REMARK Name = BDB023743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.516 -0.680 1.076 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.742 -0.849 0.173 0.00 0.00 +0.005 C BRANCH 2 3 ATOM 3 C LIG 1 -2.471 -2.165 0.453 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -3.626 -2.410 -0.514 0.00 0.00 +0.104 C BRANCH 4 5 ATOM 5 N LIG 1 -4.724 -1.492 -0.291 0.00 0.00 -0.311 N ATOM 6 H LIG 1 -4.611 -0.532 -0.585 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -5.960 -1.921 0.135 0.00 0.00 +0.244 C ATOM 8 O LIG 1 -6.256 -3.068 0.438 0.00 0.00 -0.270 OA BRANCH 7 9 ATOM 9 C LIG 1 -6.975 -0.859 0.229 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -7.278 -0.250 1.450 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -8.261 0.756 1.451 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -9.015 1.099 0.303 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -10.137 2.093 0.441 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -10.540 2.997 -0.597 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -11.541 3.909 -0.380 0.00 0.00 +0.113 A ATOM 16 N LIG 1 -11.716 4.616 -1.539 0.00 0.00 -0.356 N ATOM 17 H LIG 1 -12.410 5.343 -1.668 0.00 0.00 +0.165 HD ATOM 18 C LIG 1 -10.864 4.124 -2.502 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -12.279 4.028 0.850 0.00 0.00 +0.275 A ATOM 20 O LIG 1 -13.170 4.856 1.007 0.00 0.00 -0.265 OA ATOM 21 N LIG 1 -11.881 3.083 1.820 0.00 0.00 -0.316 N ATOM 22 C LIG 1 -12.551 3.066 3.109 0.00 0.00 +0.152 C ATOM 23 C LIG 1 -10.136 3.086 -1.942 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -9.174 2.141 -2.581 0.00 0.00 +0.149 C ATOM 25 N LIG 1 -9.306 0.722 -2.176 0.00 0.00 -0.278 N ATOM 26 C LIG 1 -10.849 2.161 1.598 0.00 0.00 +0.098 A ATOM 27 C LIG 1 -8.664 0.473 -0.924 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -7.645 -0.498 -0.941 0.00 0.00 +0.037 A BRANCH 25 29 ATOM 29 C LIG 1 -10.519 0.061 -2.502 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -11.285 0.358 -3.644 0.00 0.00 +0.166 A ATOM 31 F LIG 1 -10.904 1.278 -4.543 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -12.474 -0.320 -3.902 0.00 0.00 +0.081 A ATOM 33 C LIG 1 -12.879 -1.305 -3.026 0.00 0.00 +0.144 A ATOM 34 F LIG 1 -14.014 -1.981 -3.238 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -12.085 -1.588 -1.938 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -10.926 -0.940 -1.669 0.00 0.00 -0.234 NA ENDBRANCH 25 29 BRANCH 10 37 ATOM 37 C LIG 1 -6.590 -0.636 2.735 0.00 0.00 +0.201 C BRANCH 37 38 ATOM 38 S LIG 1 -7.700 -1.504 3.849 0.00 0.00 -0.030 S ATOM 39 O LIG 1 -6.909 -1.903 5.000 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -8.894 -0.703 4.053 