REMARK Name = BDB011380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.721 -0.029 0.743 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.814 0.667 -0.071 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.438 0.265 0.293 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.847 0.541 -0.091 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.561 -0.262 0.959 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -1.666 -0.979 1.788 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.865 -1.730 2.725 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.352 -0.609 1.337 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.992 -0.831 1.620 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.950 -0.237 1.152 0.00 0.00 +0.078 A ATOM 11 C LIG 1 -4.841 -1.005 1.972 0.00 0.00 +0.081 A ATOM 12 C LIG 1 -4.588 -2.147 2.886 0.00 0.00 +0.069 C ATOM 13 N LIG 1 -6.115 -0.606 1.830 0.00 0.00 -0.175 NA ATOM 14 N LIG 1 -6.056 0.379 0.930 0.00 0.00 -0.272 N ATOM 15 C LIG 1 -7.272 1.039 0.523 0.00 0.00 +0.172 C ATOM 16 C LIG 1 -4.794 0.641 0.498 0.00 0.00 +0.131 A ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 -2.198 0.082 -1.499 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -2.711 1.001 -2.432 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.043 0.595 -3.728 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.870 -0.735 -4.104 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -3.280 -1.231 -5.699 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -2.368 -1.662 -3.196 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.035 -1.257 -1.901 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 25 ATOM 24 C LIG 1 3.864 1.197 1.199 0.00 0.00 +0.129 A ATOM 25 C LIG 1 3.178 0.093 0.664 0.00 0.00 +0.042 A ATOM 26 C LIG 1 3.911 -0.930 0.053 0.00 0.00 +0.040 A ATOM 27 C LIG 1 5.305 -0.833 -0.028 0.00 0.00 +0.089 A ATOM 28 C LIG 1 5.979 0.284 0.471 0.00 0.00 +0.030 A ATOM 29 C LIG 1 5.253 1.304 1.084 0.00 0.00 +0.048 A BRANCH 27 30 ATOM 30 S LIG 1 6.214 -2.129 -0.834 0.00 0.00 -0.006 S ATOM 31 O LIG 1 7.548 -1.627 -1.104 0.00 0.00 -0.170 OA ATOM 32 O LIG 1 5.380 -2.638 -1.906 0.00 0.00 -0.170 OA ATOM 33 C LIG 1 6.342 -3.379 0.418 0.00 0.00 +0.200 C ENDBRANCH 27 30 BRANCH 24 35 ATOM 34 C LIG 1 3.127 2.091 3.181 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.175 2.243 1.762 0.00 0.00 -0.494 OA ENDBRANCH 24 35 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 1.194 1.634 -1.102 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.389 2.932 -1.050 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.200 1.012 -2.496 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6