REMARK Name = BDB019354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.249 -0.763 0.774 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.585 -0.286 1.110 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.081 0.871 0.547 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.468 1.430 -0.366 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.176 -1.079 2.180 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.166 -2.202 2.456 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.272 -2.221 1.213 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -2.123 -0.037 1.118 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -2.745 0.556 1.657 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.829 0.021 1.556 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.582 0.625 2.602 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.553 -0.427 -0.205 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -6.871 -0.363 -0.450 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -6.115 0.716 -0.924 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -4.719 0.694 -0.851 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.053 -0.413 -0.309 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.809 -1.489 0.174 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -6.204 -1.466 0.100 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -8.743 -0.098 -3.072 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -9.160 -0.208 -1.648 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.330 -0.335 -0.541 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -9.287 -0.440 0.884 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -10.701 -0.306 -0.070 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -10.518 -0.190 -1.365 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 1.781 -3.468 2.641 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 2.369 -3.643 1.887 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 3.490 1.327 0.996 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 4.520 0.608 0.235 0.00 0.00 -0.281 N ATOM 29 C LIG 1 5.779 0.332 0.737 0.00 0.00 +0.248 C ATOM 30 O LIG 1 6.209 0.548 1.852 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 6.535 -0.298 -0.351 0.00 0.00 +0.042 A ATOM 32 C LIG 1 5.708 -0.369 -1.473 0.00 0.00 -0.017 A ATOM 33 C LIG 1 6.176 -0.923 -2.652 0.00 0.00 +0.021 A ATOM 34 C LIG 1 7.492 -1.400 -2.672 0.00 0.00 +0.018 A ATOM 35 C LIG 1 8.319 -1.323 -1.536 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 8.175 -2.167 -4.262 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 7.837 -0.762 -0.351 0.00 0.00 +0.014 A ATOM 38 C LIG 1 4.368 0.210 -1.160 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.711 2.864 0.998 0.00 0.00 +0.012 C ATOM 40 C LIG 1 2.664 3.571 1.866 0.00 0.00 +0.009 C ATOM 41 C LIG 1 3.784 3.525 -0.380 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8