REMARK Name = BDB048683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.600 1.095 -0.814 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.523 2.016 -1.185 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -1.099 3.306 -1.377 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -2.228 3.991 -1.712 0.00 0.00 +0.161 A ATOM 5 C LIG 1 -3.283 3.086 -1.711 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -4.578 3.525 -2.025 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -4.696 4.875 -2.319 0.00 0.00 +0.168 A ATOM 8 O LIG 1 -5.861 5.500 -2.647 0.00 0.00 -0.453 OA ATOM 9 C LIG 1 -5.405 6.855 -2.837 0.00 0.00 +0.466 C ATOM 10 O LIG 1 -3.987 7.016 -2.630 0.00 0.00 -0.452 OA ATOM 11 C LIG 1 -3.622 5.743 -2.309 0.00 0.00 +0.170 A ATOM 12 C LIG 1 -2.331 5.348 -2.005 0.00 0.00 +0.098 A ATOM 13 N LIG 1 -2.816 1.841 -1.377 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 0.819 1.376 -1.020 0.00 0.00 +0.144 C BRANCH 14 17 ATOM 15 C LIG 1 3.435 -0.633 0.897 0.00 0.00 +0.122 A ATOM 16 C LIG 1 2.658 -0.139 -0.150 0.00 0.00 +0.050 A ATOM 17 C LIG 1 1.666 0.819 0.105 0.00 0.00 -0.027 A ATOM 18 C LIG 1 1.474 1.262 1.424 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.239 0.740 2.470 0.00 0.00 +0.004 A ATOM 20 C LIG 1 3.215 -0.217 2.207 0.00 0.00 +0.046 A BRANCH 15 21 ATOM 21 O LIG 1 4.379 -1.595 0.661 0.00 0.00 -0.478 OA BRANCH 21 22 ATOM 22 C LIG 1 5.588 -1.030 0.120 0.00 0.00 +0.281 C BRANCH 22 24 ATOM 23 C LIG 1 7.378 -1.651 -1.602 0.00 0.00 +0.008 C ATOM 24 C LIG 1 6.229 -2.134 -0.731 0.00 0.00 +0.053 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 6.528 -0.611 1.251 0.00 0.00 +0.346 C ATOM 26 O LIG 1 6.539 -1.017 2.402 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 7.426 0.323 0.864 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 7.939 0.501 1.680 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.027 -0.307 -0.803 0.00 0.00 +0.113 C BRANCH 29 30 ATOM 30 C LIG 1 -1.704 -0.658 0.521 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.140 -2.119 0.542 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 O LIG 1 -2.749 -2.381 1.806 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.205 -3.651 2.027 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -3.787 -3.853 3.281 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -4.293 -5.103 3.640 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -4.220 -6.164 2.741 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.643 -5.972 1.487 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -3.136 -4.718 1.129 0.00 0.00 +0.045 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13