REMARK Name = BDB040966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.333 0.619 -1.379 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.871 0.129 -0.181 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.563 -1.087 0.400 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.172 -1.048 1.679 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.804 0.113 1.879 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.195 -2.067 2.759 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.784 -2.124 -0.330 0.00 0.00 +0.084 C ATOM 8 C LIG 1 0.064 -1.515 -1.470 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.827 0.705 0.655 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.476 -0.215 -2.110 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.034 0.118 -3.219 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.909 1.583 0.358 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -4.446 1.660 -0.935 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -5.534 2.497 -1.192 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.103 3.243 -0.160 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.595 3.144 1.135 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.509 2.308 1.398 0.00 0.00 +0.028 A ENDBRANCH 9 12 BRANCH 7 18 ATOM 18 C LIG 1 -0.040 -3.151 0.508 0.00 0.00 -0.031 A ATOM 19 C LIG 1 0.806 -2.888 1.573 0.00 0.00 +0.049 A ATOM 20 S LIG 1 1.488 -4.297 2.258 0.00 0.00 -0.105 S ATOM 21 C LIG 1 0.661 -5.298 1.151 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -0.113 -4.570 0.275 0.00 0.00 +0.012 A ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 N LIG 1 1.509 -1.327 -1.253 0.00 0.00 -0.299 N ATOM 24 H LIG 1 2.094 -1.507 -2.060 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.014 -0.463 -0.309 0.00 0.00 +0.245 C ATOM 26 O LIG 1 1.325 0.164 0.484 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.489 -0.274 -0.316 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.008 0.954 0.113 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.393 1.180 0.125 0.00 0.00 +0.056 A ATOM 30 C LIG 1 6.251 0.143 -0.275 0.00 0.00 +0.012 A ATOM 31 C LIG 1 5.737 -1.088 -0.687 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.358 -1.300 -0.706 0.00 0.00 +0.013 A BRANCH 29 33 ATOM 33 C LIG 1 5.948 2.499 0.603 0.00 0.00 +0.417 C ATOM 34 F LIG 1 6.123 2.531 1.952 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.164 2.793 0.061 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.145 3.557 0.301 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 27 ENDBRANCH 8 23 BRANCH 1 38 ATOM 37 C LIG 1 -0.049 2.742 -1.340 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.329 2.033 -1.771 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6