REMARK Name = BDB045389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.350 -1.202 3.494 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.114 0.146 3.603 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.464 0.489 5.069 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.760 -0.690 5.882 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -3.056 -0.418 6.819 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.639 -1.628 5.963 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.636 -1.532 4.810 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.182 -1.011 -0.026 0.00 0.00 -0.032 A ATOM 9 C LIG 1 1.467 -0.214 1.087 0.00 0.00 +0.005 A ATOM 10 C LIG 1 0.691 -0.306 2.244 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -0.395 -1.190 2.308 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -0.641 -2.027 1.212 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.141 -1.940 0.057 0.00 0.00 +0.005 A BRANCH 8 14 ATOM 14 C LIG 1 1.933 -0.800 -1.314 0.00 0.00 +0.141 C BRANCH 14 15 ATOM 15 N LIG 1 3.353 -1.077 -1.175 0.00 0.00 -0.186 NA ATOM 16 H LIG 1 3.661 -2.009 -0.916 0.00 0.00 +0.148 HD BRANCH 15 18 ATOM 17 O LIG 1 5.762 -0.700 -1.722 0.00 0.00 -0.153 OA ATOM 18 S LIG 1 4.473 -0.062 -1.868 0.00 0.00 +0.059 S ATOM 19 O LIG 1 4.228 1.274 -1.374 0.00 0.00 -0.153 OA BRANCH 18 20 ATOM 20 C LIG 1 4.033 -0.114 -3.588 0.00 0.00 +0.105 A ATOM 21 C LIG 1 4.416 -1.213 -4.361 0.00 0.00 +0.028 A ATOM 22 C LIG 1 4.072 -1.255 -5.711 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.357 -0.202 -6.284 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.991 0.901 -5.511 0.00 0.00 +0.002 A ATOM 25 C LIG 1 3.332 0.951 -4.160 0.00 0.00 +0.028 A ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -3.311 0.048 2.809 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.660 1.265 2.152 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -2.900 1.415 0.856 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.977 0.415 -0.126 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -2.265 0.518 -1.334 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -1.463 1.655 -1.567 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -0.746 1.754 -2.770 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -0.813 0.740 -3.727 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -1.601 -0.382 -3.497 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -1.398 2.660 -0.589 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -2.326 -0.491 -2.310 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.111 2.542 0.608 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 8