REMARK Name = BDB023006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.833 1.054 0.249 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -4.472 -0.051 -0.672 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -3.002 -0.583 -0.566 0.00 0.00 +0.122 C ATOM 4 N LIG 1 -2.104 0.518 -0.181 0.00 0.00 -0.276 N ATOM 5 C LIG 1 -1.311 1.096 -1.160 0.00 0.00 +0.306 C ATOM 6 N LIG 1 -0.357 2.004 -0.699 0.00 0.00 -0.277 N ATOM 7 C LIG 1 0.271 2.929 -1.654 0.00 0.00 +0.079 C ATOM 8 C LIG 1 -0.725 3.730 -2.494 0.00 0.00 +0.028 C ATOM 9 C LIG 1 1.316 2.200 -2.519 0.00 0.00 +0.060 C ATOM 10 C LIG 1 2.204 1.329 -1.677 0.00 0.00 -0.005 A ATOM 11 C LIG 1 1.876 0.957 -0.382 0.00 0.00 +0.067 A ATOM 12 N LIG 1 2.670 0.160 0.369 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 3.790 -0.309 -0.196 0.00 0.00 +0.216 A ATOM 14 N LIG 1 4.182 -0.009 -1.440 0.00 0.00 -0.223 NA ATOM 15 C LIG 1 3.376 0.794 -2.159 0.00 0.00 +0.120 A ATOM 16 C LIG 1 0.608 1.477 0.275 0.00 0.00 +0.165 C ATOM 17 O LIG 1 -1.433 0.825 -2.353 0.00 0.00 -0.252 OA ATOM 18 C LIG 1 -2.480 1.245 1.042 0.00 0.00 +0.125 C ATOM 19 C LIG 1 -3.971 1.095 1.431 0.00 0.00 +0.104 C ENDROOT BRANCH 3 20 ATOM 20 C LIG 1 -2.727 -1.804 0.317 0.00 0.00 -0.026 A ATOM 21 C LIG 1 -1.427 -2.349 0.309 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -1.101 -3.464 1.084 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.072 -4.063 1.878 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.366 -3.547 1.895 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.691 -2.429 1.119 0.00 0.00 +0.005 A ENDBRANCH 3 20 BRANCH 1 27 ATOM 26 C LIG 1 -6.621 2.634 0.861 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -6.278 1.192 0.465 0.00 0.00 +0.051 C ATOM 28 C LIG 1 -6.874 0.215 1.482 0.00 0.00 +0.024 C ENDBRANCH 1 27 BRANCH 13 29 ATOM 29 N LIG 1 4.554 -1.138 0.612 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.234 -0.966 1.558 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 5.996 -1.110 0.395 0.00 0.00 +0.077 C ATOM 32 C LIG 1 6.712 -1.370 1.725 0.00 0.00 +0.050 C ATOM 33 C LIG 1 8.212 -1.481 1.498 0.00 0.00 +0.161 C ATOM 34 O LIG 1 8.506 -2.508 0.554 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 7.919 -2.257 -0.722 0.00 0.00 +0.161 C ATOM 36 C LIG 1 6.404 -2.184 -0.618 0.00 0.00 +0.050 C ENDBRANCH 29 31 ENDBRANCH 13 29 TORSDOF 4