REMARK Name = BDB010598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.461 0.149 -0.862 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.744 1.492 -0.728 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.113 1.517 -0.484 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.822 2.632 -0.254 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 2.078 3.736 -0.277 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.749 3.831 -0.516 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.659 0.272 -0.527 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 0.053 2.697 -0.763 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.657 -0.538 -0.761 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.710 -1.886 -0.926 0.00 0.00 -0.293 N ATOM 11 C LIG 1 2.219 -2.697 0.215 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.680 -3.110 0.001 0.00 0.00 +0.139 C ATOM 13 C LIG 1 4.051 -3.747 1.333 0.00 0.00 +0.033 C ATOM 14 C LIG 1 3.215 -3.004 2.382 0.00 0.00 +0.004 C ATOM 15 O LIG 1 3.836 -4.016 -1.092 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 2.901 -3.739 -2.154 0.00 0.00 +0.179 C ATOM 17 C LIG 1 2.249 -2.092 1.612 0.00 0.00 +0.025 C ATOM 18 C LIG 1 2.411 -2.276 -2.194 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 2.765 5.023 -0.024 0.00 0.00 +0.220 A ATOM 20 N LIG 1 2.054 6.163 -0.059 0.00 0.00 -0.269 N ATOM 21 H LIG 1 1.071 6.265 -0.245 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 2.907 7.163 0.198 0.00 0.00 +0.440 A ATOM 23 O LIG 1 2.625 8.348 0.249 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 4.156 6.628 0.395 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 4.018 5.210 0.238 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.355 2.877 -1.065 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -1.856 2.738 -2.367 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -3.212 2.942 -2.612 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -3.846 2.754 -4.195 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -4.032 3.292 -1.552 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -3.586 3.454 -0.284 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -2.262 3.256 -0.076 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 -0.821 -0.489 -1.107 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -4.578 -1.591 2.809 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.176 -1.313 1.361 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.486 -2.546 0.753 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.565 -2.156 -0.395 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.401 -1.268 0.092 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.820 -0.357 1.263 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.313 -0.043 1.248 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5