REMARK Name = BDB020365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.218 -2.023 0.013 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.456 -0.974 1.016 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.219 -0.058 1.183 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.064 -0.808 1.232 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.238 -0.117 0.989 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.227 1.111 0.820 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.083 -2.267 1.286 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.959 -2.772 0.127 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -4.888 -4.954 -2.444 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -4.399 -3.521 -2.326 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.303 -2.654 -1.460 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.383 -1.838 -0.741 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.198 -2.496 -0.815 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.096 -3.494 -1.635 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.281 -1.802 -2.240 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -7.623 -2.201 -2.345 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -8.545 -1.423 -3.053 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -8.135 -0.239 -3.672 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -6.798 0.162 -3.581 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -5.877 -0.616 -2.874 0.00 0.00 +0.008 A BRANCH 18 21 ATOM 21 C LIG 1 -9.077 0.559 -4.401 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -9.841 1.202 -4.991 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.397 0.769 2.475 0.00 0.00 +0.235 C ATOM 24 N LIG 1 -0.709 1.964 2.476 0.00 0.00 -0.309 N ATOM 25 H LIG 1 0.051 2.041 1.797 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -2.054 0.379 3.437 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -0.613 2.763 3.673 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -0.086 4.111 3.300 0.00 0.00 +0.007 A ATOM 29 S LIG 1 -1.150 5.455 3.207 0.00 0.00 -0.100 S ATOM 30 C LIG 1 0.117 6.507 2.750 0.00 0.00 +0.045 A ATOM 31 C LIG 1 1.330 5.857 2.679 0.00 0.00 +0.008 A ATOM 32 C LIG 1 1.214 4.473 2.998 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 5 33 ATOM 33 C LIG 1 2.583 -0.889 0.942 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 3.705 0.017 1.296 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 3.547 0.894 0.787 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 3.776 0.330 2.736 0.00 0.00 +0.054 C ATOM 37 C LIG 1 4.719 1.536 2.960 0.00 0.00 +0.019 C ATOM 38 C LIG 1 6.159 1.099 3.208 0.00 0.00 +0.002 C ATOM 39 C LIG 1 6.274 0.242 4.473 0.00 0.00 +0.000 C ATOM 40 C LIG 1 4.989 -0.522 4.802 0.00 0.00 +0.002 C ATOM 41 C LIG 1 4.236 -0.909 3.532 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 2.820 -1.489 -0.460 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 2.864 -0.465 -1.600 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 3.061 -1.146 -2.959 0.00 0.00 +0.017 C BRANCH 44 45 ATOM 45 C LIG 1 3.237 -0.127 -4.088 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 N LIG 1 1.983 0.615 -4.282 0.00 0.00 -0.195 NA ATOM 47 H LIG 1 1.192 0.091 -4.661 0.00 0.00 +0.148 HD BRANCH 46 48 ATOM 48 S LIG 1 2.071 2.162 -4.934 0.00 0.00 +0.027 S ATOM 49 O LIG 1 0.757 2.439 -5.466 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 3.260 2.235 -5.754 0.00 0.00 -0.158 OA ATOM 51 C LIG 1 2.303 3.147 -3.467 0.00 0.00 +0.214 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 15