REMARK Name = BDB022611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.916 0.015 0.935 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.355 -0.811 1.147 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.162 -0.263 0.414 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.596 -1.593 0.441 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.813 -1.947 -0.059 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.909 -3.313 0.121 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.673 -3.667 0.730 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.623 -0.997 -0.589 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.181 0.234 -0.600 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.857 -2.622 0.916 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.953 0.631 -0.107 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.056 -4.203 -0.247 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.683 -4.854 0.987 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.641 -5.270 -1.263 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.931 1.252 -1.113 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.575 2.161 -0.844 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.368 1.160 -1.317 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -6.808 2.257 -2.290 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -8.329 2.267 -2.437 0.00 0.00 +0.086 C ATOM 20 N LIG 1 -9.051 2.374 -1.164 0.00 0.00 -0.305 NA ATOM 21 C LIG 1 -8.990 3.719 -0.598 0.00 0.00 +0.104 C ATOM 22 C LIG 1 -8.618 1.345 -0.211 0.00 0.00 +0.086 C ATOM 23 C LIG 1 -7.107 1.301 0.014 0.00 0.00 +0.037 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -0.191 1.212 0.591 0.00 0.00 +0.139 C BRANCH 24 27 ATOM 25 C LIG 1 3.559 0.652 1.111 0.00 0.00 +0.034 A ATOM 26 C LIG 1 2.289 0.707 0.519 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.173 1.178 1.233 0.00 0.00 -0.029 A ATOM 28 C LIG 1 1.339 1.574 2.565 0.00 0.00 +0.005 A ATOM 29 C LIG 1 2.598 1.521 3.160 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.703 1.065 2.435 0.00 0.00 +0.023 A BRANCH 25 32 ATOM 31 C LIG 1 5.957 0.043 0.663 0.00 0.00 +0.222 C ATOM 32 N LIG 1 4.619 0.173 0.311 0.00 0.00 -0.285 N ATOM 33 H LIG 1 4.366 -0.110 -0.627 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 6.444 0.340 1.747 0.00 0.00 -0.275 OA BRANCH 31 38 ATOM 35 C LIG 1 10.179 -0.273 1.139 0.00 0.00 +0.239 C ATOM 36 N LIG 1 9.150 0.034 0.261 0.00 0.00 -0.297 N ATOM 37 C LIG 1 8.164 -1.011 -0.013 0.00 0.00 +0.120 C ATOM 38 C LIG 1 6.802 -0.499 -0.496 0.00 0.00 +0.093 C ATOM 39 C LIG 1 6.914 0.543 -1.624 0.00 0.00 +0.016 C ATOM 40 C LIG 1 8.328 1.089 -1.812 0.00 0.00 +0.020 C ATOM 41 C LIG 1 9.034 1.289 -0.478 0.00 0.00 +0.108 C ATOM 42 O LIG 1 10.391 -1.412 1.551 0.00 0.00 -0.271 OA BRANCH 35 44 ATOM 43 C LIG 1 12.257 0.630 2.088 0.00 0.00 +0.013 C ATOM 44 C LIG 1 11.038 0.859 1.583 0.00 0.00 +0.060 C ENDBRANCH 35 44 ENDBRANCH 31 38 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 9