REMARK Name = BDB063082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.621 4.359 -1.550 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -4.777 4.026 -0.200 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -5.541 2.917 0.170 0.00 0.00 +0.126 A ATOM 4 O LIG 1 -5.594 2.611 1.510 0.00 0.00 -0.489 OA ATOM 5 C LIG 1 -4.739 1.494 1.816 0.00 0.00 +0.257 C ATOM 6 C LIG 1 -3.349 1.953 2.252 0.00 0.00 +0.201 C ATOM 7 O LIG 1 -2.431 0.858 2.139 0.00 0.00 -0.374 OA ATOM 8 C LIG 1 -1.081 1.329 2.160 0.00 0.00 +0.188 C ATOM 9 C LIG 1 -0.116 0.187 1.850 0.00 0.00 +0.188 C ATOM 10 O LIG 1 1.155 0.751 1.541 0.00 0.00 -0.376 OA ATOM 11 C LIG 1 2.152 -0.225 1.213 0.00 0.00 +0.184 C ATOM 12 C LIG 1 2.867 0.200 -0.088 0.00 0.00 +0.124 C ATOM 13 C LIG 1 1.919 0.192 -1.314 0.00 0.00 +0.184 C ATOM 14 O LIG 1 1.896 -1.043 -2.048 0.00 0.00 -0.376 OA ATOM 15 C LIG 1 1.237 -2.118 -1.381 0.00 0.00 +0.188 C ATOM 16 C LIG 1 0.521 -3.012 -2.399 0.00 0.00 +0.188 C ATOM 17 O LIG 1 0.155 -4.301 -1.904 0.00 0.00 -0.375 OA ATOM 18 C LIG 1 -0.629 -4.337 -0.711 0.00 0.00 +0.188 C ATOM 19 C LIG 1 -2.024 -3.716 -0.824 0.00 0.00 +0.188 C ATOM 20 O LIG 1 -1.930 -2.289 -0.749 0.00 0.00 -0.368 OA ATOM 21 C LIG 1 -3.023 -1.686 -0.076 0.00 0.00 +0.255 C ATOM 22 C LIG 1 -4.455 -2.045 -0.523 0.00 0.00 +0.239 C ATOM 23 N LIG 1 -5.328 -2.251 0.522 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -5.038 -2.048 1.476 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -6.746 -2.589 0.346 0.00 0.00 +0.164 C ATOM 26 C LIG 1 -7.475 -1.676 1.365 0.00 0.00 +0.237 C ATOM 27 N LIG 1 -8.688 -1.117 1.044 0.00 0.00 -0.286 N ATOM 28 C LIG 1 -9.432 -1.159 -0.217 0.00 0.00 +0.164 C ATOM 29 C LIG 1 -9.372 0.066 -1.173 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -8.405 1.018 -1.117 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -8.539 1.731 -1.823 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -7.158 1.038 -0.382 0.00 0.00 +0.143 C ATOM 33 O LIG 1 -10.195 0.176 -2.088 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -10.873 -1.309 0.280 0.00 0.00 +0.065 C ATOM 35 C LIG 1 -10.908 -0.369 1.486 0.00 0.00 +0.134 C ATOM 36 C LIG 1 -9.515 -0.539 2.098 0.00 0.00 +0.140 C ATOM 37 O LIG 1 -6.950 -1.450 2.464 0.00 0.00 -0.274 OA ATOM 38 O LIG 1 -4.785 -2.154 -1.700 0.00 0.00 -0.273 OA ATOM 39 C LIG 1 -6.248 2.173 -0.786 0.00 0.00 +0.011 A ATOM 40 C LIG 1 -6.046 2.483 -2.141 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -5.246 3.565 -2.519 0.00 0.00 +0.009 