REMARK Name = BDB044167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 0.103 1.388 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 3.034 0.753 0.567 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.137 1.198 1.477 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.760 0.366 0.210 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.402 0.237 -0.961 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.037 1.169 -0.432 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 4.532 -0.049 -1.247 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.757 0.237 -2.747 0.00 0.00 -0.015 C ATOM 9 C LIG 1 3.439 0.400 -3.506 0.00 0.00 +0.007 C ATOM 10 C LIG 1 5.570 -0.899 -3.376 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 5.185 1.891 0.312 0.00 0.00 +0.243 C BRANCH 11 12 ATOM 12 C LIG 1 6.120 2.624 -0.642 0.00 0.00 +0.338 C ATOM 13 O LIG 1 5.972 3.802 -0.947 0.00 0.00 -0.248 OA BRANCH 12 15 ATOM 14 C LIG 1 8.048 2.449 -1.957 0.00 0.00 +0.280 C ATOM 15 O LIG 1 7.120 1.812 -1.076 0.00 0.00 -0.466 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 4.593 2.847 1.221 0.00 0.00 -0.379 OA ATOM 17 H LIG 1 4.483 3.676 0.710 0.00 0.00 +0.211 HD ENDBRANCH 11 16 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 -0.538 -0.056 0.821 0.00 0.00 -0.303 N ATOM 19 H LIG 1 -0.572 -0.133 -0.191 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -1.662 -0.279 1.575 0.00 0.00 +0.217 C ATOM 21 O LIG 1 -1.627 -0.353 2.801 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 -2.943 -0.513 0.780 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 -3.311 0.689 -0.109 0.00 0.00 +0.049 C BRANCH 23 24 ATOM 24 C LIG 1 -3.594 1.961 0.671 0.00 0.00 -0.039 A ATOM 25 C LIG 1 -4.838 2.203 1.322 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -5.006 3.415 2.041 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -6.220 3.685 2.695 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -7.277 2.778 2.652 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -7.132 1.589 1.951 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.959 4.346 2.100 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.749 4.103 1.458 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.931 1.307 1.296 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -2.568 2.921 0.750 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 -2.760 -1.793 -0.056 0.00 0.00 +0.109 C BRANCH 34 35 ATOM 35 C LIG 1 -4.063 -2.486 -0.411 0.00 0.00 +0.216 C ATOM 36 N LIG 1 -3.958 -3.684 -1.115 0.00 0.00 -0.308 N ATOM 37 C LIG 1 -2.703 -4.389 -1.354 0.00 0.00 +0.131 C ATOM 38 C LIG 1 -5.170 -4.441 -1.380 0.00 0.00 +0.131 C ATOM 39 O LIG 1 -5.149 -1.998 -0.100 0.00 0.00 -0.276 OA ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 1.284 -1.078 2.251 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 0.912 -2.424 1.719 0.00 0.00 +0.038 A ATOM 42 N LIG 1 0.015 -3.241 2.365 0.00 0.00 -0.348 N ATOM 43 H LIG 1 -0.488 -3.020 3.215 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 -0.116 -4.378 1.622 0.00 0.00 +0.196 A ATOM 45 N LIG 1 0.623 -4.333 0.537 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 1.277 -3.127 0.592 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 16