REMARK Name = BDB052471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.631 1.336 0.493 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -2.325 0.996 0.223 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -1.986 0.098 -0.085 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.529 2.091 0.430 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -2.415 3.075 0.830 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -2.035 4.332 1.142 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -0.702 4.540 1.031 0.00 0.00 +0.135 A ATOM 8 C LIG 1 0.251 3.598 0.632 0.00 0.00 +0.082 A ATOM 9 CL LIG 1 1.900 4.110 0.566 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -0.150 2.288 0.303 0.00 0.00 +0.077 A ATOM 11 N LIG 1 -3.697 2.606 0.859 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -7.060 -1.311 0.164 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -7.184 0.069 0.386 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -6.068 0.914 0.497 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.769 0.417 0.374 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -4.621 -0.951 0.140 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.745 -1.789 0.033 0.00 0.00 +0.024 A BRANCH 12 19 ATOM 18 C LIG 1 -9.501 -1.631 0.343 0.00 0.00 +0.129 C ATOM 19 N LIG 1 -8.170 -2.155 0.036 0.00 0.00 -0.336 N ATOM 20 C LIG 1 -7.990 -3.587 0.273 0.00 0.00 +0.129 C ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 21 ATOM 21 N LIG 1 0.643 1.227 -0.119 0.00 0.00 -0.325 N ATOM 22 C LIG 1 1.623 0.713 0.864 0.00 0.00 +0.120 C ATOM 23 C LIG 1 3.055 0.606 0.284 0.00 0.00 +0.104 C ATOM 24 N LIG 1 3.191 -0.084 -1.027 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 1.969 0.090 -1.851 0.00 0.00 +0.104 C ATOM 26 C LIG 1 1.145 1.349 -1.502 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 3.476 -1.533 -0.857 0.00 0.00 +0.180 C BRANCH 27 28 ATOM 28 C LIG 1 4.923 -1.780 -0.402 0.00 0.00 +0.231 C ATOM 29 N LIG 1 5.783 -0.786 -0.832 0.00 0.00 -0.284 N ATOM 30 H LIG 1 5.311 -0.015 -1.298 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 5.219 -2.789 0.231 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 7.170 -0.682 -0.637 0.00 0.00 +0.033 A ATOM 33 C LIG 1 7.940 -1.651 0.007 0.00 0.00 +0.023 A ATOM 34 C LIG 1 9.318 -1.473 0.161 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.937 -0.325 -0.329 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.178 0.647 -0.975 0.00 0.00 +0.002 A ATOM 37 C LIG 1 7.801 0.468 -1.129 0.00 0.00 +0.023 A ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 10 21 TORSDOF 6