REMARK Name = BDB031028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 1.067 1.354 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -2.642 0.751 1.204 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -3.566 1.381 1.977 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -3.189 2.341 2.895 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -4.061 3.009 3.660 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.847 2.607 2.981 0.00 0.00 +0.155 A ATOM 7 N LIG 1 -0.914 1.987 2.231 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -4.968 0.965 1.747 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -5.379 0.548 0.462 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.711 0.149 0.247 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -7.653 0.147 1.271 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -8.921 -0.271 0.911 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -8.956 -0.578 -0.363 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -7.249 0.554 2.555 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -7.465 -0.392 -1.200 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -5.922 0.953 2.777 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -10.048 -1.017 -1.030 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -9.887 -1.453 -1.930 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -11.210 -1.477 -0.281 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -12.107 -0.308 0.122 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -12.911 0.024 -1.133 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -12.934 -1.253 -1.972 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -12.137 -2.290 -1.185 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 -0.469 0.378 0.537 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -0.939 -0.284 -0.061 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 3.667 0.221 -0.182 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.685 -0.545 -0.815 0.00 0.00 +0.136 A ATOM 28 N LIG 1 1.345 -0.490 -0.579 0.00 0.00 -0.238 NA ATOM 29 C LIG 1 0.900 0.376 0.352 0.00 0.00 +0.125 A ATOM 30 C LIG 1 1.789 1.182 1.044 0.00 0.00 +0.045 A ATOM 31 C LIG 1 3.163 1.101 0.775 0.00 0.00 +0.028 A BRANCH 26 36 ATOM 32 C LIG 1 9.175 -0.322 -1.472 0.00 0.00 +0.403 C ATOM 33 N LIG 1 7.862 -0.087 -1.124 0.00 0.00 -0.264 N ATOM 34 C LIG 1 6.854 0.094 -2.164 0.00 0.00 +0.130 C ATOM 35 C LIG 1 5.474 -0.450 -1.754 0.00 0.00 +0.124 C ATOM 36 N LIG 1 5.017 0.117 -0.470 0.00 0.00 -0.326 N ATOM 37 C LIG 1 6.044 0.666 0.432 0.00 0.00 +0.124 C ATOM 38 C LIG 1 7.396 -0.052 0.262 0.00 0.00 +0.130 C ATOM 39 O LIG 1 9.575 -0.340 -2.628 0.00 0.00 -0.226 OA BRANCH 32 40 ATOM 40 O LIG 1 9.956 -0.534 -0.382 0.00 0.00 -0.445 OA BRANCH 40 42 ATOM 41 C LIG 1 11.875 -0.981 0.924 0.00 0.00 +0.055 C ATOM 42 C LIG 1 11.374 -0.805 -0.518 0.00 0.00 +0.107 C ATOM 43 C LIG 1 12.111 0.383 -1.148 0.00 0.00 +0.055 C ATOM 44 C LIG 1 11.623 -2.108 -1.284 0.00 0.00 +0.055 C ENDBRANCH 40 42 ENDBRANCH 32 40 ENDBRANCH 26 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 8