REMARK Name = BDB025187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.357 -0.670 -1.959 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.545 -1.118 -0.902 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.893 -2.364 -0.176 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.150 -2.174 0.692 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.786 -2.915 0.737 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.427 -2.734 0.101 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.222 -1.262 -0.106 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.983 -0.638 0.146 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.183 -1.192 0.598 0.00 0.00 -0.211 NA ATOM 10 C LIG 1 -1.066 -0.206 0.663 0.00 0.00 +0.253 A ATOM 11 N LIG 1 -0.492 0.994 0.291 0.00 0.00 -0.306 N ATOM 12 C LIG 1 0.820 0.721 -0.076 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.856 1.515 -0.576 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.081 0.886 -0.840 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.285 -0.483 -0.617 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.152 0.309 -2.669 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.071 2.336 0.203 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.747 2.584 -1.159 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -2.279 4.018 -1.325 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.076 4.493 -0.105 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.345 4.258 1.216 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.953 2.789 1.372 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.158 4.995 -1.647 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.024 4.803 -1.405 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.595 6.132 -2.232 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.560 6.165 -2.379 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 S LIG 1 -2.746 -0.499 1.163 0.00 0.00 +0.034 S ATOM 28 O LIG 1 -2.804 -0.032 2.535 0.00 0.00 -0.166 OA ATOM 29 O LIG 1 -3.551 0.087 0.108 0.00 0.00 -0.166 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.861 -2.284 1.110 0.00 0.00 +0.210 C BRANCH 30 31 ATOM 31 C LIG 1 -4.261 -2.698 1.483 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.242 -2.863 0.494 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.540 -3.240 0.842 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.871 -3.453 2.179 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.906 -3.286 3.170 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.607 -2.910 2.825 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 38 ATOM 37 C LIG 1 7.277 -1.093 -3.252 0.00 0.00 +0.282 C ATOM 38 O LIG 1 6.431 -1.490 -2.172 0.00 0.00 -0.453 OA ENDBRANCH 1 38 TORSDOF 7