REMARK Name = BDB011709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.099 0.893 -0.040 0.00 0.00 +0.192 C ENDROOT BRANCH 1 12 ATOM 2 C LIG 1 -3.801 1.443 0.686 0.00 0.00 +0.177 C ATOM 3 C LIG 1 -5.194 0.986 0.302 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.119 1.230 1.097 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.418 0.345 -0.917 0.00 0.00 -0.264 N ATOM 6 C LIG 1 -4.493 0.244 -2.051 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -3.073 0.371 -2.033 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -2.363 0.258 -3.259 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -2.988 0.063 -4.485 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.356 -0.037 -4.520 0.00 0.00 +0.002 A ATOM 11 N LIG 1 -2.231 0.486 -0.867 0.00 0.00 -0.267 N ATOM 12 C LIG 1 -1.063 1.270 -0.936 0.00 0.00 +0.229 C ATOM 13 O LIG 1 -0.937 2.213 -1.723 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -5.082 0.056 -3.330 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -2.853 0.285 0.426 0.00 0.00 +0.145 C BRANCH 2 17 ATOM 16 C LIG 1 -2.770 2.439 2.720 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -3.842 1.840 2.101 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -4.779 1.994 2.461 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.667 2.512 2.175 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.027 3.066 4.112 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -4.266 2.574 4.859 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -3.970 5.157 3.197 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -2.951 4.542 4.035 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -2.031 4.781 3.644 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 2 17 BRANCH 5 25 ATOM 25 C LIG 1 -6.767 -0.271 -1.034 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 -6.763 -1.792 -1.173 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -7.453 -2.473 -2.227 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -7.326 -3.888 -2.324 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -7.942 -4.594 -3.370 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -8.705 -3.928 -4.324 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -8.882 -2.555 -4.237 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 -9.517 -4.902 -5.727 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -6.586 -4.599 -1.376 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -5.979 -3.944 -0.314 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -8.270 -1.842 -3.199 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -6.091 -2.561 -0.203 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 -5.461 -1.950 0.849 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -6.200 -2.120 2.062 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 1 12 BRANCH 1 39 ATOM 39 C LIG 1 1.109 0.012 -0.754 0.00 0.00 +0.229 C ATOM 40 N LIG 1 2.323 -0.242 -0.083 0.00 0.00 -0.267 N ATOM 41 C LIG 1 3.130 -1.397 -0.405 0.00 0.00 +0.058 A ATOM 42 C LIG 1 4.544 -1.474 -0.225 0.00 0.00 +0.058 A ATOM 43 C LIG 1 5.140 -2.745 -0.406 0.00 0.00 +0.025 A ATOM 44 C LIG 1 4.420 -3.882 -0.778 0.00 0.00 +0.002 A ATOM 45 C LIG 1 3.060 -3.792 -0.980 0.00 0.00 +0.002 A ATOM 46 N LIG 1 5.420 -0.339 0.052 0.00 0.00 -0.264 N ATOM 47 C LIG 1 5.140 0.930 -0.453 0.00 0.00 +0.242 C ATOM 48 O LIG 1 5.951 1.537 -1.172 0.00 0.00 -0.273 OA ATOM 49 C LIG 1 3.877 1.643 0.014 0.00 0.00 +0.177 C ATOM 50 C LIG 1 2.427 -2.567 -0.786 0.00 0.00 +0.025 A ATOM 51 C LIG 1 2.931 0.750 0.798 0.00 0.00 +0.145 C ATOM 52 O LIG 1 0.829 -0.501 -1.839 0.00 0.00 -0.275 OA BRANCH 49 53 ATOM 53 N LIG 1 3.261 2.289 -1.152 0.00 0.00 -0.301 N ATOM 54 H LIG 1 3.541 1.951 -2.069 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 2.504 3.427 -1.050 0.00 0.00 +0.230 C ATOM 56 O LIG 1 2.300 3.965 0.041 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 1.994 4.043 -2.379 0.00 0.00 +0.137 C ATOM 58 C LIG 1 1.774 3.047 -3.516 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 59 N LIG 1 2.829 5.204 -2.770 0.00 0.00 -0.309 NA ATOM 60 H LIG 1 2.839 5.853 -1.980 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 4.204 4.875 -3.122 0.00 0.00 +0.101 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 49 53 BRANCH 46 62 ATOM 62 C LIG 1 6.857 -0.543 0.332 0.00 0.00 +0.153 C BRANCH 62 63 ATOM 63 C LIG 1 7.154 -1.198 1.681 0.00 0.00 +0.020 A ATOM 64 C LIG 1 8.030 -2.327 1.801 0.00 0.00 -0.010 A ATOM 65 C LIG 1 8.207 -2.922 3.078 0.00 0.00 -0.016 A ATOM 66 C LIG 1 9.035 -4.048 3.240 0.00 0.00 +0.023 A ATOM 67 C LIG 1 9.720 -4.587 2.158 0.00 0.00 +0.018 A ATOM 68 C LIG 1 9.588 -4.018 0.899 0.00 0.00 +0.016 A ATOM 69 BR LIG 1 10.847 -6.086 2.397 0.00 0.00 -0.050 Br ATOM 70 C LIG 1 7.561 -2.385 4.195 0.00 0.00 +0.012 A ATOM 71 C LIG 1 6.769 -1.244 4.086 0.00 0.00 +0.046 A ATOM 72 C LIG 1 8.757 -2.906 0.728 0.00 0.00 +0.010 A ATOM 73 C LIG 1 6.591 -0.629 2.850 0.00 0.00 +0.125 A BRANCH 73 74 ATOM 74 O LIG 1 5.861 0.525 2.688 0.00 0.00 -0.495 OA ATOM 75 C LIG 1 5.730 1.368 3.832 0.00 0.00 +0.277 C ENDBRANCH 73 74 ENDBRANCH 62 63 ENDBRANCH 46 62 ENDBRANCH 1 39 TORSDOF 14