REMARK Name = BDB016016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.508 -0.524 -0.436 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.182 -0.444 -0.209 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.645 -1.221 -0.935 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -0.152 -2.112 -1.892 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.222 -2.115 -2.047 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.069 -1.337 -1.346 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.655 1.150 0.934 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.795 0.336 0.178 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.397 0.338 0.369 0.00 0.00 +0.020 A ATOM 10 C LIG 1 1.886 1.197 1.360 0.00 0.00 +0.011 A ATOM 11 C LIG 1 2.725 2.012 2.122 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.103 1.987 1.910 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 9.446 2.425 0.608 0.00 0.00 +0.172 C ATOM 14 N LIG 1 8.204 1.694 0.563 0.00 0.00 -0.274 N ATOM 15 N LIG 1 8.201 0.422 0.126 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.916 0.068 0.208 0.00 0.00 +0.142 A ATOM 17 C LIG 1 6.090 1.106 0.703 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.968 2.150 0.919 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -0.990 -3.003 -2.672 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -0.826 -3.272 -4.016 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -1.822 -4.144 -4.355 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -2.075 -4.714 -5.655 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -2.624 -4.465 -3.325 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.113 -3.776 -2.300 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -2.037 -1.138 -0.699 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.483 -1.005 -1.607 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.487 -0.136 0.292 0.00 0.00 +0.087 C ATOM 28 C LIG 1 -3.962 0.231 -0.011 0.00 0.00 +0.131 C ATOM 29 N LIG 1 -4.497 1.240 0.960 0.00 0.00 -0.180 NA ATOM 30 C LIG 1 -4.954 0.584 2.213 0.00 0.00 +0.109 C ATOM 31 C LIG 1 -3.862 0.664 3.272 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.438 0.346 2.811 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -2.315 -0.716 1.716 0.00 0.00 +0.023 C BRANCH 29 34 ATOM 34 S LIG 1 -5.576 2.359 0.264 0.00 0.00 +0.029 S ATOM 35 O LIG 1 -4.961 2.878 -0.939 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 -6.885 1.744 0.232 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 -5.576 3.671 1.471 0.00 0.00 +0.215 C ENDBRANCH 29 34 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 6