REMARK Name = BDB025131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.728 -1.097 -1.514 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.516 -1.571 -0.980 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.396 -3.009 -0.658 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -3.949 -3.811 -1.887 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.512 -3.251 0.561 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.126 -2.695 0.332 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.183 -1.279 -0.165 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.039 -0.458 -0.020 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.172 -0.771 0.537 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 0.920 0.308 0.460 0.00 0.00 +0.202 A ATOM 11 N LIG 1 0.219 1.330 -0.162 0.00 0.00 -0.308 N ATOM 12 C LIG 1 -1.042 0.851 -0.470 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -2.158 1.410 -1.089 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.287 0.590 -1.242 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.338 -0.743 -0.797 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -6.018 0.068 -1.762 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.691 2.674 -0.491 0.00 0.00 +0.091 C ATOM 18 C LIG 1 1.818 2.665 -1.533 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.197 4.083 -1.963 0.00 0.00 +0.017 C ATOM 20 C LIG 1 2.361 5.065 -0.791 0.00 0.00 +0.098 C ATOM 21 C LIG 1 2.258 4.402 0.585 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.016 3.523 0.754 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 1.411 6.242 -0.880 0.00 0.00 +0.308 C ATOM 24 O LIG 1 1.713 7.412 -0.715 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.133 5.894 -1.113 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -0.348 6.750 -1.122 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.877 -1.686 -2.283 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.624 -2.108 -1.741 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.196 0.467 0.909 0.00 0.00 -0.270 N ATOM 30 H LIG 1 2.600 1.389 0.832 0.00 0.00 +0.156 HD BRANCH 29 31 ATOM 31 C LIG 1 2.969 -0.497 1.490 0.00 0.00 +0.123 A ATOM 32 N LIG 1 4.247 -0.253 1.948 0.00 0.00 -0.253 N ATOM 33 C LIG 1 4.969 0.996 1.910 0.00 0.00 +0.174 C ATOM 34 N LIG 1 4.848 -1.332 2.489 0.00 0.00 -0.175 NA ATOM 35 C LIG 1 3.928 -2.288 2.364 0.00 0.00 +0.068 A ATOM 36 C LIG 1 2.745 -1.831 1.761 0.00 0.00 +0.068 A BRANCH 35 37 ATOM 37 C LIG 1 4.147 -3.742 2.856 0.00 0.00 +0.040 C ATOM 38 C LIG 1 4.123 -4.870 1.857 0.00 0.00 +0.010 C ATOM 39 C LIG 1 5.420 -4.460 2.488 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7