REMARK Name = BDB033661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.044 -0.448 0.955 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.166 -1.716 1.534 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.160 -1.944 2.637 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.555 -2.818 1.047 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.475 -2.679 0.007 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.700 -1.430 -0.583 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.976 -0.329 -0.096 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.705 0.797 1.395 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.507 0.584 1.364 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.079 1.623 0.552 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -4.873 1.376 -0.774 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -3.624 1.459 -1.383 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -3.494 1.167 -2.748 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -4.617 0.813 -3.498 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.871 0.763 -2.891 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -2.203 1.990 -0.477 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -1.053 1.792 -1.338 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -2.469 3.297 0.082 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.076 0.869 0.815 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.000 1.050 -1.532 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.127 1.021 1.873 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.758 1.520 3.412 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.488 0.315 2.519 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.674 -1.235 -1.739 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 4.052 -1.435 -1.129 0.00 0.00 -0.032 A ATOM 26 C LIG 1 4.739 -0.418 -0.369 0.00 0.00 +0.025 A ATOM 27 C LIG 1 5.982 -0.812 0.095 0.00 0.00 +0.074 A ATOM 28 S LIG 1 6.323 -2.422 -0.383 0.00 0.00 -0.092 S ATOM 29 C LIG 1 4.837 -2.571 -1.210 0.00 0.00 +0.050 A BRANCH 27 30 ATOM 30 C LIG 1 6.966 -0.088 0.893 0.00 0.00 +0.250 C ATOM 31 N LIG 1 6.741 1.274 1.004 0.00 0.00 -0.314 N ATOM 32 H LIG 1 6.075 1.704 0.380 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 7.698 2.129 1.659 0.00 0.00 +0.128 C ATOM 34 O LIG 1 7.944 -0.610 1.428 0.00 0.00 -0.270 OA ENDBRANCH 27 30 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 2.329 -2.124 -2.934 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.200 -1.824 -4.117 0.00 0.00 +0.306 C ATOM 37 O LIG 1 3.938 -2.615 -4.681 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 3.071 -0.564 -4.571 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 3.670 -0.527 -5.347 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 9