REMARK Name = BDB042244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -3.784 0.947 0.00 0.00 +0.070 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.979 -2.892 0.524 0.00 0.00 -0.043 A ATOM 3 C LIG 1 2.102 -2.735 1.347 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.175 -1.931 0.950 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.137 -1.268 -0.277 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.023 -1.424 -1.103 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.950 -2.226 -0.707 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 O LIG 1 4.121 -0.464 -0.784 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 5.145 -0.052 0.131 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 6.017 1.019 -0.542 0.00 0.00 +0.170 C ATOM 11 O LIG 1 5.233 2.225 -0.677 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 6.007 3.431 -0.678 0.00 0.00 +0.175 C ATOM 13 C LIG 1 7.452 3.229 -1.160 0.00 0.00 +0.112 C ATOM 14 N LIG 1 8.158 2.302 -0.278 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 7.305 1.248 0.279 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 9.525 1.936 -0.637 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 9.805 0.763 -1.638 0.00 0.00 +0.085 C ATOM 18 N LIG 1 11.188 0.202 -1.473 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 11.382 -0.889 -2.461 0.00 0.00 +0.103 C ATOM 20 C LIG 1 11.082 -0.489 -3.929 0.00 0.00 +0.065 C ATOM 21 C LIG 1 11.239 -1.698 -4.853 0.00 0.00 +0.025 C ATOM 22 N LIG 1 9.720 0.053 -4.081 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 9.052 -0.696 -3.898 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 9.477 1.137 -3.112 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 12.248 1.232 -1.591 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 13.652 0.672 -1.302 0.00 0.00 +0.234 C ATOM 27 N LIG 1 13.926 0.308 0.012 0.00 0.00 -0.268 N ATOM 28 C LIG 1 15.137 -0.111 0.513 0.00 0.00 +0.057 A ATOM 29 C LIG 1 15.071 -0.359 1.825 0.00 0.00 +0.048 A ATOM 30 N LIG 1 16.163 -0.767 2.537 0.00 0.00 -0.324 N ATOM 31 H LIG 1 16.102 -0.961 3.528 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 17.402 -0.948 1.961 0.00 0.00 +0.253 A ATOM 33 C LIG 1 17.499 -0.645 0.491 0.00 0.00 +0.023 A ATOM 34 O LIG 1 18.359 -1.343 2.617 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 13.703 -0.131 2.397 0.00 0.00 +0.023 C ATOM 36 C LIG 1 13.700 0.981 3.450 0.00 0.00 +0.019 C ATOM 37 C LIG 1 13.109 -1.419 2.976 0.00 0.00 +0.019 C ATOM 38 C LIG 1 16.388 -0.268 -0.178 0.00 0.00 +0.034 A ATOM 39 C LIG 1 12.939 0.312 1.118 0.00 0.00 +0.126 C ATOM 40 O LIG 1 14.469 0.606 -2.226 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 18.839 -0.820 -0.164 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 19.705 0.418 -0.068 0.00 0.00 -0.043 A ATOM 43 C LIG 1 19.628 1.418 -1.053 0.00 0.00 +0.007 A ATOM 44 C LIG 1 20.407 2.572 -0.949 0.00 0.00 +0.038 A ATOM 45 C LIG 1 21.255 2.731 0.140 0.00 0.00 +0.123 A ATOM 46 F LIG 1 21.996 3.844 0.242 0.00 0.00 -0.205 F ATOM 47 C LIG 1 21.343 1.756 1.127 0.00 0.00 +0.038 A ATOM 48 C LIG 1 20.567 0.601 1.024 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 52 ATOM 49 C LIG 1 -3.891 -1.823 1.960 0.00 0.00 -0.047 A ATOM 50 C LIG 1 -2.731 -1.559 2.697 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -1.524 -2.176 2.359 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -1.450 -3.060 1.274 0.00 0.00 -0.043 A ATOM 53 C LIG 1 -2.606 -3.295 0.518 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -3.814 -2.682 0.856 0.00 0.00 +0.004 A BRANCH 49 55 ATOM 55 C LIG 1 -5.210 -1.203 2.344 0.00 0.00 +0.037 C BRANCH 55 56 ATOM 56 C LIG 1 -5.435 0.165 1.693 0.00 0.00 +0.037 C BRANCH 56 59 ATOM 57 N LIG 1 -9.232 0.233 0.857 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 -7.803 -0.146 0.784 0.00 0.00 +0.116 C ATOM 59 C LIG 1 -6.901 0.617 1.786 0.00 0.00 +0.133 C ATOM 60 O LIG 1 -6.938 2.035 1.541 0.00 0.00 -0.374 OA ATOM 61 C LIG 1 -8.221 2.501 1.090 0.00 0.00 +0.175 C ATOM 62 C LIG 1 -9.378 1.567 1.480 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 -10.079 -0.760 1.542 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 -9.619 -5.329 -0.217 0.00 0.00 +0.025 C ATOM 65 C LIG 1 -11.002 -4.678 -0.123 0.00 0.00 +0.065 C ATOM 66 N LIG 1 -11.351 -4.381 1.283 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 -12.322 -4.060 1.261 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -10.577 -3.228 1.794 0.00 0.00 +0.101 C ATOM 69 C LIG 1 -10.280 -2.095 0.754 0.00 0.00 +0.085 C ATOM 70 N LIG 1 -11.323 -2.157 -0.308 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -11.136 -3.431 -1.051 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 -11.348 -1.015 -1.244 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 -12.288 0.120 -0.784 0.00 0.00 +0.234 C ATOM 74 N LIG 1 -13.623 -0.206 -0.542 0.00 0.00 -0.268 N ATOM 75 C LIG 1 -14.627 0.665 -0.175 0.00 0.00 +0.057 A ATOM 76 C LIG 1 -15.820 0.061 -0.144 0.00 0.00 +0.048 A ATOM 77 N LIG 1 -16.962 0.735 0.181 0.00 0.00 -0.324 N ATOM 78 H LIG 1 -17.860 0.268 0.204 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 -16.971 2.075 0.500 0.00 0.00 +0.253 A ATOM 80 C LIG 1 -15.640 2.775 0.451 0.00 0.00 +0.023 A ATOM 81 O LIG 1 -18.010 2.649 0.812 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 -15.753 -1.390 -0.516 0.00 0.00 +0.023 C ATOM 83 C LIG 1 -16.264 -2.295 0.608 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -16.503 -1.677 -1.821 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -14.534 2.064 0.143 0.00 0.00 +0.034 A ATOM 86 C LIG 1 -14.220 -1.552 -0.710 0.00 0.00 +0.126 C ATOM 87 O LIG 1 -11.861 1.278 -0.731 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 -15.616 4.236 0.798 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 -15.908 5.130 -0.389 0.00 0.00 -0.043 A ATOM 90 C LIG 1 -17.224 5.521 -0.679 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -17.496 6.319 -1.791 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -16.452 6.727 -2.612 0.00 0.00 +0.123 A ATOM 93 F LIG 1 -16.714 7.491 -3.681 0.00 0.00 -0.205 F ATOM 94 C LIG 1 -15.141 6.350 -2.344 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -14.868 5.548 -1.235 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 1 52 TORSDOF 20