REMARK Name = BDB023538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.246 -1.091 0.190 0.00 0.00 +0.194 C ATOM 2 N LIG 1 2.059 0.099 0.480 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.310 1.185 0.880 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.679 2.307 1.167 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.077 0.735 0.966 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.187 1.445 1.398 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.434 0.788 1.467 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -2.480 -0.580 1.108 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.332 -1.262 0.687 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.427 -2.561 0.381 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.126 -0.602 0.593 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.771 -2.275 1.024 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.594 -2.310 2.423 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.094 -3.368 3.190 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.792 -4.400 2.573 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.409 -5.700 3.515 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.002 -4.381 1.198 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.502 -3.323 0.432 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 0.399 -2.104 -1.861 0.00 0.00 +0.197 C ATOM 20 O LIG 1 1.377 -1.307 -1.218 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -3.670 1.557 1.934 0.00 0.00 +0.133 C ATOM 22 C LIG 1 -4.893 0.707 2.296 0.00 0.00 +0.053 C BRANCH 21 23 ATOM 23 C LIG 1 -4.005 2.517 0.822 0.00 0.00 +0.118 A ATOM 24 N LIG 1 -4.364 3.811 1.130 0.00 0.00 -0.131 NA ATOM 25 N LIG 1 -4.624 4.452 0.000 0.00 0.00 -0.066 NA ATOM 26 N LIG 1 -4.430 3.588 -1.008 0.00 0.00 -0.254 N ATOM 27 C LIG 1 -4.615 4.015 -2.369 0.00 0.00 +0.174 C ATOM 28 C LIG 1 -4.069 2.359 -0.550 0.00 0.00 +0.136 A ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 -3.298 2.248 3.136 0.00 0.00 -0.378 OA ATOM 30 H LIG 1 -3.723 3.125 3.076 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 3.477 0.208 0.174 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 3.788 0.343 -1.304 0.00 0.00 +0.059 A ATOM 33 N LIG 1 3.335 1.450 -1.950 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 3.608 1.559 -3.272 0.00 0.00 +0.131 A ATOM 35 C LIG 1 4.321 0.614 -3.991 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 4.623 0.822 -5.668 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 4.787 -0.509 -3.322 0.00 0.00 +0.023 A ATOM 38 C LIG 1 4.520 -0.649 -1.960 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7