REMARK Name = BDB004149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.866 1.869 0.716 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -0.953 1.210 1.482 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -0.002 1.470 1.254 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.463 2.691 -0.106 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.336 1.604 0.952 0.00 0.00 +0.126 C BRANCH 5 10 ATOM 6 C LIG 1 -2.998 -1.853 -2.623 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -3.294 -0.422 -2.279 0.00 0.00 +0.119 C ATOM 8 N LIG 1 -4.347 0.035 -1.480 0.00 0.00 -0.259 N ATOM 9 C LIG 1 -4.191 1.489 -1.545 0.00 0.00 +0.206 C ATOM 10 C LIG 1 -4.212 2.192 -0.161 0.00 0.00 +0.155 C ATOM 11 N LIG 1 -5.606 2.380 0.275 0.00 0.00 -0.275 NA ATOM 12 C LIG 1 -6.465 1.428 0.353 0.00 0.00 +0.076 C ATOM 13 C LIG 1 -6.151 -0.006 0.255 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -6.705 -1.003 1.181 0.00 0.00 -0.029 A ATOM 15 C LIG 1 -7.524 -0.701 2.404 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.381 -2.288 0.797 0.00 0.00 -0.008 A ATOM 17 C LIG 1 -6.797 -3.581 1.421 0.00 0.00 +0.052 C ATOM 18 S LIG 1 -5.351 -2.299 -0.541 0.00 0.00 -0.078 S ATOM 19 N LIG 1 -2.971 1.725 -2.337 0.00 0.00 -0.245 N ATOM 20 H LIG 1 -2.265 2.242 -1.800 0.00 0.00 +0.170 HD ATOM 21 C LIG 1 -5.237 -0.580 -0.638 0.00 0.00 +0.084 A ATOM 22 N LIG 1 -2.480 0.506 -2.747 0.00 0.00 -0.174 NA BRANCH 12 23 ATOM 23 C LIG 1 -7.895 1.829 0.558 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.937 1.155 -0.093 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.260 1.570 0.092 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.539 2.664 0.911 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -12.168 3.171 1.138 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -9.506 3.353 1.544 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -8.184 2.941 1.361 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 -1.157 0.061 2.342 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -1.181 -1.265 1.575 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 0.204 -1.842 1.234 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 1.115 -0.984 0.352 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.564 -0.761 -1.062 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 1.211 0.421 -1.790 0.00 0.00 +0.035 C BRANCH 35 36 ATOM 36 C LIG 1 2.702 0.298 -1.990 0.00 0.00 -0.047 A ATOM 37 C LIG 1 3.229 -0.647 -2.883 0.00 0.00 +0.005 A ATOM 38 C LIG 1 4.608 -0.740 -3.088 0.00 0.00 +0.029 A ATOM 39 C LIG 1 5.464 0.110 -2.386 0.00 0.00 +0.106 A ATOM 40 C LIG 1 4.955 1.063 -1.499 0.00 0.00 +0.029 A ATOM 41 C LIG 1 3.577 1.153 -1.304 0.00 0.00 +0.005 A BRANCH 39 42 ATOM 42 S LIG 1 7.220 0.032 -2.636 0.00 0.00 +0.061 S ATOM 43 O LIG 1 7.507 -0.969 -3.643 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 7.689 1.393 -2.774 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 N LIG 1 7.767 -0.595 -1.123 0.00 0.00 -0.168 NA ATOM 46 C LIG 1 7.431 -2.029 -0.939 0.00 0.00 +0.132 C BRANCH 45 47 ATOM 47 C LIG 1 9.192 -0.207 -0.798 0.00 0.00 +0.165 C ATOM 48 C LIG 1 10.044 -1.266 -0.099 0.00 0.00 +0.238 C ATOM 49 O LIG 1 10.993 -1.816 -0.656 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 9.658 -1.696 1.146 0.00 0.00 -0.255 N ATOM 51 H LIG 1 10.099 -2.596 1.315 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 9.904 -0.995 2.292 0.00 0.00 +0.219 C ATOM 53 O LIG 1 10.406 -1.591 3.247 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 9.644 0.487 2.362 0.00 0.00 +0.096 C ATOM 55 C LIG 1 8.619 1.027 1.384 0.00 0.00 +0.011 C ATOM 56 C LIG 1 9.190 1.119 -0.028 0.00 0.00 +0.030 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 13