REMARK Name = BDB061098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.142 0.438 -0.723 0.00 0.00 -0.295 N ATOM 2 C LIG 1 -0.907 -0.009 -1.194 0.00 0.00 +0.243 C ATOM 3 O LIG 1 -0.651 -1.214 -1.259 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 0.139 1.072 -1.537 0.00 0.00 +0.217 C ATOM 5 C LIG 1 0.775 1.615 -0.244 0.00 0.00 +0.148 C ATOM 6 N LIG 1 1.900 0.684 -0.105 0.00 0.00 -0.254 N ATOM 7 C LIG 1 2.127 0.187 -1.358 0.00 0.00 +0.186 C ATOM 8 C LIG 1 2.225 0.184 1.129 0.00 0.00 +0.189 C ATOM 9 N LIG 1 1.522 0.329 2.216 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 0.379 1.074 2.124 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -0.023 1.731 1.022 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -1.144 2.693 1.111 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -2.291 2.728 0.301 0.00 0.00 -0.019 A ATOM 14 C LIG 1 -3.239 3.756 0.532 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -3.047 4.706 1.537 0.00 0.00 +0.144 A ATOM 16 N LIG 1 -1.941 4.681 2.317 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 -1.038 3.698 2.087 0.00 0.00 +0.120 A ATOM 18 N LIG 1 1.278 0.443 -2.313 0.00 0.00 -0.261 NA ATOM 19 C LIG 1 -2.600 1.808 -0.859 0.00 0.00 +0.143 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 -4.105 5.783 1.750 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -3.779 6.724 2.679 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -4.374 6.473 0.601 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -5.302 5.261 2.147 0.00 0.00 -0.164 F ENDBRANCH 15 20 BRANCH 8 24 ATOM 24 N LIG 1 3.357 -0.579 1.226 0.00 0.00 -0.312 N ATOM 25 H LIG 1 3.371 -0.967 2.168 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 4.662 0.000 0.936 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 5.745 -1.004 1.216 0.00 0.00 +0.012 A ATOM 28 C LIG 1 5.811 -2.241 0.577 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.891 -2.860 -0.408 0.00 0.00 +0.080 C ATOM 30 C LIG 1 5.735 -4.064 -0.827 0.00 0.00 +0.234 C ATOM 31 O LIG 1 6.723 -4.332 0.194 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 6.815 -3.152 0.884 0.00 0.00 +0.124 A ATOM 33 C LIG 1 7.792 -2.886 1.823 0.00 0.00 +0.049 A ATOM 34 C LIG 1 7.761 -1.645 2.459 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.749 -0.724 2.154 0.00 0.00 +0.129 A ATOM 36 F LIG 1 6.753 0.456 2.793 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 1 37 ATOM 37 C LIG 1 -3.050 -0.537 -0.117 0.00 0.00 +0.112 C BRANCH 37 41 ATOM 38 C LIG 1 -5.840 -2.599 -3.099 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -5.853 -1.798 -1.803 0.00 0.00 +0.064 C ATOM 40 C LIG 1 -5.048 -0.470 -1.847 0.00 0.00 +0.039 C ATOM 41 C LIG 1 -3.843 -1.221 -1.223 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -4.854 -2.280 -0.717 0.00 0.00 +0.039 C BRANCH 39 43 ATOM 43 O LIG 1 -7.213 -1.646 -1.345 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -7.523 -2.550 -1.159 0.00 0.00 +0.210 HD ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 1 37 TORSDOF 7