REMARK Name = BDB047992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.526 -0.127 0.870 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.589 0.877 0.960 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.613 -0.574 0.123 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.415 0.392 -0.342 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -3.510 0.061 -1.079 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -4.329 1.123 -1.543 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -5.704 1.130 -1.234 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -6.534 0.075 -1.628 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -6.072 -1.038 -2.490 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -4.855 -1.693 -2.270 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -4.664 -2.950 -2.992 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -6.877 -1.432 -3.341 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -7.908 0.080 -1.305 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -8.477 1.117 -0.561 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -9.944 1.121 -0.253 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -7.662 2.175 -0.173 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -6.301 2.178 -0.503 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -3.638 2.416 -1.541 0.00 0.00 +0.151 C ATOM 19 C LIG 1 -3.802 -1.264 -1.399 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -2.893 -2.174 -0.879 0.00 0.00 +0.144 A ATOM 21 N LIG 1 -1.819 -1.865 -0.126 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 24 ATOM 22 C LIG 1 2.500 -0.593 2.945 0.00 0.00 +0.107 A ATOM 23 C LIG 1 1.476 0.004 2.197 0.00 0.00 +0.051 A ATOM 24 C LIG 1 0.443 -0.770 1.649 0.00 0.00 +0.035 A ATOM 25 C LIG 1 0.482 -2.153 1.864 0.00 0.00 +0.023 A ATOM 26 C LIG 1 1.488 -2.746 2.637 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.496 -1.965 3.191 0.00 0.00 +0.028 A BRANCH 22 28 ATOM 28 S LIG 1 3.780 0.425 3.643 0.00 0.00 +0.061 S ATOM 29 O LIG 1 4.281 -0.249 4.822 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 3.267 1.777 3.718 0.00 0.00 -0.153 OA BRANCH 28 35 ATOM 31 C LIG 1 7.653 -0.169 -0.829 0.00 0.00 +0.215 C ATOM 32 N LIG 1 6.797 0.090 0.231 0.00 0.00 -0.299 N ATOM 33 C LIG 1 7.007 -0.666 1.474 0.00 0.00 +0.125 C ATOM 34 C LIG 1 5.703 -0.899 2.251 0.00 0.00 +0.128 C ATOM 35 N LIG 1 4.998 0.398 2.462 0.00 0.00 -0.174 NA ATOM 36 C LIG 1 4.700 1.074 1.171 0.00 0.00 +0.128 C ATOM 37 C LIG 1 6.002 1.317 0.391 0.00 0.00 +0.125 C ATOM 38 O LIG 1 8.467 -1.095 -0.800 0.00 0.00 -0.276 OA BRANCH 31 40 ATOM 39 C LIG 1 8.392 1.982 -1.894 0.00 0.00 +0.013 C ATOM 40 C LIG 1 7.579 0.713 -2.062 0.00 0.00 +0.092 C ENDBRANCH 31 40 ENDBRANCH 28 35 ENDBRANCH 22 28 ENDBRANCH 1 24 TORSDOF 5