REMARK Name = BDB040717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.737 -1.040 1.216 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.978 -0.699 2.386 0.00 0.00 +0.129 C ATOM 3 C LIG 1 0.713 -0.893 1.529 0.00 0.00 +0.111 C ATOM 4 C LIG 1 1.659 -0.695 0.329 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 6.902 -0.490 0.565 0.00 0.00 +0.035 A ATOM 6 C LIG 1 6.006 -0.600 -0.500 0.00 0.00 +0.132 A ATOM 7 F LIG 1 6.460 -0.529 -1.760 0.00 0.00 -0.205 F ATOM 8 C LIG 1 4.638 -0.777 -0.295 0.00 0.00 +0.062 A ATOM 9 C LIG 1 4.116 -0.849 1.001 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.008 -0.755 2.075 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.374 -0.574 1.851 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.186 -0.471 2.914 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 11.766 0.208 -1.995 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 10.737 0.090 -1.336 0.00 0.00 +0.219 C ATOM 15 N LIG 1 10.073 -1.108 -1.268 0.00 0.00 -0.256 N ATOM 16 H LIG 1 10.481 -1.871 -1.790 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 8.998 -1.436 -0.475 0.00 0.00 +0.227 C ATOM 18 O LIG 1 8.624 -2.605 -0.400 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.386 -0.302 0.345 0.00 0.00 +0.111 C ATOM 20 C LIG 1 8.683 1.057 -0.299 0.00 0.00 +0.027 C ATOM 21 C LIG 1 10.181 1.215 -0.499 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 -0.329 0.134 1.709 0.00 0.00 -0.275 N ATOM 23 H LIG 1 -0.408 0.678 2.557 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 -1.278 0.394 0.767 0.00 0.00 +0.401 C ATOM 25 O LIG 1 -1.369 -0.157 -0.319 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -2.109 1.361 1.224 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.151 1.745 0.295 0.00 0.00 +0.213 C ATOM 28 C LIG 1 -4.256 0.712 0.006 0.00 0.00 +0.155 C ATOM 29 N LIG 1 -5.228 1.720 0.394 0.00 0.00 -0.278 N ATOM 30 C LIG 1 -6.445 2.030 -0.151 0.00 0.00 +0.305 C ATOM 31 N LIG 1 -7.123 0.999 -0.753 0.00 0.00 -0.284 N ATOM 32 C LIG 1 -8.549 1.034 -1.112 0.00 0.00 +0.117 C ATOM 33 C LIG 1 -8.507 -0.463 -0.995 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -8.755 -1.288 -2.240 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -10.172 -1.557 -1.669 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -9.626 -1.173 -0.270 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -7.134 -0.424 -0.398 0.00 0.00 +0.117 C ATOM 38 O LIG 1 -6.905 3.170 -0.099 0.00 0.00 -0.252 OA ATOM 39 C LIG 1 -4.233 2.672 0.867 0.00 0.00 +0.155 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 5