REMARK Name = BDB040971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.618 -1.120 0.666 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.221 -0.060 -0.025 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.534 0.826 -0.829 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.525 1.509 -1.561 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.750 1.105 -1.212 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.346 2.508 -2.644 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.047 0.870 -0.896 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.509 0.223 0.398 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.561 0.304 -0.124 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.211 -1.110 0.733 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.445 -2.088 1.109 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.639 0.108 0.784 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -5.957 0.262 0.329 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -7.027 0.103 1.212 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.788 -0.188 2.554 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.480 -0.310 3.019 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.404 -0.154 2.141 0.00 0.00 +0.028 A ENDBRANCH 9 12 BRANCH 7 18 ATOM 18 C LIG 1 0.489 0.248 -2.168 0.00 0.00 -0.011 A ATOM 19 C LIG 1 1.458 0.826 -2.975 0.00 0.00 +0.071 A ATOM 20 S LIG 1 1.798 -0.210 -4.290 0.00 0.00 +0.003 S ATOM 21 N LIG 1 0.725 -1.393 -3.853 0.00 0.00 -0.218 NA ATOM 22 C LIG 1 0.114 -1.015 -2.735 0.00 0.00 +0.124 A ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 N LIG 1 1.955 -0.023 0.384 0.00 0.00 -0.299 N ATOM 24 H LIG 1 2.245 -0.956 0.665 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.865 1.003 0.329 0.00 0.00 +0.245 C ATOM 26 O LIG 1 2.532 2.179 0.241 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 4.302 0.626 0.395 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.217 1.573 0.876 0.00 0.00 +0.025 A ATOM 29 C LIG 1 6.588 1.274 0.947 0.00 0.00 +0.056 A ATOM 30 C LIG 1 7.027 0.008 0.531 0.00 0.00 +0.012 A ATOM 31 C LIG 1 6.121 -0.931 0.036 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.761 -0.624 -0.038 0.00 0.00 +0.013 A BRANCH 29 33 ATOM 33 C LIG 1 7.560 2.291 1.494 0.00 0.00 +0.417 C ATOM 34 F LIG 1 7.574 2.310 2.855 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.273 3.563 1.103 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.847 2.066 1.109 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 27 ENDBRANCH 8 23 BRANCH 1 38 ATOM 37 C LIG 1 -2.226 -3.347 -0.250 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -2.287 -2.398 0.941 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6