REMARK Name = BDB041703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 0.443 0.817 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.374 0.036 -0.172 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.595 0.982 -0.040 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.745 0.529 -0.071 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.335 2.365 -0.001 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.036 2.765 0.349 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.518 4.043 0.540 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.832 4.015 0.409 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 1.165 2.737 0.634 0.00 0.00 +0.066 A ATOM 10 C LIG 1 2.604 2.409 0.810 0.00 0.00 +0.068 C ATOM 11 C LIG 1 0.015 1.902 0.634 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.754 -1.508 -0.573 0.00 0.00 +0.048 A ATOM 13 C LIG 1 1.598 -0.719 -0.506 0.00 0.00 +0.028 A ATOM 14 C LIG 1 1.026 -0.346 0.723 0.00 0.00 -0.036 A ATOM 15 C LIG 1 1.674 -0.752 1.900 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.859 -1.485 1.843 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.405 -1.848 0.610 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 N LIG 1 3.255 -1.782 -1.886 0.00 0.00 -0.217 N ATOM 19 H LIG 1 2.529 -1.831 -2.605 0.00 0.00 +0.174 HD BRANCH 18 20 ATOM 20 S LIG 1 4.412 -2.971 -2.199 0.00 0.00 +0.068 S ATOM 21 O LIG 1 4.100 -4.127 -1.382 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 4.426 -3.098 -3.643 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 6.239 -1.027 -1.974 0.00 0.00 +0.034 C ATOM 24 C LIG 1 5.962 -2.315 -1.707 0.00 0.00 +0.076 C ATOM 25 C LIG 1 6.922 -3.260 -1.064 0.00 0.00 +0.066 C ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 26 ATOM 26 C LIG 1 -1.131 5.231 1.027 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -0.515 6.468 0.788 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -1.081 7.641 1.291 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.248 7.583 2.052 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.845 6.352 2.324 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.284 5.175 1.822 0.00 0.00 +0.028 A ENDBRANCH 7 26 BRANCH 2 32 ATOM 32 N LIG 1 -1.837 -1.346 0.018 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.699 -1.444 0.544 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -1.568 -2.316 -0.926 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -0.846 -2.130 -1.900 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.239 -3.631 -0.731 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -2.620 -4.087 0.539 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -3.251 -5.335 0.689 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -3.474 -6.126 -0.449 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -3.081 -5.681 -1.711 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -2.462 -4.439 -1.852 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -3.642 -5.836 2.058 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -4.768 -6.602 2.045 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.672 -6.601 2.627 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.890 -4.827 2.940 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 2 32 BRANCH 5 46 ATOM 46 C LIG 1 -3.389 3.233 -0.528 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -3.540 3.090 -2.039 0.00 0.00 +0.025 C ENDBRANCH 5 46 TORSDOF 9