REMARK Name = BDB027714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.219 -1.175 0.157 0.00 0.00 -0.197 N ATOM 2 C LIG 1 1.649 -1.177 -1.091 0.00 0.00 +0.162 A ATOM 3 C LIG 1 0.269 -1.178 -0.911 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.535 -1.156 -2.067 0.00 0.00 +0.014 A ATOM 5 C LIG 1 0.097 -1.132 -3.308 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.481 -1.136 -3.350 0.00 0.00 +0.113 A ATOM 7 C LIG 1 0.018 -1.236 0.494 0.00 0.00 +0.051 A ATOM 8 N LIG 1 2.296 -1.158 -2.275 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 1.252 -1.278 1.147 0.00 0.00 +0.053 A ATOM 10 C LIG 1 1.566 -1.388 2.601 0.00 0.00 +0.066 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.274 -1.282 1.158 0.00 0.00 +0.165 A ATOM 12 N LIG 1 -1.492 -2.291 2.009 0.00 0.00 -0.226 NA ATOM 13 C LIG 1 -2.689 -2.313 2.608 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -3.677 -1.354 2.370 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.903 -1.437 3.072 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -5.102 -2.477 3.961 0.00 0.00 +0.111 A ATOM 17 N LIG 1 -4.181 -3.426 4.196 0.00 0.00 -0.261 NA ATOM 18 C LIG 1 -3.347 -0.352 1.436 0.00 0.00 +0.131 A ATOM 19 C LIG 1 -3.009 -3.309 3.518 0.00 0.00 +0.139 A ATOM 20 N LIG 1 -2.150 -0.322 0.836 0.00 0.00 -0.212 NA BRANCH 18 21 ATOM 21 N LIG 1 -4.294 0.642 1.149 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -5.155 0.189 0.850 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.992 1.820 0.313 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -3.729 1.430 -1.147 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -2.838 2.651 0.892 0.00 0.00 +0.031 C ATOM 26 C LIG 1 -5.262 2.699 0.349 0.00 0.00 +0.031 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 S LIG 1 3.904 -1.275 0.380 0.00 0.00 +0.086 S ATOM 28 O LIG 1 4.175 -0.765 1.713 0.00 0.00 -0.148 OA ATOM 29 O LIG 1 4.258 -2.632 0.008 0.00 0.00 -0.148 OA BRANCH 27 34 ATOM 30 C LIG 1 6.501 2.693 -3.401 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.832 1.709 -2.486 0.00 0.00 -0.050 A ATOM 32 C LIG 1 6.102 0.339 -2.607 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.509 -0.580 -1.740 0.00 0.00 +0.029 A ATOM 34 C LIG 1 4.641 -0.123 -0.746 0.00 0.00 +0.111 A ATOM 35 C LIG 1 4.384 1.242 -0.594 0.00 0.00 +0.029 A ATOM 36 C LIG 1 4.982 2.155 -1.464 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 5