REMARK Name = BDB042376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 -0.271 2.851 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.516 -1.375 1.995 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.682 -2.090 1.872 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.798 -1.728 2.623 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.730 -0.633 3.474 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.539 0.097 3.590 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.809 -3.211 1.101 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.443 -3.026 -0.274 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -1.540 -2.321 -1.088 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -1.052 -2.162 -2.439 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -2.099 -2.141 -3.423 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -3.420 -1.594 -2.861 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -3.978 -2.472 -1.812 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -2.883 -3.091 -1.015 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -4.962 -1.757 -0.971 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -6.256 -2.586 -0.693 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -7.383 -1.821 -0.080 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -7.068 -1.466 1.325 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -6.706 -2.703 2.201 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -7.961 -3.532 2.540 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -5.662 -3.546 1.577 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -5.574 -4.420 2.094 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -5.994 -3.849 0.172 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -7.777 -0.635 -0.856 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.179 -0.150 -0.447 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.257 -0.930 -0.847 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.585 -0.683 -0.590 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -12.375 -1.585 -1.173 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -13.733 -1.550 -1.035 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -14.317 -2.256 -1.461 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -14.379 -0.586 -0.293 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -13.502 0.466 0.339 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -15.597 -0.593 -0.162 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -11.612 -2.606 -1.962 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -11.912 -4.036 -1.501 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -11.864 -2.476 -3.471 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.164 0.369 0.200 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -10.152 -2.201 -1.605 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -9.284 0.911 0.176 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -14.184 1.523 1.158 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 C LIG 1 -14.779 2.656 0.345 0.00 0.00 -0.025 A ATOM 42 C LIG 1 -14.054 3.794 -0.047 0.00 0.00 +0.046 A ATOM 43 CL LIG 1 -12.408 4.036 0.404 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -14.661 4.800 -0.806 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -15.989 4.670 -1.189 0.00 0.00 +0.042 A ATOM 46 CL LIG 1 -16.724 5.895 -2.151 0.00 0.00 -0.083 Cl ATOM 47 C LIG 1 -16.731 3.559 -0.811 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -16.131 2.563 -0.046 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 O LIG 1 1.680 0.531 3.048 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 2.855 0.234 2.294 0.00 0.00 +0.261 C BRANCH 50 53 ATOM 51 N LIG 1 6.148 2.186 1.713 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 5.078 1.171 1.545 0.00 0.00 +0.119 C ATOM 53 C LIG 1 3.938 1.283 2.582 0.00 0.00 +0.170 C ATOM 54 O LIG 1 4.442 1.068 3.912 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 5.784 1.537 4.099 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.183 2.648 3.121 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 5.991 3.304 0.762 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 8.539 6.865 -1.199 0.00 0.00 +0.025 C ATOM 59 C LIG 1 9.277 6.069 -0.107 0.00 0.00 +0.065 C ATOM 60 N LIG 1 8.656 6.225 1.215 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 8.350 7.179 1.393 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 7.601 5.250 1.530 0.00 0.00 +0.101 C ATOM 63 C LIG 1 7.202 4.245 0.413 0.00 0.00 +0.085 C ATOM 64 N LIG 1 8.324 3.675 -0.360 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 9.490 4.571 -0.477 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 8.721 2.280 -0.077 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 9.544 2.073 1.210 0.00 0.00 +0.234 C ATOM 68 N LIG 1 10.571 1.142 1.174 0.00 0.00 -0.268 N ATOM 69 C LIG 1 10.782 0.017 0.420 0.00 0.00 +0.057 A ATOM 70 C LIG 1 12.007 -0.477 0.639 0.00 0.00 +0.048 A ATOM 71 N LIG 1 12.438 -1.621 0.045 0.00 0.00 -0.324 N ATOM 72 H LIG 1 13.359 -1.992 0.227 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 11.646 -2.357 -0.815 0.00 0.00 +0.253 A ATOM 74 C LIG 1 10.261 -1.813 -1.072 0.00 0.00 +0.023 A ATOM 75 O LIG 1 12.039 -3.409 -1.310 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 12.801 0.351 1.612 0.00 0.00 +0.023 C ATOM 77 C LIG 1 13.867 1.168 0.872 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.437 -0.456 2.743 0.00 0.00 +0.019 C ATOM 79 C LIG 1 9.868 -0.689 -0.437 0.00 0.00 +0.034 A ATOM 80 C LIG 1 11.669 1.268 2.147 0.00 0.00 +0.126 C ATOM 81 O LIG 1 9.386 2.769 2.214 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 9.354 -2.616 -1.962 0.00 0.00 +0.077 C BRANCH 82 83 ATOM 83 C LIG 1 9.655 -2.429 -3.438 0.00 0.00 -0.025 A ATOM 84 C LIG 1 9.168 -1.350 -4.197 0.00 0.00 +0.046 A ATOM 85 CL LIG 1 8.146 -0.135 -3.514 0.00 0.00 -0.083 Cl ATOM 86 C LIG 1 9.501 -1.220 -5.550 0.00 0.00 +0.040 A ATOM 87 C LIG 1 10.327 -2.162 -6.157 0.00 0.00 +0.042 A ATOM 88 CL LIG 1 10.766 -1.979 -7.808 0.00 0.00 -0.083 Cl ATOM 89 C LIG 1 10.811 -3.240 -5.429 0.00 0.00 +0.020 A ATOM 90 C LIG 1 10.479 -3.376 -4.077 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18