REMARK Name = BDB011289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.730 0.681 0.169 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.823 -0.334 -0.171 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.382 0.267 -0.391 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.755 -0.131 -0.802 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.394 1.220 -0.860 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.494 2.270 -0.577 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.651 3.478 -0.624 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.250 1.620 -0.267 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.065 1.904 0.090 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.739 1.404 -1.289 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.611 2.348 -0.701 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.268 3.181 0.506 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.912 2.506 -1.223 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.372 1.713 -2.270 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.531 0.752 -2.810 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.089 -0.247 -4.096 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.232 0.595 -2.328 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.473 -1.045 0.174 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.108 -2.209 -0.294 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.792 -3.051 0.587 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.852 -2.736 1.942 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.694 -3.775 3.024 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.237 -1.585 2.425 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.554 -0.742 1.546 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.562 -0.066 1.716 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.143 0.461 0.486 0.00 0.00 +0.040 A ATOM 27 C LIG 1 4.111 0.783 -0.476 0.00 0.00 +0.017 A ATOM 28 C LIG 1 5.476 0.557 -0.233 0.00 0.00 -0.036 A ATOM 29 C LIG 1 5.867 -0.006 0.989 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.913 -0.318 1.959 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 2.452 0.670 3.582 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.657 -0.420 2.683 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.502 0.881 -1.294 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 6.652 -0.193 -2.344 0.00 0.00 +0.309 C ATOM 35 O LIG 1 6.005 -1.218 -2.478 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.640 0.098 -3.218 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 7.632 -0.659 -3.842 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 1.174 -1.747 -0.335 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.671 -2.620 0.812 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.759 -2.311 -1.696 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8