REMARK Name = BDB019357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.246 -0.411 -2.945 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.544 0.372 -1.732 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.258 -0.230 -0.712 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.498 -1.443 -0.743 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.609 1.799 -2.049 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.454 1.887 -3.571 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.309 0.624 -3.929 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.748 -1.218 -1.778 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.495 -0.495 -1.119 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.803 -1.517 -2.734 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.884 -2.496 -3.470 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.742 -2.179 -1.372 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.946 -0.052 0.606 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.892 -0.595 1.353 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.861 -1.296 0.722 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.872 -1.474 -0.668 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.923 -0.926 -1.414 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.954 -0.226 -0.783 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.098 -0.765 0.700 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.395 0.396 1.313 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.033 0.672 1.262 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.706 2.123 2.128 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.373 2.261 2.501 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.154 1.316 2.026 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.732 1.862 -4.197 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.593 1.960 -5.157 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.678 0.609 0.528 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -0.654 0.544 1.709 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -0.261 -0.900 2.081 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -1.267 1.215 2.960 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.626 1.324 1.351 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.987 0.057 0.905 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -3.009 -0.955 0.983 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.144 0.644 0.433 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -4.167 1.750 -0.094 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.373 -0.218 0.651 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C LIG 1 -6.644 0.449 0.118 0.00 0.00 +0.012 C BRANCH 37 38 ATOM 38 C LIG 1 -7.943 -0.352 0.320 0.00 0.00 -0.017 C ATOM 39 C LIG 1 -7.924 -1.689 -0.418 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -8.274 -0.564 1.798 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 11