REMARK Name = BDB043146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.033 -2.085 -2.101 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.242 -1.446 -1.506 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.275 -1.398 -0.135 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.432 -1.627 0.382 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.207 -1.149 -2.207 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.412 -0.908 0.639 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.175 -2.101 1.258 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.979 -2.946 0.245 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.168 -2.168 -0.345 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.009 -3.033 -1.282 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.487 -4.306 -0.590 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.319 -5.093 -0.009 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.471 -4.235 0.927 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.899 0.047 1.746 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -0.966 -0.680 2.572 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -0.483 -0.025 3.111 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -1.201 1.307 1.209 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -1.995 2.177 0.236 0.00 0.00 +0.078 C BRANCH 18 19 ATOM 19 S LIG 1 -3.617 2.727 0.877 0.00 0.00 -0.106 S BRANCH 19 20 ATOM 20 C LIG 1 -3.152 4.076 1.950 0.00 0.00 +0.097 A ATOM 21 N LIG 1 -1.844 4.332 2.161 0.00 0.00 -0.249 NA ATOM 22 C LIG 1 -1.538 5.367 2.973 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -2.481 6.156 3.610 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.822 5.879 3.386 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -4.165 4.828 2.537 0.00 0.00 +0.035 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 1.236 -1.978 -1.259 0.00 0.00 -0.301 N ATOM 27 H LIG 1 1.873 -2.761 -1.331 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 1.860 -0.744 -1.123 0.00 0.00 +0.255 C ATOM 29 O LIG 1 1.319 0.313 -1.435 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 3.301 -0.822 -0.570 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 4.077 0.349 -0.840 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 4.382 0.526 -2.155 0.00 0.00 +0.404 C ATOM 33 N LIG 1 4.990 1.743 -2.406 0.00 0.00 -0.267 N ATOM 34 C LIG 1 5.403 2.046 -3.771 0.00 0.00 +0.112 C ATOM 35 C LIG 1 6.412 3.186 -3.816 0.00 0.00 +0.037 C ATOM 36 C LIG 1 5.821 4.460 -3.202 0.00 0.00 +0.054 C ATOM 37 C LIG 1 4.935 4.174 -1.978 0.00 0.00 +0.037 C ATOM 38 C LIG 1 5.159 2.783 -1.393 0.00 0.00 +0.112 C ATOM 39 O LIG 1 4.153 -0.317 -3.016 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 6.908 5.390 -2.887 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 6.527 6.242 -2.474 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 7.534 4.990 -2.191 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 3.332 -1.154 0.931 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 2.748 -0.194 1.949 0.00 0.00 -0.043 A ATOM 45 C LIG 1 2.481 1.154 1.689 0.00 0.00 +0.004 A ATOM 46 C LIG 1 2.006 1.999 2.699 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.786 1.508 3.983 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.045 0.170 4.262 0.00 0.00 +0.000 A ATOM 49 C LIG 1 2.523 -0.672 3.254 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 -0.271 -3.557 -2.450 0.00 0.00 +0.031 C BRANCH 50 52 ATOM 51 C LIG 1 -0.851 -5.881 -1.640 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -0.362 -4.497 -1.240 0.00 0.00 -0.001 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19