REMARK Name = BDB058385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.547 -0.477 2.837 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.484 -1.481 2.688 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.210 0.242 1.861 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.147 1.470 1.775 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.982 -0.601 0.829 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.905 0.312 0.154 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -2.612 1.282 0.150 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.245 0.026 0.038 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -4.722 -1.034 0.428 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.038 1.076 -0.563 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -4.557 2.138 -1.298 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -3.583 2.292 -1.517 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -5.583 2.943 -1.737 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.771 2.371 -1.286 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.992 2.995 -1.605 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -7.971 4.169 -2.363 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -6.771 4.722 -2.804 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.457 4.945 -2.760 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.548 4.116 -2.499 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.418 1.200 -0.564 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -0.964 -1.212 -0.152 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -1.555 -1.935 -1.342 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -1.155 -1.582 -2.641 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -1.673 -2.247 -3.757 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 -1.129 -1.739 -5.317 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -2.597 -3.281 -3.583 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 -3.278 -4.149 -4.912 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -2.993 -3.645 -2.293 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -2.472 -2.980 -1.180 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 0.651 0.108 3.447 0.00 0.00 +0.169 C BRANCH 30 33 ATOM 31 N LIG 1 2.896 0.394 2.465 0.00 0.00 -0.302 N ATOM 32 H LIG 1 2.703 1.379 2.631 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 1.823 -0.457 2.615 0.00 0.00 +0.234 C ATOM 34 O LIG 1 1.799 -1.603 2.167 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.978 0.108 1.523 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 3.432 0.230 0.065 0.00 0.00 +0.238 C ATOM 37 N LIG 1 4.367 -0.077 -0.911 0.00 0.00 -0.284 N ATOM 38 H LIG 1 5.314 -0.262 -0.610 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 2.288 0.631 -0.150 0.00 0.00 -0.273 OA BRANCH 37 40 ATOM 40 C LIG 1 4.155 -0.150 -2.306 0.00 0.00 +0.033 A ATOM 41 C LIG 1 5.267 -0.435 -3.109 0.00 0.00 +0.023 A ATOM 42 C LIG 1 5.136 -0.546 -4.496 0.00 0.00 +0.002 A ATOM 43 C LIG 1 3.890 -0.378 -5.094 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.779 -0.095 -4.305 0.00 0.00 +0.002 A ATOM 45 C LIG 1 2.911 0.019 -2.918 0.00 0.00 +0.023 A ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 4.719 -1.216 1.796 0.00 0.00 +0.043 C BRANCH 46 47 ATOM 47 C LIG 1 4.970 -1.544 3.271 0.00 0.00 +0.123 C BRANCH 47 49 ATOM 48 O LIG 1 5.291 -0.131 5.220 0.00 0.00 -0.251 OA ATOM 49 C LIG 1 5.583 -0.427 4.070 0.00 0.00 +0.305 C BRANCH 49 50 ATOM 50 O LIG 1 6.569 0.217 3.420 0.00 0.00 -0.481 OA ATOM 51 H LIG 1 6.909 0.867 4.074 0.00 0.00 +0.295 HD ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 35 46 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 52 ATOM 52 C LIG 1 0.814 -0.303 4.904 0.00 0.00 +0.152 C BRANCH 52 53 ATOM 53 C LIG 1 2.082 0.297 5.438 0.00 0.00 +0.307 C ATOM 54 O LIG 1 2.462 1.442 5.252 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O LIG 1 2.833 -0.601 6.098 0.00 0.00 -0.481 OA ATOM 56 H LIG 1 3.731 -0.191 6.186 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 17