REMARK Name = BDB005115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 -0.163 -2.341 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.523 0.261 -1.740 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.709 -0.453 -1.923 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.685 -1.612 -2.710 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.499 -2.050 -3.300 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.679 -1.330 -3.115 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.947 -0.088 -1.360 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.728 -0.705 -1.562 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.236 1.002 -0.562 0.00 0.00 +0.252 C ATOM 10 O LIG 1 -2.448 1.878 -0.223 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.658 1.110 -0.103 0.00 0.00 +0.079 A ATOM 12 C LIG 1 -5.534 0.018 -0.004 0.00 0.00 +0.133 A ATOM 13 C LIG 1 -6.860 0.206 0.404 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -7.308 1.478 0.760 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.438 2.564 0.701 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.121 2.382 0.271 0.00 0.00 +0.017 A BRANCH 12 17 ATOM 17 O LIG 1 -5.119 -1.244 -0.354 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.040 -2.097 0.797 0.00 0.00 +0.257 C BRANCH 18 19 ATOM 19 C LIG 1 -4.160 -3.295 0.457 0.00 0.00 +0.196 C BRANCH 19 20 ATOM 20 O LIG 1 -4.039 -4.172 1.569 0.00 0.00 -0.392 OA ATOM 21 H LIG 1 -3.447 -3.747 2.214 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.953 0.617 -2.117 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 2.512 0.236 -0.827 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.581 -0.773 -0.740 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 6.238 0.841 2.209 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.608 1.135 0.981 0.00 0.00 +0.088 A ATOM 27 C LIG 1 4.359 0.534 0.732 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.753 0.824 -0.509 0.00 0.00 +0.130 A ATOM 29 N LIG 1 4.308 1.662 -1.397 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.483 2.191 -1.065 0.00 0.00 +0.223 A ATOM 31 C LIG 1 3.764 -0.307 1.706 0.00 0.00 +0.013 A ATOM 32 C LIG 1 4.399 -0.579 2.909 0.00 0.00 +0.002 A ATOM 33 N LIG 1 6.162 1.961 0.065 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 5.636 -0.009 3.158 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 8.200 2.249 1.742 0.00 0.00 -0.325 N ATOM 36 H LIG 1 9.096 2.635 1.999 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 7.771 2.506 0.857 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.572 1.398 2.601 0.00 0.00 +0.244 C ATOM 39 O LIG 1 8.103 1.105 3.667 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10