REMARK Name = BDB063730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.443 0.139 0.152 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.619 1.169 0.660 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.788 1.084 0.485 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.567 2.147 1.014 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.003 3.245 1.666 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.368 3.321 1.820 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.334 -0.049 -0.205 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.501 -1.099 -0.639 0.00 0.00 -0.022 A ATOM 9 C LIG 1 1.167 2.295 1.323 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.884 -0.976 -0.471 0.00 0.00 +0.031 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.024 -2.385 -1.253 0.00 0.00 +0.046 C BRANCH 11 12 ATOM 12 C LIG 1 -0.759 -3.618 -0.386 0.00 0.00 +0.100 C BRANCH 12 13 ATOM 13 C LIG 1 -1.683 -3.685 0.820 0.00 0.00 +0.216 C ATOM 14 N LIG 1 -2.721 -4.598 0.793 0.00 0.00 -0.297 N ATOM 15 C LIG 1 -3.528 -4.804 1.995 0.00 0.00 +0.136 C ATOM 16 C LIG 1 -4.098 -6.224 2.025 0.00 0.00 +0.179 C ATOM 17 O LIG 1 -4.906 -6.557 0.886 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 -4.649 -5.746 -0.269 0.00 0.00 +0.179 C ATOM 19 C LIG 1 -3.183 -5.315 -0.400 0.00 0.00 +0.136 C ATOM 20 O LIG 1 -1.486 -2.960 1.798 0.00 0.00 -0.276 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 7 21 ATOM 21 N LIG 1 -2.740 -0.138 -0.516 0.00 0.00 -0.191 N BRANCH 21 22 ATOM 22 S LIG 1 -3.284 0.398 -2.034 0.00 0.00 +0.075 S ATOM 23 O LIG 1 -4.717 0.188 -2.103 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -2.412 -0.116 -3.070 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.046 2.163 -1.988 0.00 0.00 +0.109 A ATOM 26 C LIG 1 -4.092 2.996 -1.580 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.910 4.383 -1.565 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -2.693 4.937 -1.969 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -1.663 4.094 -2.400 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -1.837 2.709 -2.425 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 -2.386 6.269 -1.994 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -3.417 7.176 -1.623 0.00 0.00 +0.277 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 C LIG 1 -3.720 -0.287 0.574 0.00 0.00 +0.251 C BRANCH 33 34 ATOM 34 C LIG 1 -4.698 -1.413 0.308 0.00 0.00 +0.324 C ATOM 35 O LIG 1 -4.574 -2.353 -0.462 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.809 -1.315 1.073 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -6.362 -2.067 0.771 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 7 21 BRANCH 1 38 ATOM 38 N LIG 1 2.871 0.193 0.379 0.00 0.00 -0.192 N BRANCH 38 39 ATOM 39 S LIG 1 3.834 0.178 -1.027 0.00 0.00 +0.075 S ATOM 40 O LIG 1 4.151 -1.194 -1.362 0.00 0.00 -0.150 OA ATOM 41 O LIG 1 3.245 1.063 -2.011 0.00 0.00 -0.150 OA BRANCH 39 45 ATOM 42 C LIG 1 7.641 2.254 0.424 0.00 0.00 +0.120 A ATOM 43 C LIG 1 7.651 0.880 0.171 0.00 0.00 +0.047 A ATOM 44 C LIG 1 6.493 0.237 -0.278 0.00 0.00 +0.032 A ATOM 45 C LIG 1 5.321 0.973 -0.460 0.00 0.00 +0.109 A ATOM 46 C LIG 1 5.302 2.350 -0.225 0.00 0.00 +0.032 A ATOM 47 C LIG 1 6.463 2.982 0.220 0.00 0.00 +0.047 A BRANCH 42 49 ATOM 48 C LIG 1 9.929 2.312 1.067 0.00 0.00 +0.277 C ATOM 49 O LIG 1 8.700 2.998 0.865 0.00 0.00 -0.495 OA ENDBRANCH 42 49 ENDBRANCH 39 45 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 C LIG 1 3.360 -0.535 1.579 0.00 0.00 +0.251 C BRANCH 50 51 ATOM 51 C LIG 1 3.966 -1.898 1.373 0.00 0.00 +0.324 C ATOM 52 O LIG 1 5.144 -2.183 1.528 0.00 0.00 -0.249 OA BRANCH 51 53 ATOM 53 O LIG 1 3.081 -2.838 0.992 0.00 0.00 -0.479 OA ATOM 54 H LIG 1 3.632 -3.628 0.811 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 1 38 TORSDOF 17