REMARK Name = BDB054564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.178 -1.768 -1.692 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.674 -0.861 -0.606 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.463 0.250 -0.351 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.112 1.107 0.579 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.117 0.862 1.321 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.874 -0.251 1.053 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.946 -0.208 1.916 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.762 0.954 2.647 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.620 1.618 2.274 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.464 -1.126 0.065 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.124 -1.202 2.085 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.150 -1.051 2.991 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.972 -2.127 2.819 0.00 0.00 -0.262 N ATOM 14 N LIG 1 4.545 -2.975 1.859 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 3.419 -2.405 1.416 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.211 -2.405 3.520 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.409 -2.064 2.661 0.00 0.00 +0.235 C ATOM 18 N LIG 1 7.470 -2.742 1.461 0.00 0.00 -0.310 N ATOM 19 H LIG 1 6.610 -3.196 1.150 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.273 -1.274 3.036 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.433 -2.400 0.440 0.00 0.00 +0.142 C BRANCH 21 22 ATOM 22 C LIG 1 7.888 -1.336 -0.472 0.00 0.00 +0.008 A ATOM 23 C LIG 1 7.126 -1.683 -1.591 0.00 0.00 +0.163 A ATOM 24 F LIG 1 6.902 -2.977 -1.871 0.00 0.00 -0.202 F ATOM 25 C LIG 1 6.588 -0.701 -2.416 0.00 0.00 +0.159 A ATOM 26 F LIG 1 5.859 -1.046 -3.486 0.00 0.00 -0.202 F ATOM 27 C LIG 1 6.795 0.647 -2.140 0.00 0.00 +0.041 A ATOM 28 C LIG 1 7.544 1.012 -1.022 0.00 0.00 +0.003 A ATOM 29 C LIG 1 8.084 0.026 -0.189 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 30 ATOM 30 N LIG 1 -1.853 2.233 0.890 0.00 0.00 -0.290 N ATOM 31 H LIG 1 -1.424 2.785 1.630 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.037 2.672 0.399 0.00 0.00 +0.091 A ATOM 33 S LIG 1 -3.771 4.118 0.974 0.00 0.00 +0.027 S ATOM 34 N LIG 1 -5.111 4.052 0.006 0.00 0.00 -0.212 NA ATOM 35 C LIG 1 -5.041 2.956 -0.754 0.00 0.00 +0.066 A ATOM 36 C LIG 1 -3.872 2.145 -0.566 0.00 0.00 +0.057 A BRANCH 35 37 ATOM 37 C LIG 1 -6.153 2.670 -1.731 0.00 0.00 +0.140 C BRANCH 37 38 ATOM 38 N LIG 1 -6.829 1.393 -1.423 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -7.718 0.977 -2.521 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -9.193 1.284 -2.272 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -9.702 0.595 -1.007 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -8.594 0.383 0.023 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -7.504 1.447 -0.112 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 9