REMARK Name = BDB022433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.437 1.988 -0.981 0.00 0.00 -0.035 A ATOM 2 C LIG 1 1.081 1.773 -0.686 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.183 1.262 -1.644 0.00 0.00 -0.018 A ATOM 4 C LIG 1 0.667 0.971 -2.926 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.003 1.197 -3.248 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.875 1.709 -2.289 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.232 1.050 -1.309 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.815 -0.220 -1.402 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.160 -0.399 -1.082 0.00 0.00 +0.145 A ATOM 10 F LIG 1 -3.688 -1.631 -1.175 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -3.968 0.665 -0.665 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.395 1.931 -0.568 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.042 2.119 -0.887 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 N LIG 1 -5.316 0.374 -0.366 0.00 0.00 -0.280 N ATOM 15 H LIG 1 -5.584 -0.595 -0.498 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -6.300 1.257 0.006 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -6.215 2.475 0.100 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C LIG 1 -7.620 0.614 0.244 0.00 0.00 +0.064 C ATOM 19 C LIG 1 -7.773 -0.567 0.869 0.00 0.00 -0.007 C BRANCH 19 20 ATOM 20 C LIG 1 -9.111 -1.202 1.123 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 N LIG 1 -9.222 -2.496 0.435 0.00 0.00 -0.305 NA ATOM 22 C LIG 1 -8.517 -3.560 1.156 0.00 0.00 +0.104 C ATOM 23 C LIG 1 -10.633 -2.866 0.282 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 C LIG 1 3.453 2.543 0.029 0.00 0.00 +0.108 C BRANCH 24 25 ATOM 25 C LIG 1 4.743 1.700 0.086 0.00 0.00 +0.226 C ATOM 26 N LIG 1 4.535 0.345 0.197 0.00 0.00 -0.268 N ATOM 27 H LIG 1 3.600 -0.038 0.180 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 5.844 2.249 0.063 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 5.514 -0.616 0.237 0.00 0.00 +0.147 A ATOM 30 N LIG 1 5.145 -1.900 0.300 0.00 0.00 -0.158 NA ATOM 31 N LIG 1 6.310 -2.573 0.312 0.00 0.00 -0.280 N ATOM 32 H LIG 1 6.287 -3.585 0.358 0.00 0.00 +0.189 HD ATOM 33 C LIG 1 7.399 -1.761 0.249 0.00 0.00 +0.041 A ATOM 34 C LIG 1 6.919 -0.476 0.217 0.00 0.00 +0.068 A BRANCH 33 35 ATOM 35 C LIG 1 8.879 -2.199 0.240 0.00 0.00 +0.037 C ATOM 36 C LIG 1 9.732 -1.844 -0.949 0.00 0.00 +0.010 C ATOM 37 C LIG 1 9.318 -3.269 -0.724 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 39 ATOM 38 C LIG 1 3.891 3.848 2.177 0.00 0.00 +0.008 C ATOM 39 C LIG 1 2.935 2.883 1.459 0.00 0.00 -0.001 C ATOM 40 C LIG 1 2.683 1.669 2.362 0.00 0.00 +0.008 C ENDBRANCH 24 39 ENDBRANCH 1 24 TORSDOF 10