REMARK Name = BDB002852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.484 2.500 -0.201 0.00 0.00 -0.301 N ATOM 2 C LIG 1 0.594 1.620 -0.068 0.00 0.00 +0.106 A ATOM 3 C LIG 1 1.836 1.700 -0.596 0.00 0.00 +0.144 C ATOM 4 S LIG 1 0.141 0.271 0.971 0.00 0.00 -0.065 S ATOM 5 C LIG 1 -1.445 0.880 1.209 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -2.439 0.312 1.905 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -1.642 2.171 0.512 0.00 0.00 +0.266 A ATOM 8 O LIG 1 -2.678 2.818 0.562 0.00 0.00 -0.266 OA ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -2.359 -0.987 2.583 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -2.394 -2.205 1.883 0.00 0.00 +0.128 A ATOM 11 C LIG 1 -2.242 -3.417 2.560 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -2.108 -3.426 3.948 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -2.110 -2.225 4.656 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.230 -1.010 3.977 0.00 0.00 +0.011 A BRANCH 10 15 ATOM 15 O LIG 1 -2.496 -2.253 0.515 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.859 -2.117 0.072 0.00 0.00 +0.167 C ATOM 17 C LIG 1 -4.432 -3.500 -0.227 0.00 0.00 +0.051 C ATOM 18 C LIG 1 -3.839 -1.272 -1.198 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 19 C LIG 1 2.869 0.647 -0.338 0.00 0.00 +0.261 C ATOM 20 N LIG 1 2.569 -0.577 -0.908 0.00 0.00 -0.281 N ATOM 21 H LIG 1 1.667 -0.674 -1.361 0.00 0.00 +0.155 HD ATOM 22 O LIG 1 3.878 0.946 0.288 0.00 0.00 -0.269 OA BRANCH 20 23 ATOM 23 C LIG 1 3.351 -1.751 -0.870 0.00 0.00 +0.034 A ATOM 24 C LIG 1 2.807 -2.899 -1.462 0.00 0.00 +0.024 A ATOM 25 C LIG 1 3.515 -4.106 -1.467 0.00 0.00 +0.017 A ATOM 26 C LIG 1 4.783 -4.178 -0.883 0.00 0.00 +0.059 A ATOM 27 C LIG 1 5.332 -3.035 -0.294 0.00 0.00 +0.017 A ATOM 28 C LIG 1 4.618 -1.829 -0.288 0.00 0.00 +0.024 A BRANCH 26 29 ATOM 29 C LIG 1 5.499 -5.476 -0.910 0.00 0.00 +0.337 C ATOM 30 O LIG 1 5.074 -6.512 -1.388 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 O LIG 1 6.715 -5.415 -0.339 0.00 0.00 -0.477 OA ATOM 32 H LIG 1 7.063 -6.327 -0.427 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 3 19 BRANCH 3 33 ATOM 33 C LIG 1 2.336 2.782 -1.366 0.00 0.00 +0.107 C ATOM 34 N LIG 1 2.722 3.666 -2.013 0.00 0.00 -0.191 NA ENDBRANCH 3 33 BRANCH 1 35 ATOM 35 C LIG 1 -0.510 3.738 -0.975 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -0.001 4.936 -0.170 0.00 0.00 +0.050 C BRANCH 36 37 ATOM 37 C LIG 1 0.155 6.178 -1.040 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 -1.018 7.674 -2.430 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -1.105 6.511 -1.616 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12