REMARK Name = BDB004850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.311 -1.640 -1.277 0.00 0.00 +0.103 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.607 0.783 -1.471 0.00 0.00 +0.011 C ATOM 3 C LIG 1 1.181 1.767 -2.542 0.00 0.00 +0.055 C ATOM 4 C LIG 1 0.203 1.188 -3.574 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.704 0.129 -3.022 0.00 0.00 -0.021 C ATOM 6 C LIG 1 -0.423 -0.552 -1.895 0.00 0.00 -0.030 C ATOM 7 C LIG 1 0.847 -0.295 -1.215 0.00 0.00 +0.024 C BRANCH 2 9 ATOM 8 C LIG 1 3.401 0.433 0.234 0.00 0.00 +0.251 C ATOM 9 N LIG 1 2.790 1.093 -0.822 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.252 1.935 -1.154 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 2.963 -0.568 0.795 0.00 0.00 -0.270 OA BRANCH 8 16 ATOM 12 C LIG 1 7.139 2.000 1.727 0.00 0.00 +0.123 A ATOM 13 C LIG 1 6.491 2.653 0.681 0.00 0.00 +0.084 A ATOM 14 C LIG 1 5.281 2.152 0.192 0.00 0.00 +0.139 A ATOM 15 F LIG 1 4.696 2.820 -0.817 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.694 1.003 0.726 0.00 0.00 +0.072 A ATOM 17 C LIG 1 5.353 0.353 1.778 0.00 0.00 +0.019 A ATOM 18 C LIG 1 6.564 0.850 2.271 0.00 0.00 +0.046 A BRANCH 12 20 ATOM 19 C LIG 1 8.947 3.546 1.787 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.321 2.376 2.300 0.00 0.00 -0.495 OA ENDBRANCH 12 20 ENDBRANCH 8 16 ENDBRANCH 2 9 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 N LIG 1 -1.797 -1.201 0.046 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -0.999 -1.041 0.655 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.686 -0.123 0.191 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -3.093 0.262 1.488 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.971 1.361 1.580 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -4.373 1.770 2.870 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -3.927 1.100 4.025 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -3.079 0.010 3.924 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -4.405 1.984 0.462 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -3.985 1.512 -0.717 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -2.668 -0.406 2.665 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -3.159 0.487 -0.904 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -5.293 2.927 3.114 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -5.650 3.238 4.246 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -5.735 3.645 2.043 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -5.480 3.375 1.097 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -6.380 4.405 2.195 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -2.428 -2.223 -2.168 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -3.117 -3.456 -1.562 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -2.231 -4.620 -1.365 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -2.904 -5.622 -0.534 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -1.824 -5.224 -2.635 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10