REMARK Name = BDB060185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.831 1.880 0.839 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.997 1.361 -0.134 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.262 1.099 -1.464 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.273 0.525 -2.272 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.996 0.239 -1.757 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.301 0.573 -0.440 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.302 1.136 0.346 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.376 1.520 1.788 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.962 2.253 1.970 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.267 1.632 1.096 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 3.044 -1.636 3.146 0.00 0.00 +0.120 A ATOM 12 C LIG 1 2.732 -0.632 2.225 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.535 0.519 2.118 0.00 0.00 -0.015 A ATOM 14 C LIG 1 4.672 0.627 2.941 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.991 -0.378 3.850 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.177 -1.503 3.949 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 1.065 -2.885 2.717 0.00 0.00 +0.277 C ATOM 18 O LIG 1 2.345 -2.796 3.338 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 4.175 1.456 -0.140 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.137 0.192 -0.764 0.00 0.00 -0.184 N ATOM 21 H LIG 1 3.508 -0.541 -0.444 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 4.933 2.347 -0.514 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.030 -0.233 -2.100 0.00 0.00 +0.078 S ATOM 24 O LIG 1 4.671 -1.610 -2.376 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 4.824 0.803 -3.088 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 6.692 -0.240 -1.495 0.00 0.00 +0.150 A ATOM 27 C LIG 1 7.748 0.254 -2.259 0.00 0.00 +0.147 A ATOM 28 C LIG 1 9.051 0.214 -1.743 0.00 0.00 +0.051 A ATOM 29 C LIG 1 9.298 -0.275 -0.452 0.00 0.00 -0.047 A ATOM 30 C LIG 1 10.704 -0.351 0.070 0.00 0.00 +0.044 C ATOM 31 C LIG 1 8.230 -0.765 0.307 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.933 -0.755 -0.212 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 7.548 0.666 -3.546 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 7.854 2.054 -3.708 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 -2.582 0.299 0.152 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 -2.802 -1.344 0.572 0.00 0.00 +0.075 S ATOM 37 O LIG 1 -1.618 -1.831 1.249 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -3.361 -2.027 -0.571 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.068 -1.230 1.812 0.00 0.00 +0.112 A ATOM 40 C LIG 1 -5.276 -1.909 1.644 0.00 0.00 +0.074 A ATOM 41 C LIG 1 -6.287 -1.772 2.598 0.00 0.00 +0.122 A ATOM 42 C LIG 1 -6.072 -0.965 3.719 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.845 -0.319 3.901 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -3.838 -0.450 2.948 0.00 0.00 +0.029 A BRANCH 41 45 ATOM 45 O LIG 1 -7.431 -2.458 2.309 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -8.513 -2.337 3.224 0.00 0.00 +0.277 C ENDBRANCH 41 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.739 1.039 -0.415 0.00 0.00 +0.228 C BRANCH 47 48 ATOM 48 C LIG 1 -4.492 0.444 -1.593 0.00 0.00 +0.251 C ATOM 49 N LIG 1 -5.730 -0.144 -1.279 0.00 0.00 -0.184 N ATOM 50 H LIG 1 -6.082 -0.198 -0.329 0.00 0.00 +0.177 HD ATOM 51 O LIG 1 -4.071 0.526 -2.739 0.00 0.00 -0.272 OA BRANCH 49 52 ATOM 52 S LIG 1 -6.643 -1.056 -2.329 0.00 0.00 +0.074 S ATOM 53 O LIG 1 -5.796 -1.914 -3.120 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 -7.707 -1.601 -1.510 0.00 0.00 -0.150 OA BRANCH 52 55 ATOM 55 C LIG 1 -7.367 0.170 -3.389 0.00 0.00 +0.109 A ATOM 56 C LIG 1 -8.622 0.704 -3.077 0.00 0.00 +0.029 A ATOM 57 C LIG 1 -9.210 1.629 -3.941 0.00 0.00 +0.002 A ATOM 58 C LIG 1 -8.548 2.012 -5.109 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -7.301 1.469 -5.421 0.00 0.00 +0.002 A ATOM 60 C LIG 1 -6.710 0.539 -4.566 0.00 0.00 +0.029 A ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 6 35 TORSDOF 15