REMARK Name = BDB025552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.775 1.075 -0.042 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -0.962 -0.033 -0.201 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.292 -0.118 0.540 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.836 -1.530 0.278 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.367 -2.312 -0.231 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.221 -1.260 -0.938 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.431 1.976 0.728 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.312 0.903 0.002 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.200 1.358 0.952 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.073 1.099 1.921 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.380 1.211 -1.188 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.274 2.266 0.628 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.581 1.521 0.539 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.931 0.854 -0.642 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.130 0.143 -0.729 0.00 0.00 +0.009 A ATOM 16 C LIG 1 7.000 0.080 0.367 0.00 0.00 -0.010 A ATOM 17 C LIG 1 6.644 0.737 1.552 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.444 1.449 1.640 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 8.252 -0.673 0.291 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.703 -1.746 1.048 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.975 -2.436 2.147 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.970 -2.207 0.718 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 10.455 -1.492 -0.272 0.00 0.00 +0.156 A ATOM 24 S LIG 1 9.451 -0.241 -0.865 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.090 -2.862 0.868 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.519 -3.515 1.308 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.065 1.149 -0.875 0.00 0.00 +0.200 C BRANCH 27 31 ATOM 28 C LIG 1 -5.777 -0.871 0.310 0.00 0.00 +0.101 A ATOM 29 N LIG 1 -5.428 -0.170 1.426 0.00 0.00 -0.133 NA ATOM 30 N LIG 1 -4.413 0.622 1.105 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -4.138 0.428 -0.199 0.00 0.00 -0.239 N ATOM 32 C LIG 1 -4.973 -0.510 -0.742 0.00 0.00 +0.136 A BRANCH 28 33 ATOM 33 C LIG 1 -6.931 -1.938 0.248 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -6.476 -3.390 0.310 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -7.133 -2.773 1.504 0.00 0.00 +0.028 C BRANCH 33 37 ATOM 36 C LIG 1 -9.111 -1.468 -1.180 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -8.123 -1.684 -0.533 0.00 0.00 -0.092 C ENDBRANCH 33 37 ENDBRANCH 28 33 ENDBRANCH 27 31 BRANCH 27 38 ATOM 38 C LIG 1 -3.467 2.595 -1.348 0.00 0.00 -0.007 C ATOM 39 C LIG 1 -3.934 3.522 -0.210 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -2.272 3.258 -2.070 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -4.621 2.503 -2.376 0.00 0.00 +0.013 C ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 10