REMARK Name = BDB018028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.619 -0.542 0.277 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.459 -2.003 0.208 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.546 -2.739 1.542 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.593 -3.665 1.493 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.918 -4.496 2.546 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.144 -4.391 3.699 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.080 -3.479 3.775 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.495 -5.396 5.053 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.236 -3.610 0.270 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.043 -4.152 -0.003 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.774 -2.647 2.691 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.685 -2.641 -0.559 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -3.144 -2.345 -1.651 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.092 -2.212 -0.492 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.717 -0.935 -0.137 0.00 0.00 +0.102 C ATOM 16 C LIG 1 1.850 -1.217 0.850 0.00 0.00 +0.221 C ATOM 17 O LIG 1 2.427 -2.302 0.876 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.251 -0.155 1.644 0.00 0.00 -0.297 N ATOM 19 C LIG 1 1.562 1.121 1.585 0.00 0.00 +0.109 C ATOM 20 C LIG 1 0.066 0.876 1.581 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -0.315 0.114 0.312 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.140 -2.460 -1.998 0.00 0.00 -0.004 A ATOM 23 C LIG 1 0.086 -3.755 -2.490 0.00 0.00 +0.145 A ATOM 24 F LIG 1 0.335 -4.750 -1.622 0.00 0.00 -0.204 F ATOM 25 C LIG 1 0.041 -4.029 -3.858 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 0.326 -5.624 -4.443 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.240 -3.010 -4.764 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.486 -1.720 -4.295 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.441 -1.448 -2.924 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 1 30 ATOM 30 C LIG 1 -2.738 -0.006 1.038 0.00 0.00 +0.121 C BRANCH 30 33 ATOM 31 C LIG 1 -3.797 2.908 -1.212 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -3.398 1.640 -0.776 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.154 1.377 0.583 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -3.347 2.407 1.511 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -3.742 3.675 1.083 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -3.960 3.926 -0.275 0.00 0.00 +0.045 A BRANCH 31 37 ATOM 37 O LIG 1 -3.972 3.012 -2.563 0.00 0.00 -0.492 OA BRANCH 37 39 ATOM 38 C LIG 1 -3.471 5.213 -3.444 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -4.550 4.203 -3.093 0.00 0.00 +0.225 C ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 18 40 ATOM 40 C LIG 1 3.508 -0.237 2.382 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 C LIG 1 4.632 0.476 1.664 0.00 0.00 -0.030 A ATOM 42 C LIG 1 5.204 -0.092 0.514 0.00 0.00 +0.006 A ATOM 43 C LIG 1 6.222 0.571 -0.173 0.00 0.00 +0.015 A ATOM 44 C LIG 1 6.685 1.803 0.294 0.00 0.00 +0.059 A ATOM 45 C LIG 1 6.113 2.389 1.429 0.00 0.00 +0.015 A ATOM 46 C LIG 1 5.091 1.724 2.112 0.00 0.00 +0.006 A BRANCH 44 47 ATOM 47 C LIG 1 7.762 2.486 -0.455 0.00 0.00 +0.337 C ATOM 48 O LIG 1 7.790 2.561 -1.669 0.00 0.00 -0.245 OA BRANCH 47 49 ATOM 49 O LIG 1 8.723 2.982 0.354 0.00 0.00 -0.477 OA ATOM 50 H LIG 1 8.655 2.690 1.283 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 9