REMARK Name = BDB060213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.038 0.361 0.324 0.00 0.00 -0.202 N ATOM 2 C LIG 1 2.045 -0.082 1.258 0.00 0.00 +0.056 A ATOM 3 C LIG 1 2.259 -0.508 2.557 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.167 -0.980 3.284 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.111 -1.021 2.705 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.323 -0.567 1.397 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.781 -0.134 0.671 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.831 0.398 -0.722 0.00 0.00 +0.059 C ATOM 9 C LIG 1 2.338 0.510 -0.995 0.00 0.00 +0.136 C ENDROOT BRANCH 1 10 ATOM 10 S LIG 1 3.972 1.705 0.823 0.00 0.00 +0.075 S ATOM 11 O LIG 1 3.151 2.891 0.690 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 4.661 1.395 2.059 0.00 0.00 -0.150 OA BRANCH 10 15 ATOM 13 C LIG 1 7.075 0.689 -1.556 0.00 0.00 +0.122 A ATOM 14 C LIG 1 6.098 0.672 -0.564 0.00 0.00 +0.074 A ATOM 15 C LIG 1 5.222 1.759 -0.443 0.00 0.00 +0.112 A ATOM 16 C LIG 1 5.317 2.866 -1.288 0.00 0.00 +0.029 A ATOM 17 C LIG 1 6.295 2.878 -2.280 0.00 0.00 +0.005 A ATOM 18 C LIG 1 7.164 1.792 -2.413 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 8.005 -1.398 -0.897 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.991 -0.297 -1.798 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 6 21 ATOM 21 N LIG 1 -1.610 -0.667 0.739 0.00 0.00 -0.192 N BRANCH 21 22 ATOM 22 S LIG 1 -2.885 0.133 1.575 0.00 0.00 +0.076 S ATOM 23 O LIG 1 -3.276 -0.741 2.659 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -2.505 1.505 1.830 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.225 0.183 0.361 0.00 0.00 +0.115 A ATOM 26 C LIG 1 -5.520 -0.282 0.700 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -5.948 -0.686 2.088 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -6.498 -0.368 -0.310 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.238 0.048 -1.616 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -7.290 -0.076 -2.680 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.976 0.557 -1.923 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -3.967 0.662 -0.947 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -2.661 1.263 -1.393 0.00 0.00 +0.046 C ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C LIG 1 -1.909 -2.016 0.188 0.00 0.00 +0.251 C BRANCH 34 35 ATOM 35 C LIG 1 -2.482 -3.068 1.110 0.00 0.00 +0.324 C ATOM 36 O LIG 1 -1.825 -3.679 1.942 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.797 -3.329 0.911 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -4.256 -2.768 0.257 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 21 34 ENDBRANCH 6 21 TORSDOF 9