REMARK Name = BDB004879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.995 1.689 -2.262 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.169 1.429 -1.518 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.355 1.049 -2.150 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.371 0.934 -3.546 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.218 1.178 -4.295 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.962 1.548 -3.655 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.559 0.778 -1.466 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.345 0.522 -2.050 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.751 0.723 -0.098 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -1.894 0.826 0.771 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.157 0.467 0.323 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.385 -0.346 1.439 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -5.687 -0.612 1.874 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -6.763 -0.052 1.184 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -6.540 0.777 0.079 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.240 1.042 -0.351 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 O LIG 1 -5.760 -1.433 2.962 0.00 0.00 -0.490 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.030 -1.668 3.567 0.00 0.00 +0.256 C BRANCH 18 19 ATOM 19 C LIG 1 -7.735 -2.865 2.932 0.00 0.00 +0.196 C BRANCH 19 20 ATOM 20 O LIG 1 -9.000 -3.095 3.542 0.00 0.00 -0.392 OA ATOM 21 H LIG 1 -9.575 -2.340 3.332 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 2.281 2.069 -1.562 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 3.078 0.863 -1.378 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.538 0.155 -0.886 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 7.181 -0.908 0.496 0.00 0.00 +0.063 A ATOM 26 C LIG 1 6.343 0.194 0.225 0.00 0.00 +0.088 A ATOM 27 C LIG 1 5.137 -0.060 -0.458 0.00 0.00 +0.041 A ATOM 28 C LIG 1 4.305 1.052 -0.708 0.00 0.00 +0.130 A ATOM 29 N LIG 1 4.655 2.300 -0.358 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.816 2.438 0.276 0.00 0.00 +0.223 A ATOM 31 C LIG 1 4.812 -1.378 -0.867 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.653 -2.447 -0.593 0.00 0.00 +0.002 A ATOM 33 N LIG 1 6.667 1.454 0.592 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 6.834 -2.212 0.092 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 8.871 0.441 1.669 0.00 0.00 -0.325 N ATOM 36 H LIG 1 8.301 1.263 1.488 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 9.760 0.537 2.137 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 8.487 -0.787 1.220 0.00 0.00 +0.244 C ATOM 39 O LIG 1 9.207 -1.761 1.415 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10