A ENDROOT BRANCH 1 44 ATOM 42 C LIG 1 -1.470 4.924 -1.024 0.00 0.00 +0.067 C ATOM 43 C LIG 1 -2.462 5.790 -1.713 0.00 0.00 +0.053 A ATOM 44 C LIG 1 -3.805 5.511 -1.935 0.00 0.00 +0.042 A ATOM 45 S LIG 1 -4.528 6.820 -2.787 0.00 0.00 -0.075 S ATOM 46 C LIG 1 -3.029 7.637 -2.786 0.00 0.00 +0.156 A ATOM 47 N LIG 1 -2.031 7.017 -2.201 0.00 0.00 -0.252 NA ENDBRANCH 1 44 BRANCH 25 48 ATOM 48 C LIG 1 -7.000 -4.116 0.581 0.00 0.00 -0.011 C ATOM 49 C LIG 1 -6.230 -4.942 -0.475 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -8.492 -4.466 0.433 0.00 0.00 +0.013 C ATOM 51 C LIG 1 -6.539 -4.576 1.980 0.00 0.00 +0.013 C ENDBRANCH 25 48 BRANCH 12 52 ATOM 52 N LIG 1 4.082 -0.565 -0.367 0.00 0.00 -0.308 N ATOM 53 H LIG 1 4.158 -0.935 -1.311 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 5.238 -0.354 0.349 0.00 0.00 +0.216 C ATOM 55 O LIG 1 5.266 0.262 1.411 0.00 0.00 -0.276 OA BRANCH 54 56 ATOM 56 C LIG 1 6.471 -0.994 -0.252 0.00 0.00 +0.130 C BRANCH 56 57 ATOM 57 C LIG 1 7.683 -0.080 -0.038 0.00 0.00 +0.183 C ATOM 58 C LIG 1 7.596 1.151 -0.889 0.00 0.00 +0.163 A ATOM 59 N LIG 1 8.502 2.189 -0.751 0.00 0.00 -0.275 N ATOM 60 C LIG 1 7.995 3.185 -1.575 0.00 0.00 +0.135 A ATOM 61 N LIG 1 6.915 2.741 -2.191 0.00 0.00 -0.134 NA ATOM 62 C LIG 1 8.596 4.515 -1.822 0.00 0.00 +0.088 C ATOM 63 C LIG 1 9.617 2.127 0.090 0.00 0.00 +0.097 A ATOM 64 S LIG 1 10.226 3.533 0.796 0.00 0.00 -0.075 S ATOM 65 C LIG 1 11.303 2.651 1.780 0.00 0.00 -0.008 A ATOM 66 C LIG 1 11.226 1.283 1.542 0.00 0.00 -0.029 A ATOM 67 C LIG 1 12.028 0.270 2.305 0.00 0.00 +0.045 C ATOM 68 C LIG 1 12.163 3.376 2.766 0.00 0.00 +0.052 C ATOM 69 C LIG 1 10.280 0.974 0.477 0.00 0.00 +0.035 A ATOM 70 C LIG 1 10.060 -0.343 -0.149 0.00 0.00 +0.076 C ATOM 71 N LIG 1 6.670 1.467 -1.770 0.00 0.00 -0.132 NA ATOM 72 N LIG 1 8.892 -0.836 -0.388 0.00 0.00 -0.271 NA BRANCH 70 73 ATOM 73 C LIG 1 11.255 -1.130 -0.578 0.00 0.00 +0.001 A ATOM 74 C LIG 1 11.195 -2.532 -0.552 0.00 0.00 +0.011 A ATOM 75 C LIG 1 12.295 -3.289 -0.965 0.00 0.00 +0.020 A ATOM 76 C LIG 1 13.449 -2.650 -1.415 0.00 0.00 +0.041 A ATOM 77 CL LIG 1 14.804 -3.583 -1.923 0.00 0.00 -0.084 Cl ATOM 78 C LIG 1 13.511 -1.257 -1.461 0.00 0.00 +0.020 A ATOM 79 C LIG 1 12.413 -0.496 -1.052 0.00 0.00 +0.011 A ENDBRANCH 70 73 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 12 52 BRANCH 35 80 ATOM 80 O LIG 1 -11.940 -0.771 2.370 0.00 0.00 -0.390 OA ATOM 81 H LIG 1 -11.978 -0.121 3.095 0.00 0.00 +0.210 HD ENDBRANCH 35 80 TORSDOF 7