REMARK Name = BDB061951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.391 0.277 -1.916 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.789 -0.538 -3.041 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.279 -1.817 -2.843 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.487 -2.872 -3.740 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -1.245 -2.608 -4.883 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.772 -1.341 -5.115 0.00 0.00 +0.001 A ATOM 7 N LIG 1 0.414 -1.787 -1.660 0.00 0.00 -0.354 N ATOM 8 H LIG 1 0.895 -2.581 -1.265 0.00 0.00 +0.166 HD ATOM 9 C LIG 1 -1.553 -0.300 -4.204 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.380 -0.537 -1.095 0.00 0.00 +0.053 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 1.113 -0.212 0.244 0.00 0.00 +0.018 A ATOM 12 C LIG 1 1.844 -1.146 0.952 0.00 0.00 +0.121 A ATOM 13 N LIG 1 2.317 -0.524 2.078 0.00 0.00 -0.225 N ATOM 14 C LIG 1 1.963 0.797 2.083 0.00 0.00 +0.112 A ATOM 15 C LIG 1 1.193 1.011 0.957 0.00 0.00 +0.031 A BRANCH 13 16 ATOM 16 S LIG 1 3.409 -1.232 3.173 0.00 0.00 +0.084 S ATOM 17 O LIG 1 3.130 -2.656 3.133 0.00 0.00 -0.148 OA ATOM 18 O LIG 1 3.315 -0.456 4.394 0.00 0.00 -0.148 OA BRANCH 16 19 ATOM 19 C LIG 1 4.986 -0.932 2.425 0.00 0.00 +0.111 A ATOM 20 C LIG 1 5.603 -1.940 1.677 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.844 -1.695 1.091 0.00 0.00 +0.002 A ATOM 22 C LIG 1 7.465 -0.456 1.258 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.850 0.542 2.017 0.00 0.00 +0.002 A ATOM 24 C LIG 1 5.609 0.307 2.607 0.00 0.00 +0.029 A ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 10 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.757 1.723 -1.762 0.00 0.00 +0.073 C BRANCH 25 30 ATOM 26 C LIG 1 -4.041 1.136 0.199 0.00 0.00 +0.165 A ATOM 27 C LIG 1 -3.990 2.212 1.097 0.00 0.00 +0.203 A ATOM 28 C LIG 1 -2.925 3.116 1.018 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -1.887 2.948 0.112 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -1.884 1.849 -0.756 0.00 0.00 -0.036 A ATOM 31 C LIG 1 -2.990 0.973 -0.720 0.00 0.00 +0.053 A BRANCH 26 33 ATOM 32 C LIG 1 -5.165 -0.813 -0.613 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.143 0.323 0.243 0.00 0.00 -0.491 OA ENDBRANCH 26 33 BRANCH 27 34 ATOM 34 O LIG 1 -4.927 2.530 2.053 0.00 0.00 -0.489 OA ATOM 35 C LIG 1 -5.496 1.420 2.741 0.00 0.00 +0.277 C ENDBRANCH 27 34 BRANCH 28 36 ATOM 36 O LIG 1 -2.881 4.202 1.852 0.00 0.00 -0.503 OA ATOM 37 H LIG 1 -3.709 4.151 2.368 0.00 0.00 +0.292 HD ENDBRANCH 28 36 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 8