REMARK Name = BDB043590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.483 0.431 -0.709 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.910 -0.011 -0.299 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.081 0.903 -0.706 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.374 -0.454 -0.096 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.633 -1.498 0.505 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.097 -0.702 0.210 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.306 -0.334 -0.684 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.423 1.094 -0.757 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.125 1.268 -1.422 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.615 -0.979 -0.225 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.819 -1.561 -1.027 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.915 -1.996 -0.117 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.712 -0.771 -1.247 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.625 0.050 -2.155 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 8.023 -1.391 -1.821 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.972 -2.594 -1.699 0.00 0.00 +0.003 C ATOM 17 C LIG 1 8.311 -3.864 -2.252 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 11.136 -1.221 -1.849 0.00 0.00 +0.004 C ATOM 19 C LIG 1 10.305 -2.354 -2.436 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.257 -0.494 1.737 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 2.332 0.958 2.262 0.00 0.00 -0.015 C ATOM 22 C LIG 1 1.641 1.046 3.631 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.768 1.458 2.426 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -2.760 -0.246 -0.501 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -2.697 -1.154 -0.046 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.871 0.044 -1.256 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -3.912 0.972 -2.059 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.079 -0.821 -0.928 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -5.997 0.023 -0.021 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -6.924 -0.826 0.831 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -6.477 -1.506 2.001 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -7.401 -2.310 2.717 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.989 -3.002 3.868 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.678 -2.911 4.330 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.761 -2.124 3.648 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.728 -2.414 2.276 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -9.159 -1.735 1.140 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.156 -1.430 2.502 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -8.264 -0.948 0.424 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -5.788 -1.272 -2.218 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.144 -2.518 -2.808 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.184 -2.490 -3.859 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -3.624 -3.719 -4.300 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -2.668 -3.732 -5.330 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -2.251 -2.551 -5.939 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.787 -1.341 -5.525 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.022 -4.925 -3.708 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.962 -4.944 -2.683 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.741 -1.312 -4.503 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -5.516 -3.751 -2.236 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -1.483 1.865 -0.151 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -1.788 1.944 1.350 0.00 0.00 +0.002 C BRANCH 52 53 ATOM 53 C LIG 1 -1.813 3.380 1.887 0.00 0.00 +0.002 C BRANCH 53 54 ATOM 54 C LIG 1 -0.450 4.069 1.832 0.00 0.00 +0.019 C BRANCH 54 55 ATOM 55 C LIG 1 -0.479 5.435 2.512 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 0.832 6.073 2.439 0.00 0.00 -0.327 N ATOM 57 H LIG 1 1.622 5.448 2.530 0.00 0.00 +0.148 HD BRANCH 56 58 ATOM 58 C LIG 1 1.109 7.374 2.815 0.00 0.00 +0.130 C ATOM 59 S LIG 1 -0.018 8.483 3.350 0.00 0.00 -0.019 S BRANCH 58 60 ATOM 60 N LIG 1 2.463 7.618 2.678 0.00 0.00 -0.330 N ATOM 61 H LIG 1 2.933 7.011 2.020 0.00 0.00 +0.147 HD ATOM 62 C LIG 1 3.107 8.898 2.906 0.00 0.00 +0.127 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 25