REMARK Name = BDB004625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.645 1.457 1.405 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.461 2.209 0.839 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -0.506 1.529 0.074 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.602 2.207 -0.459 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.730 3.578 -0.222 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -0.779 4.267 0.531 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.315 3.585 1.059 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 O LIG 1 -2.604 1.671 -1.215 0.00 0.00 -0.491 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.579 0.274 -1.522 0.00 0.00 +0.244 C BRANCH 9 10 ATOM 10 C LIG 1 -3.194 -0.588 -0.398 0.00 0.00 +0.125 C BRANCH 10 11 ATOM 11 N LIG 1 -4.615 -0.308 -0.108 0.00 0.00 -0.295 NA BRANCH 11 12 ATOM 12 C LIG 1 -4.992 -0.753 1.253 0.00 0.00 +0.112 C BRANCH 12 13 ATOM 13 C LIG 1 -4.581 -2.167 1.720 0.00 0.00 +0.171 C BRANCH 13 14 ATOM 14 O LIG 1 -5.140 -3.196 0.917 0.00 0.00 -0.394 OA ATOM 15 H LIG 1 -4.940 -4.042 1.352 0.00 0.00 +0.209 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.519 -0.837 -1.152 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 -6.927 -0.209 -1.131 0.00 0.00 +0.171 C BRANCH 17 18 ATOM 18 O LIG 1 -7.814 -0.911 -0.266 0.00 0.00 -0.394 OA ATOM 19 H LIG 1 -8.645 -0.408 -0.250 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 2.469 0.982 0.299 0.00 0.00 -0.324 N ATOM 21 H LIG 1 2.723 1.753 -0.313 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 6.547 -1.363 -0.866 0.00 0.00 +0.063 A ATOM 23 C LIG 1 5.658 -0.881 0.118 0.00 0.00 +0.088 A ATOM 24 C LIG 1 4.505 -0.203 -0.323 0.00 0.00 +0.041 A ATOM 25 C LIG 1 3.636 0.284 0.676 0.00 0.00 +0.130 A ATOM 26 N LIG 1 3.863 0.082 1.983 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 4.975 -0.577 2.300 0.00 0.00 +0.223 A ATOM 28 C LIG 1 4.256 -0.046 -1.710 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.142 -0.532 -2.662 0.00 0.00 +0.002 A ATOM 30 N LIG 1 5.882 -1.054 1.441 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 6.288 -1.185 -2.239 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 8.136 -2.288 0.769 0.00 0.00 -0.325 N ATOM 33 H LIG 1 7.518 -1.969 1.511 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.978 -2.795 0.997 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 7.814 -2.092 -0.540 0.00 0.00 +0.244 C ATOM 36 O LIG 1 8.559 -2.509 -1.421 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 14