REMARK Name = BDB033149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.398 0.373 -0.427 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.468 1.203 0.307 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.322 0.573 -0.512 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.693 1.570 -1.077 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.710 0.837 -1.963 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.374 -0.304 -1.310 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.384 -1.239 -0.753 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.398 -0.575 0.208 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.446 0.170 -1.496 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.015 -0.461 1.213 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.112 -0.695 0.180 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.866 -1.954 -0.253 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.492 -2.960 0.374 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.309 -2.846 1.426 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.550 -1.582 1.820 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.369 0.755 1.731 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.852 1.546 -0.102 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.870 1.724 0.887 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.387 3.016 1.145 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.815 4.099 0.376 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.730 3.891 -0.648 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.133 4.932 -1.388 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.248 2.627 -0.902 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.400 -0.353 0.433 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.446 0.240 -0.421 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.027 -0.288 -1.452 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.724 1.251 2.395 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.352 0.398 1.296 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.348 1.210 0.465 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.695 -1.766 0.158 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -8.015 -2.746 1.257 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -9.054 -2.407 0.225 0.00 0.00 +0.024 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.382 0.102 -0.317 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.748 0.475 -0.946 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.648 0.923 0.088 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.459 -0.125 0.623 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.463 -0.631 -0.431 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.857 -0.594 -1.842 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.338 -0.674 -1.784 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.667 0.228 -0.394 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 8.540 1.200 -0.691 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 10.148 -0.409 -0.850 0.00 0.00 +0.032 S ATOM 43 O LIG 1 10.985 0.727 -1.166 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.900 -1.457 -1.816 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 10.733 -1.160 0.686 0.00 0.00 +0.142 C ATOM 46 C LIG 1 12.092 -1.815 0.453 0.00 0.00 +0.033 C ATOM 47 C LIG 1 10.807 -0.145 1.820 0.00 0.00 +0.033 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11