REMARK Name = BDB022725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.158 0.527 -0.812 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.461 0.208 -1.732 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.165 0.243 -0.532 0.00 0.00 +0.227 A ATOM 4 N LIG 1 1.848 -0.454 -1.542 0.00 0.00 -0.183 N ATOM 5 C LIG 1 3.163 -0.799 -1.414 0.00 0.00 +0.168 A ATOM 6 C LIG 1 3.493 -1.454 -2.584 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.283 -1.451 -3.334 0.00 0.00 +0.141 A ATOM 8 N LIG 1 3.837 -0.473 -0.282 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 3.155 0.165 0.622 0.00 0.00 +0.323 A ATOM 10 N LIG 1 1.273 -0.838 -2.706 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 1.834 0.542 0.542 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 4.822 -2.040 -2.956 0.00 0.00 +0.018 C ATOM 13 C LIG 1 4.790 -3.569 -2.906 0.00 0.00 +0.012 C ATOM 14 C LIG 1 5.298 -1.559 -4.328 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 3.686 0.552 1.806 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 5.070 0.242 2.068 0.00 0.00 +0.179 C ATOM 17 C LIG 1 5.281 0.316 3.575 0.00 0.00 +0.060 C ATOM 18 C LIG 1 6.738 0.029 3.947 0.00 0.00 +0.087 C ATOM 19 N LIG 1 7.700 0.436 2.912 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 9.023 0.661 3.488 0.00 0.00 +0.104 C ATOM 21 C LIG 1 7.233 1.599 2.158 0.00 0.00 +0.087 C ATOM 22 C LIG 1 5.987 1.239 1.346 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 -3.381 2.124 0.071 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -2.392 1.410 -0.617 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -1.100 1.269 -0.084 0.00 0.00 +0.034 A ATOM 26 C LIG 1 -0.841 1.867 1.155 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.821 2.604 1.831 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -3.092 2.744 1.285 0.00 0.00 +0.013 A BRANCH 23 31 ATOM 29 N LIG 1 -5.458 1.189 -0.867 0.00 0.00 -0.307 N ATOM 30 H LIG 1 -6.373 1.442 -1.226 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -4.727 2.294 -0.511 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -5.189 3.420 -0.661 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -8.382 -1.158 -2.252 0.00 0.00 +0.239 C ATOM 34 N LIG 1 -7.589 -0.844 -1.161 0.00 0.00 -0.296 N ATOM 35 C LIG 1 -6.154 -1.137 -1.253 0.00 0.00 +0.130 C ATOM 36 C LIG 1 -5.319 -0.189 -0.373 0.00 0.00 +0.091 C ATOM 37 C LIG 1 -5.752 -0.291 1.102 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -7.179 -0.818 1.286 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -8.104 -0.414 0.143 0.00 0.00 +0.108 C ATOM 40 O LIG 1 -7.970 -1.756 -3.242 0.00 0.00 -0.271 OA BRANCH 33 42 ATOM 41 C LIG 1 -10.218 0.488 -2.054 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -9.816 -0.780 -2.204 0.00 0.00 +0.060 C ENDBRANCH 33 42 ENDBRANCH 29 36 ENDBRANCH 23 31 ENDBRANCH 1 25 TORSDOF 8