REMARK Name = BDB013583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.360 2.339 -0.740 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.804 1.574 -0.170 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.142 0.281 -0.619 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -2.249 -0.380 -0.046 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.008 0.206 0.979 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.647 1.488 1.417 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.561 2.159 0.854 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.347 -0.424 -1.708 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 1.040 -0.762 -1.275 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 2.155 -0.828 -2.568 0.00 0.00 +0.061 S ATOM 11 O LIG 1 1.795 0.210 -3.514 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.290 -2.202 -3.001 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 3.689 -0.326 -1.814 0.00 0.00 +0.109 A ATOM 14 C LIG 1 4.239 -1.008 -0.721 0.00 0.00 -0.020 A ATOM 15 C LIG 1 5.461 -0.543 -0.194 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.122 0.571 -0.732 0.00 0.00 -0.047 A ATOM 17 C LIG 1 5.555 1.232 -1.823 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.591 -2.205 -0.077 0.00 0.00 +0.041 C ATOM 19 C LIG 1 2.246 -1.944 0.615 0.00 0.00 +0.006 C ATOM 20 C LIG 1 2.256 -0.729 1.546 0.00 0.00 +0.009 C ATOM 21 C LIG 1 4.347 0.788 -2.360 0.00 0.00 +0.029 A ATOM 22 C LIG 1 1.062 -1.931 -0.352 0.00 0.00 +0.113 C BRANCH 16 23 ATOM 23 C LIG 1 7.436 1.036 -0.153 0.00 0.00 +0.036 C BRANCH 23 24 ATOM 24 C LIG 1 8.601 0.156 -0.616 0.00 0.00 +0.019 C BRANCH 24 25 ATOM 25 C LIG 1 9.968 0.678 -0.169 0.00 0.00 +0.078 C BRANCH 25 26 ATOM 26 N LIG 1 10.146 0.660 1.278 0.00 0.00 -0.330 NA ATOM 27 H LIG 1 9.948 -0.272 1.641 0.00 0.00 +0.118 HD ATOM 28 H LIG 1 9.485 1.291 1.727 0.00 0.00 +0.118 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 29 ATOM 29 C LIG 1 -4.221 -0.476 1.617 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -5.538 0.070 1.058 0.00 0.00 -0.037 A ATOM 31 C LIG 1 -5.816 0.026 -0.323 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -7.041 0.524 -0.792 0.00 0.00 +0.113 A ATOM 33 N LIG 1 -7.546 0.600 -2.063 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -8.751 1.153 -1.994 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -9.000 1.417 -0.698 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -10.246 2.024 -0.314 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -7.959 1.047 0.110 0.00 0.00 +0.089 A ATOM 38 C LIG 1 -7.724 1.109 1.485 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -6.496 0.607 1.937 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 -4.186 -2.014 1.551 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -5.166 -2.632 2.510 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -5.527 -2.187 3.586 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.603 -3.834 2.085 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -6.217 -4.132 2.789 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 5 29 TORSDOF 11