REMARK Name = BDB020354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.556 1.013 0.647 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.293 0.617 0.197 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.687 1.709 0.013 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.827 1.335 -0.950 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.406 0.022 -0.632 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.424 -1.063 -0.560 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.279 -0.720 0.408 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.881 2.205 0.611 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.736 -0.204 -0.856 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.128 -1.498 -0.724 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.464 -1.535 -1.221 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.893 -0.074 -1.182 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -6.723 0.336 -2.388 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -4.628 0.682 -1.169 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.334 -2.442 -0.382 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.189 -2.507 1.013 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.018 -3.328 1.777 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.005 -4.092 1.159 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.165 -4.032 -0.224 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.336 -3.213 -0.990 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -1.270 2.174 1.371 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.905 3.399 1.326 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.681 4.035 0.570 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.204 1.509 2.405 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.453 3.981 2.528 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -3.361 5.096 2.125 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -2.890 6.727 2.342 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -4.359 7.304 1.685 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -5.194 6.279 1.303 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.617 5.002 1.556 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 31 ATOM 31 C LIG 1 2.541 -0.090 1.138 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 3.243 -0.722 -0.097 0.00 0.00 +0.015 C ATOM 33 C LIG 1 3.938 -2.048 0.255 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.555 -2.700 -0.983 0.00 0.00 +0.019 C ATOM 35 C LIG 1 5.543 -1.764 -1.702 0.00 0.00 +0.054 C ATOM 36 C LIG 1 4.867 -0.422 -2.025 0.00 0.00 +0.019 C ATOM 37 C LIG 1 4.247 0.223 -0.783 0.00 0.00 +0.007 C BRANCH 35 38 ATOM 38 N LIG 1 6.024 -2.471 -2.897 0.00 0.00 -0.311 NA ATOM 39 H LIG 1 6.411 -3.374 -2.621 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 7.006 -1.760 -3.724 0.00 0.00 +0.048 C ATOM 41 C LIG 1 8.315 -1.472 -2.985 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.288 -2.628 -4.954 0.00 0.00 +0.023 C ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 N LIG 1 3.510 0.432 2.128 0.00 0.00 -0.303 NA ATOM 44 H LIG 1 4.194 -0.284 2.361 0.00 0.00 +0.123 HD BRANCH 43 46 ATOM 45 C LIG 1 2.359 -0.173 4.256 0.00 0.00 +0.023 C ATOM 46 C LIG 1 2.904 0.945 3.365 0.00 0.00 +0.048 C ATOM 47 C LIG 1 3.987 1.720 4.119 0.00 0.00 +0.023 C ENDBRANCH 43 46 ENDBRANCH 31 43 ENDBRANCH 1 31 TORSDOF 11