REMARK Name = BDB036054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.279 -1.321 -0.760 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.210 -0.304 -0.450 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.846 0.725 0.422 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.434 0.753 0.983 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.361 -0.247 0.668 0.00 0.00 +0.040 A ATOM 6 C LIG 1 1.000 -1.288 -0.199 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.486 -0.418 -1.042 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.568 -1.233 -1.645 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.591 0.388 -0.860 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -3.625 1.427 -0.203 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.847 -0.119 -1.623 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -5.253 -1.556 -1.214 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -6.603 -1.398 -0.439 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -6.719 -2.252 0.805 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.006 -2.796 0.872 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -8.408 -3.556 1.956 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.476 -3.809 2.963 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -6.177 -3.286 2.895 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -7.933 -4.762 4.323 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -8.847 -2.362 -0.181 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -9.471 -3.100 -0.497 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -5.792 -2.491 1.812 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -7.880 -1.886 -1.192 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -6.608 0.118 -0.083 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.023 0.723 -1.294 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -5.668 1.656 -1.065 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -5.213 -2.532 -2.380 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -4.618 -3.793 -2.212 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -4.081 -4.104 -1.023 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -4.558 -4.711 -3.262 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.799 -6.241 -3.044 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -5.100 -4.387 -4.505 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -5.698 -3.140 -4.692 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.753 -2.220 -3.641 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -7.971 0.742 0.288 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -7.992 2.157 0.944 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -7.148 2.188 2.231 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.512 3.267 -0.003 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.459 2.466 1.322 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 2.722 -0.268 1.270 0.00 0.00 +0.244 C ATOM 41 N LIG 1 3.270 0.961 1.591 0.00 0.00 -0.311 N ATOM 42 H LIG 1 2.875 1.769 1.129 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.300 -1.335 1.431 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 4.647 1.048 2.043 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 C LIG 1 4.911 2.289 2.896 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 4.861 3.609 2.127 0.00 0.00 +0.090 C BRANCH 46 47 ATOM 47 C LIG 1 5.957 3.725 1.153 0.00 0.00 -0.097 C ATOM 48 C LIG 1 6.851 3.819 0.356 0.00 0.00 -0.066 C BRANCH 48 49 ATOM 49 C LIG 1 7.920 3.920 -0.588 0.00 0.00 +0.030 A ATOM 50 C LIG 1 8.800 2.872 -0.792 0.00 0.00 -0.003 A ATOM 51 C LIG 1 8.842 1.518 -0.165 0.00 0.00 +0.146 C ATOM 52 N LIG 1 10.022 0.919 -0.781 0.00 0.00 -0.282 N ATOM 53 C LIG 1 10.594 1.746 -1.735 0.00 0.00 +0.248 C ATOM 54 O LIG 1 11.544 1.510 -2.458 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 9.829 2.997 -1.726 0.00 0.00 +0.043 A ATOM 56 C LIG 1 10.025 4.140 -2.478 0.00 0.00 +0.013 A ATOM 57 C LIG 1 9.141 5.201 -2.276 0.00 0.00 +0.002 A ATOM 58 C LIG 1 8.098 5.093 -1.337 0.00 0.00 +0.017 A BRANCH 52 59 ATOM 59 C LIG 1 10.462 -0.459 -0.561 0.00 0.00 +0.163 C ATOM 60 C LIG 1 9.442 -1.308 0.208 0.00 0.00 +0.240 C ATOM 61 O LIG 1 8.359 -1.640 -0.271 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 9.719 -1.561 1.532 0.00 0.00 -0.255 N ATOM 63 H LIG 1 8.986 -2.037 2.042 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 10.648 -0.918 2.311 0.00 0.00 +0.219 C ATOM 65 O LIG 1 10.571 -0.947 3.536 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 11.702 -0.110 1.591 0.00 0.00 +0.098 C ATOM 67 C LIG 1 11.825 -0.530 0.134 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 48 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 69 ATOM 68 C LIG 1 0.124 -3.397 -1.869 0.00 0.00 +0.277 C ATOM 69 O LIG 1 -0.742 -2.294 -1.618 0.00 0.00 -0.493 OA ENDBRANCH 1 69 TORSDOF 13