REMARK Name = BDB047023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.995 1.485 0.743 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.780 1.668 0.086 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.416 1.253 0.684 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.417 0.665 1.956 0.00 0.00 -0.043 A ATOM 5 C LIG 1 0.810 0.471 2.603 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.002 0.884 2.002 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.228 1.843 0.276 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.296 2.376 -1.047 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.755 2.665 -1.403 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.658 0.215 -3.739 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.508 0.463 -2.563 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.578 1.437 -1.588 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.614 1.147 -0.727 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.113 0.013 -1.182 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.485 -0.458 -2.306 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.219 -0.784 -0.658 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.889 -0.360 0.500 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.950 -1.101 1.027 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.355 -2.278 0.402 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.701 -2.714 -0.749 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.639 -1.972 -1.275 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -1.702 0.200 2.611 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 C LIG 1 -2.851 1.234 2.731 0.00 0.00 +0.207 C ATOM 24 C LIG 1 -3.871 0.863 3.825 0.00 0.00 +0.068 C BRANCH 23 25 ATOM 25 C LIG 1 -2.302 2.630 3.147 0.00 0.00 +0.349 C ATOM 26 O LIG 1 -2.571 3.683 2.581 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.522 2.637 4.259 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 -1.307 1.768 4.640 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 23 25 BRANCH 23 29 ATOM 29 O LIG 1 -3.498 1.475 1.467 0.00 0.00 -0.474 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.361 0.635 0.840 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -4.578 -0.712 1.093 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -5.506 -1.443 0.331 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -6.239 -0.849 -0.708 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -6.000 0.513 -0.955 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -5.074 1.237 -0.196 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 -7.264 -1.621 -1.556 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -7.389 -3.115 -1.177 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -8.660 -0.986 -1.383 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -6.860 -1.562 -3.045 0.00 0.00 +0.015 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12