REMARK Name = BDB042363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.608 0.661 -2.030 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.324 0.109 -0.774 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.277 -1.147 -0.669 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.599 -1.883 -1.818 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.310 -1.333 -3.074 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.294 -0.077 -3.178 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.280 -3.224 -1.696 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 2.716 -3.082 -1.702 0.00 0.00 -0.309 N ATOM 9 H LIG 1 3.198 -2.869 -2.570 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.450 -2.912 -0.550 0.00 0.00 +0.243 C ATOM 11 O LIG 1 2.973 -2.990 0.579 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 4.933 -2.598 -0.802 0.00 0.00 +0.217 C ATOM 13 O LIG 1 5.240 -2.640 -2.211 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 6.627 -2.339 -2.411 0.00 0.00 +0.176 C ATOM 15 C LIG 1 6.968 -0.936 -1.887 0.00 0.00 +0.112 C ATOM 16 N LIG 1 6.659 -0.802 -0.447 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 5.244 -1.203 -0.224 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 6.855 0.593 0.021 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 8.349 1.030 0.206 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.071 0.503 1.399 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 8.514 1.083 2.642 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.527 2.638 2.639 0.00 0.00 +0.065 C ATOM 23 C LIG 1 9.949 3.180 2.841 0.00 0.00 +0.025 C ATOM 24 N LIG 1 7.895 3.213 1.432 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 8.071 4.216 1.403 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 8.433 2.588 0.215 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 9.112 -0.973 1.451 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 10.054 -1.478 2.553 0.00 0.00 +0.234 C ATOM 29 N LIG 1 11.384 -1.094 2.599 0.00 0.00 -0.268 N ATOM 30 C LIG 1 12.209 -0.412 1.736 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.377 -0.117 2.322 0.00 0.00 +0.048 A ATOM 32 N LIG 1 14.355 0.586 1.680 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.221 0.822 2.147 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 14.219 1.038 0.389 0.00 0.00 +0.253 A ATOM 35 C LIG 1 12.939 0.670 -0.310 0.00 0.00 +0.023 A ATOM 36 O LIG 1 15.102 1.680 -0.167 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 13.469 -0.602 3.739 0.00 0.00 +0.023 C ATOM 38 C LIG 1 14.678 -1.513 3.977 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.479 0.570 4.727 0.00 0.00 +0.019 C ATOM 40 C LIG 1 12.004 -0.031 0.366 0.00 0.00 +0.034 A ATOM 41 C LIG 1 12.143 -1.399 3.830 0.00 0.00 +0.126 C ATOM 42 O LIG 1 9.589 -2.204 3.443 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 12.775 1.109 -1.742 0.00 0.00 +0.081 C BRANCH 43 44 ATOM 44 C LIG 1 13.824 0.584 -2.691 0.00 0.00 +0.033 A ATOM 45 C LIG 1 14.609 1.463 -3.447 0.00 0.00 +0.168 A ATOM 46 F LIG 1 14.396 2.786 -3.369 0.00 0.00 -0.202 F ATOM 47 C LIG 1 15.598 0.990 -4.307 0.00 0.00 +0.197 A ATOM 48 F LIG 1 16.331 1.853 -5.025 0.00 0.00 -0.199 F ATOM 49 C LIG 1 15.816 -0.374 -4.430 0.00 0.00 +0.199 A ATOM 50 F LIG 1 16.763 -0.830 -5.261 0.00 0.00 -0.199 F