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -8.171 -2.988 2.995 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 10 37 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 0.212 0.644 0.835 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 O LIG 1 0.588 0.768 -0.535 0.00 0.00 -0.474 OA BRANCH 43 47 ATOM 44 C LIG 1 4.047 0.331 -0.910 0.00 0.00 +0.153 A ATOM 45 O LIG 1 3.487 -0.644 -1.685 0.00 0.00 -0.355 OA ATOM 46 N LIG 1 2.104 -0.580 -1.585 0.00 0.00 -0.040 NA ATOM 47 C LIG 1 1.873 0.435 -0.757 0.00 0.00 +0.255 A ATOM 48 C LIG 1 3.046 1.052 -0.301 0.00 0.00 +0.115 A BRANCH 44 49 ATOM 49 C LIG 1 5.540 0.430 -0.895 0.00 0.00 +0.146 C BRANCH 49 52 ATOM 50 C LIG 1 6.701 -3.205 -0.260 0.00 0.00 +0.139 C ATOM 51 N LIG 1 6.074 -1.890 -0.113 0.00 0.00 -0.289 N ATOM 52 C LIG 1 6.192 -0.948 -1.119 0.00 0.00 +0.227 C ATOM 53 O LIG 1 6.847 -1.204 -2.131 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 5.235 -1.836 1.078 0.00 0.00 +0.139 C ATOM 55 C LIG 1 5.640 -3.063 1.895 0.00 0.00 +0.134 C ATOM 56 C LIG 1 6.046 -4.071 0.822 0.00 0.00 +0.062 C BRANCH 50 61 ATOM 57 C LIG 1 10.181 -2.492 0.983 0.00 0.00 +0.134 C ATOM 58 C LIG 1 10.306 -3.650 -0.047 0.00 0.00 +0.265 C ATOM 59 O LIG 1 11.338 -4.255 -0.296 0.00 0.00 -0.271 OA ATOM 60 N LIG 1 9.052 -3.952 -0.564 0.00 0.00 -0.166 NA ATOM 61 C LIG 1 8.210 -3.116 -0.015 0.00 0.00 +0.109 C ATOM 62 N LIG 1 8.751 -2.193 0.859 0.00 0.00 -0.316 N ATOM 63 H LIG 1 8.217 -2.083 1.722 0.00 0.00 +0.148 HD ATOM 64 C LIG 1 10.448 -3.055 2.382 0.00 0.00 +0.047 C BRANCH 57 68 ATOM 65 C LIG 1 12.441 1.039 -0.238 0.00 0.00 -0.010 A ATOM 66 C LIG 1 12.814 0.325 0.906 0.00 0.00 +0.009 A ATOM 67 C LIG 1 12.099 -0.811 1.306 0.00 0.00 +0.007 A ATOM 68 C LIG 1 10.987 -1.262 0.576 0.00 0.00 -0.016 A ATOM 69 C LIG 1 10.636 -0.542 -0.585 0.00 0.00 +0.007 A ATOM 70 C LIG 1 11.348 0.593 -0.984 0.00 0.00 +0.009 A BRANCH 65 73 ATOM 71 C LIG 1 11.391 4.080 -0.316 0.00 0.00 +0.067 C ATOM 72 C LIG 1 12.732 3.562 -0.698 0.00 0.00 +0.053 A ATOM 73 C LIG 1 13.161 2.243 -0.642 0.00 0.00 +0.042 A ATOM 74 S LIG 1 14.794 2.139 -1.170 0.00 0.00 -0.075 S ATOM 75 C LIG 1 14.798 3.829 -1.432 0.00 0.00 +0.156 A ATOM 76 N LIG 1 13.683 4.467 -1.151 0.00 0.00 -0.252 NA ENDBRANCH 65 73 ENDBRANCH 57 68 ENDBRANCH 50 61 BRANCH 55 77 ATOM 77 O LIG 1 6.765 -2.756 2.728 0.00 0.00 -0.390 OA ATOM 78 H LIG 1 6.411 -2.387 3.558 0.00 0.00 +0.210 HD ENDBRANCH 55 77 ENDBRANCH 49 52 BRANCH 49 79 ATOM 79 C LIG 1 6.025 1.562 -1.843 0.00 0.00 +0.002 C ATOM 80 C LIG 1 5.690 1.359 -3.326 0.00 0.00 +0.008 C ATOM 81 C LIG 1 7.521 1.845 -1.668 0.00 0.00 +0.008 C ENDBRANCH 49 79 ENDBRANCH 44 49 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18