REMARK Name = BDB025246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.091 -1.125 -0.688 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.769 -1.592 -0.711 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.604 -3.027 -0.983 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -4.368 -3.288 -2.474 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.531 -3.632 -0.083 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.200 -2.943 -0.293 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.330 -1.444 -0.325 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.170 -0.648 -0.176 0.00 0.00 +0.095 A ATOM 9 N LIG 1 0.123 -1.058 0.022 0.00 0.00 -0.223 NA ATOM 10 C LIG 1 0.862 0.042 0.060 0.00 0.00 +0.198 A ATOM 11 N LIG 1 0.056 1.167 -0.021 0.00 0.00 -0.317 N ATOM 12 C LIG 1 -1.239 0.737 -0.245 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -2.442 1.390 -0.511 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.589 0.599 -0.668 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.574 -0.800 -0.551 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -7.047 -1.783 -1.097 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.509 2.552 0.094 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.506 3.274 -1.261 0.00 0.00 +0.039 C ATOM 19 C LIG 1 1.066 4.697 -1.165 0.00 0.00 +0.100 C ATOM 20 C LIG 1 0.465 5.503 -0.005 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.375 4.750 1.324 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.238 3.362 1.165 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 2.581 4.660 -1.185 0.00 0.00 +0.308 C ATOM 24 O LIG 1 3.267 4.612 -2.194 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.152 4.600 0.027 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 4.105 4.460 -0.161 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 2.317 -0.034 0.167 0.00 0.00 +0.280 C ATOM 28 N LIG 1 2.770 -1.334 0.258 0.00 0.00 -0.306 N ATOM 29 H LIG 1 2.035 -2.034 0.341 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.080 0.929 0.174 0.00 0.00 -0.267 OA BRANCH 28 31 ATOM 31 C LIG 1 4.150 -1.680 0.540 0.00 0.00 +0.073 C ATOM 32 C LIG 1 4.475 -3.081 0.000 0.00 0.00 +0.022 C ATOM 33 C LIG 1 5.627 -3.771 0.735 0.00 0.00 +0.002 C ATOM 34 C LIG 1 6.605 -2.769 1.333 0.00 0.00 +0.000 C ATOM 35 C LIG 1 5.924 -1.846 2.345 0.00 0.00 +0.002 C ATOM 36 C LIG 1 4.448 -1.582 2.039 0.00 0.00 +0.022 C ENDBRANCH 28 31 ENDBRANCH 10 27 BRANCH 1 38 ATOM 37 C LIG 1 -7.607 0.536 -0.010 0.00 0.00 +0.282 C ATOM 38 O LIG 1 -6.253 0.092 -0.097 0.00 0.00 -0.453 OA ENDBRANCH 1 38 TORSDOF 6