REMARK Name = BDB025079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.312 -1.207 -1.352 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.620 -0.361 -0.466 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.377 0.680 0.258 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.480 1.964 -0.576 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.819 0.925 1.656 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.370 1.349 1.584 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.573 0.419 0.714 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.166 0.382 0.864 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.379 1.104 1.726 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.865 0.763 1.464 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.902 -0.256 0.524 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.391 -0.458 0.078 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.955 -1.272 -0.900 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.349 -1.219 -1.058 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.182 -0.400 -0.276 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.856 -2.167 -1.963 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.082 -1.027 0.140 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.944 -2.526 0.447 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.253 -3.283 0.198 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.040 -2.790 -1.031 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.160 -1.981 -1.987 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.514 -0.765 -1.315 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.269 -1.990 -0.639 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.523 -1.511 0.452 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.126 -1.832 -1.667 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.855 -1.297 -1.288 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.386 -1.684 -2.365 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.630 -0.857 -1.479 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.000 1.272 2.033 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -1.768 2.027 3.274 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.950 1.980 1.230 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -2.569 2.745 0.115 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -3.526 3.412 -0.654 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.876 3.322 -0.321 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.271 2.567 0.780 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.314 1.902 1.551 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6