ATOM 51 C LIG 1 15.040 -1.265 -3.700 0.00 0.00 +0.197 A ATOM 52 F LIG 1 15.236 -2.585 -3.829 0.00 0.00 -0.199 F ATOM 53 C LIG 1 14.048 -0.789 -2.847 0.00 0.00 +0.168 A ATOM 54 F LIG 1 13.292 -1.669 -2.172 0.00 0.00 -0.202 F ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 55 ATOM 55 C LIG 1 -1.235 2.027 -2.133 0.00 0.00 +0.139 C BRANCH 55 57 ATOM 56 C LIG 1 -3.179 2.377 -0.635 0.00 0.00 +0.243 C ATOM 57 N LIG 1 -2.646 2.001 -1.846 0.00 0.00 -0.309 N ATOM 58 H LIG 1 -3.300 1.643 -2.533 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 -2.501 2.754 0.316 0.00 0.00 -0.273 OA BRANCH 56 62 ATOM 60 N LIG 1 -5.397 -0.081 -0.122 0.00 0.00 -0.296 NA ATOM 61 C LIG 1 -5.159 1.242 0.460 0.00 0.00 +0.125 C ATOM 62 C LIG 1 -4.715 2.305 -0.579 0.00 0.00 +0.217 C ATOM 63 O LIG 1 -5.284 2.141 -1.894 0.00 0.00 -0.365 OA ATOM 64 C LIG 1 -6.500 1.389 -1.846 0.00 0.00 +0.176 C ATOM 65 C LIG 1 -6.221 -0.032 -1.339 0.00 0.00 +0.112 C BRANCH 60 66 ATOM 66 C LIG 1 -5.777 -1.140 0.823 0.00 0.00 +0.104 C BRANCH 66 72 ATOM 67 C LIG 1 -10.039 -0.509 3.997 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -8.830 0.348 3.609 0.00 0.00 +0.065 C ATOM 69 N LIG 1 -7.601 -0.276 4.144 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 -7.798 -1.240 4.412 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -6.527 -0.286 3.138 0.00 0.00 +0.101 C ATOM 72 C LIG 1 -6.977 -0.978 1.819 0.00 0.00 +0.085 C ATOM 73 N LIG 1 -8.170 -0.345 1.204 0.00 0.00 -0.287 NA ATOM 74 C LIG 1 -8.803 0.655 2.083 0.00 0.00 +0.103 C BRANCH 73 75 ATOM 75 C LIG 1 -9.117 -1.335 0.655 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 -10.157 -0.677 -0.281 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -11.382 -1.331 -0.379 0.00 0.00 -0.268 N ATOM 78 C LIG 1 -12.506 -0.867 -1.024 0.00 0.00 +0.057 A ATOM 79 C LIG 1 -13.495 -1.766 -1.005 0.00 0.00 +0.048 A ATOM 80 N LIG 1 -14.712 -1.510 -1.569 0.00 0.00 -0.324 N ATOM 81 H LIG 1 -15.449 -2.204 -1.565 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 -15.010 -0.315 -2.185 0.00 0.00 +0.253 A ATOM 83 C LIG 1 -13.923 0.726 -2.173 0.00 0.00 +0.023 A ATOM 84 O LIG 1 -16.104 -0.115 -2.704 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 -13.114 -3.039 -0.308 0.00 0.00 +0.023 C ATOM 86 C LIG 1 -14.040 -3.349 0.872 0.00 0.00 +0.019 C ATOM 87 C LIG 1 -13.071 -4.223 -1.281 0.00 0.00 +0.019 C ATOM 88 C LIG 1 -12.725 0.417 -1.632 0.00 0.00 +0.034 A ATOM 89 C LIG 1 -11.687 -2.667 0.184 0.00 0.00 +0.126 C ATOM 90 O LIG 1 -9.891 0.357 -0.903 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 -14.240 2.062 -2.787 0.00 0.00 +0.078 C BRANCH 91 92 ATOM 92 C LIG 1 -15.086 2.938 -1.891 0.00 0.00 -0.002 A ATOM 93 C LIG 1 -14.513 3.619 -0.810 0.00 0.00 +0.165 A ATOM 94 F LIG 1 -13.197 3.516 -0.586 0.00 0.00 -0.202 F ATOM 95 C LIG 1 -15.287 4.403 0.039 0.00 0.00 +0.196 A ATOM 96 F LIG 1 -14.714 5.041 1.068 0.00 0.00 -0.199 F ATOM 97 C LIG 1 -16.650 4.523 -0.181 0.00 0.00 +0.196 A ATOM 98 F LIG 1 -17.399 5.283 0.631 0.00 0.00 -0.199 F ATOM 99 C LIG 1 -17.237 3.857 -1.249 0.00 0.00 +0.162 A ATOM 100 F LIG 1 -18.554 3.968 -1.469 0.00 0.00 -0.202 F ATOM 101 C LIG 1 -16.469 3.064 -2.102 0.00 0.00 +0.048 A ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 60 66 ENDBRANCH 56 62 ENDBRANCH 55 57 ENDBRANCH 1 55 TORSDOF 18