REMARK Name = BDB007953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.904 1.891 -0.144 0.00 0.00 -0.286 N ATOM 2 C LIG 1 -0.780 2.087 0.660 0.00 0.00 +0.230 C ATOM 3 O LIG 1 -0.889 2.083 1.891 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.931 0.730 -2.340 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.947 2.079 -1.610 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -3.056 3.047 -2.021 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -4.139 2.677 -2.834 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -5.124 3.606 -3.180 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -5.044 4.919 -2.721 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.979 5.305 -1.912 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.994 4.378 -1.564 0.00 0.00 +0.005 A ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 12 ATOM 12 C LIG 1 0.573 2.287 -0.056 0.00 0.00 +0.180 C BRANCH 12 13 ATOM 13 N LIG 1 1.735 1.999 0.814 0.00 0.00 -0.294 NA ATOM 14 C LIG 1 3.000 2.425 0.204 0.00 0.00 +0.085 C ATOM 15 C LIG 1 3.459 1.530 -0.952 0.00 0.00 +0.027 C ATOM 16 C LIG 1 3.489 0.036 -0.588 0.00 0.00 +0.063 C ATOM 17 C LIG 1 2.203 -0.378 0.137 0.00 0.00 +0.027 C ATOM 18 C LIG 1 1.821 0.600 1.251 0.00 0.00 +0.085 C BRANCH 16 19 ATOM 19 C LIG 1 4.738 -0.321 0.229 0.00 0.00 +0.166 C ATOM 20 O LIG 1 5.415 0.542 0.789 0.00 0.00 -0.292 OA BRANCH 19 21 ATOM 21 C LIG 1 5.178 -1.751 0.345 0.00 0.00 +0.018 A ATOM 22 C LIG 1 4.587 -2.796 -0.384 0.00 0.00 +0.014 A ATOM 23 C LIG 1 5.060 -4.105 -0.249 0.00 0.00 +0.039 A ATOM 24 C LIG 1 6.127 -4.370 0.601 0.00 0.00 +0.123 A ATOM 25 F LIG 1 6.582 -5.624 0.718 0.00 0.00 -0.205 F ATOM 26 C LIG 1 6.725 -3.350 1.331 0.00 0.00 +0.039 A ATOM 27 C LIG 1 6.250 -2.042 1.206 0.00 0.00 +0.014 A ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 1 28 ATOM 28 C LIG 1 -3.117 1.456 0.552 0.00 0.00 +0.182 C BRANCH 28 29 ATOM 29 C LIG 1 -2.989 0.022 1.074 0.00 0.00 +0.127 A ATOM 30 N LIG 1 -3.653 -0.234 2.246 0.00 0.00 -0.309 N ATOM 31 H LIG 1 -4.117 0.502 2.759 0.00 0.00 +0.170 HD ATOM 32 C LIG 1 -3.667 -1.468 2.830 0.00 0.00 +0.257 A ATOM 33 O LIG 1 -4.252 -1.692 3.881 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -2.926 -2.509 2.102 0.00 0.00 +0.064 A ATOM 35 C LIG 1 -2.903 -3.890 2.670 0.00 0.00 +0.202 C ATOM 36 O LIG 1 -2.376 -4.853 1.742 0.00 0.00 -0.375 OA ATOM 37 C LIG 1 -1.187 -4.385 1.103 0.00 0.00 +0.166 C ATOM 38 C LIG 1 -1.508 -3.184 0.213 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -2.308 -2.154 0.964 0.00 0.00 +0.056 A ATOM 40 N LIG 1 -2.341 -0.892 0.418 0.00 0.00 -0.237 NA ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8