REMARK Name = BDB064817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.097 -2.611 0.048 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.425 -1.310 -0.457 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.321 -0.930 -0.059 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.065 -0.509 -1.351 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.474 0.259 -1.683 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.418 -0.591 -1.903 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -5.527 -0.235 -0.890 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.635 -0.772 -0.989 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.378 0.701 0.084 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.279 0.915 0.507 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.366 1.748 0.279 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -5.072 3.120 0.236 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -6.296 3.204 0.363 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -4.348 4.271 0.150 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -4.959 5.056 -0.061 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.942 4.450 -0.229 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -2.819 4.503 -1.767 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -3.767 4.830 -2.482 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.618 4.215 -2.351 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -1.685 4.189 -3.363 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -0.421 3.625 -1.728 0.00 0.00 +0.187 C ATOM 22 C LIG 1 -0.600 2.103 -1.551 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -1.461 1.486 -2.186 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 0.188 1.423 -0.669 0.00 0.00 -0.305 N ATOM 25 H LIG 1 -0.073 0.440 -0.544 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.013 1.972 0.400 0.00 0.00 +0.200 C ATOM 27 C LIG 1 2.202 1.057 0.711 0.00 0.00 +0.231 C ATOM 28 O LIG 1 2.073 -0.118 1.036 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.428 1.677 0.543 0.00 0.00 -0.303 N ATOM 30 H LIG 1 3.456 2.312 -0.245 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 4.669 0.931 0.766 0.00 0.00 +0.159 C ATOM 32 C LIG 1 4.974 0.096 -0.490 0.00 0.00 +0.234 C ATOM 33 O LIG 1 4.744 0.552 -1.618 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 5.525 -1.145 -0.404 0.00 0.00 -0.302 N ATOM 35 H LIG 1 5.724 -1.543 -1.314 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.890 -1.980 0.752 0.00 0.00 +0.159 C ATOM 37 C LIG 1 4.667 -2.369 1.620 0.00 0.00 +0.233 C ATOM 38 O LIG 1 4.632 -2.138 2.830 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 3.630 -3.059 1.056 0.00 0.00 -0.314 N ATOM 40 H LIG 1 2.829 -3.111 1.678 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.425 -3.369 -0.345 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.546 -4.607 -0.537 0.00 0.00 +0.019 C ATOM 43 C LIG 1 1.201 -4.304 -1.201 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.192 -3.523 -0.347 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.276 -4.225 0.930 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -1.365 -3.533 1.787 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -1.246 -3.542 3.023 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -2.538 -3.020 1.343 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.029 -2.638 2.141 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.658 -5.642 0.732 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.600 -5.696 0.355 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -0.727 -6.070 1.659 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 0.880 3.942 -2.500 0.00 0.00 +0.141 C ATOM 54 C LIG 1 0.831 3.588 -3.983 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 1.184 5.340 -2.396 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 1.271 5.567 -1.452 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.407 5.760 0.380 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -2.068 5.618 1.869 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -0.776 4.862 2.053 0.00 0.00 +0.305 C ATOM 60 O LIG 1 0.214 5.034 1.353 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -0.790 3.937 3.027 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -1.645 3.818 3.520 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -3.640 1.533 1.615 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -4.559 1.571 2.849 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -3.903 2.260 4.023 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -3.029 3.114 3.932 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -4.406 1.883 5.214 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -5.125 1.223 5.166 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 5.830 1.887 1.086 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 6.077 2.985 0.044 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 7.255 3.842 0.426 0.00 0.00 +0.305 C ATOM 72 O LIG 1 7.955 3.739 1.420 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 7.497 4.801 -0.489 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 8.290 5.265 -0.148 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 7.049 -1.387 1.569 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.794 -2.417 2.423 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 8.600 -3.404 1.606 0.00 0.00 +0.211 C ATOM 78 O LIG 1 8.654 -3.415 0.383 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 9.281 -4.322 2.350 0.00 0.00 -0.329 N ATOM 80 H LIG 1 9.789 -5.046 1.855 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 9.151 -4.423 3.348 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -4.554 0.314 -3.125 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -5.821 0.040 -3.881 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -6.638 0.873 -4.238 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -5.970 -1.254 -4.219 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -6.835 -1.274 -4.685 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -3.239 -3.712 -1.010 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -4.702 -5.409 -2.151 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -4.594 -4.451 -0.961 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -4.798 -5.222 0.344 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23