REMARK Name = BDB051735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.026 -0.570 -1.431 0.00 0.00 -0.311 N ATOM 2 H LIG 1 1.402 -0.998 -0.592 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 12 ATOM 3 C LIG 1 5.396 -1.851 -0.346 0.00 0.00 +0.173 C ATOM 4 N LIG 1 6.122 -0.721 -0.875 0.00 0.00 -0.264 N ATOM 5 C LIG 1 5.632 0.313 -1.616 0.00 0.00 +0.091 A ATOM 6 C LIG 1 4.285 0.589 -2.075 0.00 0.00 +0.097 A ATOM 7 C LIG 1 4.129 1.607 -3.003 0.00 0.00 -0.001 A ATOM 8 C LIG 1 5.314 2.331 -3.599 0.00 0.00 +0.043 C ATOM 9 C LIG 1 6.563 2.385 -2.681 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.833 1.823 -3.390 0.00 0.00 +0.120 A ATOM 11 N LIG 1 1.790 1.130 -2.893 0.00 0.00 -0.223 NA ATOM 12 C LIG 1 2.055 0.173 -1.989 0.00 0.00 +0.216 A ATOM 13 N LIG 1 3.281 -0.132 -1.552 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 6.712 1.125 -1.899 0.00 0.00 +0.012 A ATOM 15 C LIG 1 7.827 0.514 -1.276 0.00 0.00 +0.151 A ATOM 16 N LIG 1 7.457 -0.631 -0.657 0.00 0.00 -0.166 NA BRANCH 15 17 ATOM 17 C LIG 1 9.218 0.990 -1.251 0.00 0.00 +0.262 C ATOM 18 O LIG 1 9.602 2.027 -1.781 0.00 0.00 -0.269 OA ATOM 19 N LIG 1 10.075 0.172 -0.570 0.00 0.00 -0.324 N ATOM 20 H LIG 1 9.695 -0.658 -0.127 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 11.044 0.427 -0.471 0.00 0.00 +0.145 HD ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 1 22 ATOM 22 C LIG 1 -0.262 0.099 -1.282 0.00 0.00 +0.076 C ATOM 23 C LIG 1 -0.224 1.131 -0.143 0.00 0.00 +0.041 C ATOM 24 C LIG 1 -1.614 1.716 0.086 0.00 0.00 +0.109 C ATOM 25 N LIG 1 -2.574 0.645 0.347 0.00 0.00 -0.301 N ATOM 26 C LIG 1 -2.969 0.419 1.664 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -2.528 1.104 2.588 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -2.688 -0.323 -0.745 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -1.331 -0.973 -1.003 0.00 0.00 +0.041 C BRANCH 26 30 ATOM 30 C LIG 1 -3.990 -0.694 1.930 0.00 0.00 +0.078 C ATOM 31 C LIG 1 -4.153 -0.960 3.439 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -5.487 -1.630 3.744 0.00 0.00 +0.110 C ATOM 33 N LIG 1 -6.600 -0.738 3.359 0.00 0.00 -0.181 NA ATOM 34 C LIG 1 -6.342 0.217 2.262 0.00 0.00 +0.110 C ATOM 35 C LIG 1 -5.342 -0.365 1.269 0.00 0.00 +0.030 C BRANCH 33 36 ATOM 36 S LIG 1 -8.178 -1.263 3.637 0.00 0.00 +0.029 S ATOM 37 O LIG 1 -8.187 -2.046 4.854 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 -9.064 -0.133 3.457 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 -8.445 -2.379 2.275 0.00 0.00 +0.215 C ENDBRANCH 33 36 ENDBRANCH 26 30 ENDBRANCH 1 22 TORSDOF 5