REMARK Name = BDB029571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.781 0.431 -0.455 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.484 -0.091 -0.557 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.609 0.319 -1.573 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -0.776 -0.233 -1.610 0.00 0.00 +0.247 C ATOM 5 N LIG 1 -1.527 0.022 -2.756 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -0.905 0.602 -3.941 0.00 0.00 +0.113 C ATOM 7 C LIG 1 0.070 1.719 -3.587 0.00 0.00 +0.055 C ATOM 8 O LIG 1 -1.209 -0.859 -0.647 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.029 1.249 -2.531 0.00 0.00 -0.034 A ATOM 10 C LIG 1 2.325 1.761 -2.454 0.00 0.00 +0.006 A ATOM 11 C LIG 1 3.193 1.338 -1.438 0.00 0.00 +0.023 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 3.620 -0.077 0.542 0.00 0.00 -0.341 N ATOM 13 H LIG 1 3.079 -0.410 1.339 0.00 0.00 +0.146 HD BRANCH 12 19 ATOM 14 C LIG 1 9.433 -1.912 1.722 0.00 0.00 +0.109 C ATOM 15 C LIG 1 8.666 -0.856 2.478 0.00 0.00 +0.212 C ATOM 16 N LIG 1 7.439 -0.469 1.958 0.00 0.00 -0.302 N ATOM 17 C LIG 1 6.634 0.481 2.720 0.00 0.00 +0.109 C ATOM 18 C LIG 1 5.153 0.336 2.406 0.00 0.00 +0.041 C ATOM 19 C LIG 1 4.872 0.593 0.915 0.00 0.00 +0.073 C ATOM 20 C LIG 1 6.023 0.109 0.017 0.00 0.00 +0.041 C ATOM 21 C LIG 1 6.884 -0.952 0.692 0.00 0.00 +0.109 C ATOM 22 O LIG 1 9.132 -0.368 3.508 0.00 0.00 -0.276 OA ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 5 23 ATOM 23 C LIG 1 -2.850 -0.585 -2.904 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -3.998 0.415 -2.700 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -5.232 -0.188 -3.123 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -5.691 -0.416 -2.284 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.171 0.967 -1.264 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.110 0.162 -0.440 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.772 1.045 0.550 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.639 0.306 1.547 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.431 -1.058 1.809 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.223 -1.714 2.760 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.200 -1.014 3.467 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.397 0.343 3.224 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.401 -1.823 1.021 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.619 1.002 2.271 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.404 -0.906 0.296 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 7