REMARK Name = BDB023486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.881 -0.296 1.404 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.323 1.039 0.988 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.548 1.585 -0.009 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.648 2.679 -0.531 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.559 0.576 -0.385 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.399 0.649 -1.385 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.215 -0.470 -1.612 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.990 -1.633 -0.827 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.010 -1.681 0.174 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.756 -0.549 0.409 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.035 -1.306 1.310 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.500 -1.766 0.060 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.584 -2.646 -0.030 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.227 -3.072 1.127 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.571 -4.139 1.015 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.798 -2.627 2.373 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.716 -1.746 2.462 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -0.532 -1.108 3.262 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -1.394 -0.111 2.739 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.309 -0.493 -2.684 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.339 0.732 -3.613 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 1.982 -1.611 -3.542 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 1.038 -1.532 -3.761 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.749 -0.765 -2.118 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.490 0.368 -1.508 0.00 0.00 -0.299 NA ATOM 26 C LIG 1 5.918 0.007 -1.396 0.00 0.00 +0.086 C ATOM 27 C LIG 1 6.750 1.160 -0.832 0.00 0.00 +0.034 C ATOM 28 C LIG 1 6.232 1.638 0.525 0.00 0.00 +0.053 C ATOM 29 C LIG 1 4.728 1.896 0.437 0.00 0.00 +0.034 C ATOM 30 C LIG 1 3.964 0.720 -0.178 0.00 0.00 +0.086 C BRANCH 28 31 ATOM 31 N LIG 1 6.534 0.659 1.577 0.00 0.00 -0.327 NA ATOM 32 H LIG 1 7.545 0.540 1.647 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 6.232 1.028 2.478 0.00 0.00 +0.118 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 34 ATOM 34 C LIG 1 -3.367 1.783 1.675 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -4.757 1.504 1.141 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -5.653 0.946 1.996 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -6.881 0.649 1.503 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -7.268 0.896 0.197 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -8.841 0.483 -0.352 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -6.352 1.488 -0.661 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -5.079 1.799 -0.185 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 9