOM 26 C LIG 1 10.082 2.715 -4.273 0.00 0.00 +0.025 C ATOM 27 N LIG 1 10.153 3.816 -2.051 0.00 0.00 -0.311 NA ATOM 28 H LIG 1 10.625 3.746 -1.147 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 8.706 3.709 -1.756 0.00 0.00 +0.101 C BRANCH 23 30 ATOM 30 C LIG 1 8.879 0.034 -0.622 0.00 0.00 +0.181 C BRANCH 30 31 ATOM 31 C LIG 1 10.067 -0.846 -0.194 0.00 0.00 +0.234 C ATOM 32 N LIG 1 10.718 -0.494 0.983 0.00 0.00 -0.268 N ATOM 33 C LIG 1 11.826 -1.104 1.523 0.00 0.00 +0.057 A ATOM 34 C LIG 1 12.217 -0.510 2.656 0.00 0.00 +0.048 A ATOM 35 N LIG 1 13.311 -0.939 3.353 0.00 0.00 -0.324 N ATOM 36 H LIG 1 13.600 -0.483 4.209 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 14.090 -1.997 2.938 0.00 0.00 +0.253 A ATOM 38 C LIG 1 13.669 -2.669 1.659 0.00 0.00 +0.023 A ATOM 39 O LIG 1 15.063 -2.368 3.587 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 11.339 0.642 3.045 0.00 0.00 +0.023 C ATOM 41 C LIG 1 12.120 1.956 3.148 0.00 0.00 +0.019 C ATOM 42 C LIG 1 10.586 0.361 4.349 0.00 0.00 +0.019 C ATOM 43 C LIG 1 12.565 -2.229 1.019 0.00 0.00 +0.034 A ATOM 44 C LIG 1 10.366 0.668 1.834 0.00 0.00 +0.126 C ATOM 45 O LIG 1 10.378 -1.812 -0.897 0.00 0.00 -0.274 OA BRANCH 38 46 ATOM 46 C LIG 1 14.489 -3.835 1.189 0.00 0.00 +0.075 C BRANCH 46 47 ATOM 47 C LIG 1 15.627 -3.424 0.278 0.00 0.00 -0.043 A ATOM 48 C LIG 1 15.433 -3.349 -1.111 0.00 0.00 +0.007 A ATOM 49 C LIG 1 16.476 -2.951 -1.948 0.00 0.00 +0.038 A ATOM 50 C LIG 1 17.709 -2.622 -1.399 0.00 0.00 +0.123 A ATOM 51 F LIG 1 18.710 -2.240 -2.204 0.00 0.00 -0.205 F ATOM 52 C LIG 1 17.920 -2.682 -0.027 0.00 0.00 +0.038 A ATOM 53 C LIG 1 16.878 -3.080 0.813 0.00 0.00 +0.007 A ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 2 7 BRANCH 1 54 ATOM 54 O LIG 1 -2.438 0.738 -1.164 0.00 0.00 -0.490 OA BRANCH 54 55 ATOM 55 C LIG 1 -3.629 1.123 -1.847 0.00 0.00 +0.249 C BRANCH 55 58 ATOM 56 N LIG 1 -5.856 -1.408 0.106 0.00 0.00 -0.298 NA ATOM 57 C LIG 1 -5.016 -0.213 -0.148 0.00 0.00 +0.106 C ATOM 58 C LIG 1 -4.787 0.115 -1.657 0.00 0.00 +0.105 C ATOM 59 N LIG 1 -4.636 -1.084 -2.526 0.00 0.00 -0.308 NA ATOM 60 H LIG 1 -5.556 -1.288 -2.917 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -4.247 -2.244 -1.709 0.00 0.00 +0.096 C ATOM 62 C LIG 1 -5.293 -2.572 -0.618 0.00 0.00 +0.099 C BRANCH 56 63 ATOM 63 C LIG 1 -7.273 -1.147 -0.230 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 -9.374 -5.301 1.562 0.00 0.00 +0.025 C ATOM 65 C LIG 1 -10.012 -3.921 1.741 0.00 0.00 +0.065 C ATOM 66 N LIG 1 -9.163 -3.060 2.567 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 -8.816 -3.546 3.390 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -8.041 -2.461 1.822 0.00 0.00 +0.101 C ATOM 69 C LIG 1 -8.274 -2.224 0.293 0.00 0.00 +0.085 C ATOM 70 N LIG 1 -9.733 -2.003 0.055 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -10.410 -3.290 0.366 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 -10.112 -1.535 -1.291 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 -9.870 -0.033 -1.495 0.00 0.00 +0.234 C ATOM 74 N LIG 1 -10.523 0.932 -0.748 0.00 0.00 -0.268 N ATOM 75 C LIG 1 -11.551 0.904 0.165 0.00 0.00 +0.057 A ATOM 76 C LIG 1 -11.772 2.120 0.686 0.00 0.00 +0.048 A ATOM 77 N LIG 1 -12.738 2.346 1.627 0.00 0.00 -0.324 N ATOM 78 H LIG 1 -12.874 3.267 2.023 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 -13.554 1.351 2.114 0.00 0.00 +0.253 A ATOM 80 C LIG 1 -13.348 -0.012 1.522 0.00 0.00 +0.023 A ATOM 81 O LIG 1 -14.397 1.573 2.978 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 -10.849 3.171 0.145 0.00 0.00 +0.023 C ATOM 83 C LIG 1 -9.909 3.703 1.232 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -11.607 4.321 -0.523 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -12.387 -0.182 0.590 0.00 0.00 +0.034 A ATOM 86 C LIG 1 -10.074 2.333 -0.900 0.00 0.00 +0.126 C ATOM 87 O LIG 1 -9.047 0.310 -2.358 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 -14.199 -1.134 2.043 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 -15.454 -1.361 1.229 0.00 0.00 -0.043 A ATOM 90 C LIG 1 -15.463 -2.290 0.176 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -16.618 -2.489 -0.580 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -17.764 -1.761 -0.286 0.00 0.00 +0.123 A ATOM 93 F LIG 1 -18.873 -1.955 -1.012 0.00 0.00 -0.205 F ATOM 94 C LIG 1 -17.776 -0.833 0.749 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -16.621 -0.630 1.506 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 56 63 ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 19