REMARK Name = BDB034069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 0.704 1.820 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.240 2.088 2.150 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.685 2.710 3.432 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -1.149 4.159 3.352 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.226 4.490 1.861 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.962 3.182 1.116 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -1.327 0.106 0.561 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.643 -0.258 0.712 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.148 0.022 1.548 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.717 -0.031 -0.500 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.458 -0.709 -0.410 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -4.783 0.077 -0.350 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -5.511 0.082 -1.519 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -5.297 -0.613 -2.226 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -5.179 0.621 0.682 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.840 0.701 -1.588 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 -7.810 -0.345 -1.007 0.00 0.00 +0.231 C ATOM 18 O LIG 1 -8.346 -1.234 -1.660 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -7.945 -0.298 0.354 0.00 0.00 -0.328 N ATOM 20 H LIG 1 -8.439 -1.066 0.788 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -7.215 0.155 0.903 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -7.157 1.071 -3.044 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C LIG 1 -8.305 2.078 -3.268 0.00 0.00 -0.015 C ATOM 24 C LIG 1 -8.053 3.419 -2.577 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -9.675 1.529 -2.876 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.737 -2.218 -0.337 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -2.471 -3.061 -0.528 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.720 -4.570 -0.429 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -3.577 -5.120 -1.570 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -3.690 -6.571 -1.486 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -2.761 -6.991 -1.530 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -4.076 -6.836 -0.580 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 1.686 0.202 2.459 0.00 0.00 +0.234 C ATOM 34 N LIG 1 0.773 0.726 1.577 0.00 0.00 -0.302 N ATOM 35 H LIG 1 1.062 0.937 0.625 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.373 -0.259 3.557 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.132 0.166 1.938 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 4.446 1.402 3.614 0.00 0.00 +0.213 C ATOM 39 N LIG 1 4.016 0.191 3.107 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.833 -0.527 3.802 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.279 2.472 3.040 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 5.709 2.575 5.453 0.00 0.00 +0.013 C ATOM 43 C LIG 1 5.141 1.259 4.954 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 3.299 -1.111 1.110 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 C LIG 1 4.541 -1.062 0.277 0.00 0.00 +0.082 A ATOM 46 S LIG 1 5.942 -1.937 0.740 0.00 0.00 -0.072 S ATOM 47 C LIG 1 6.764 -1.360 -0.660 0.00 0.00 +0.039 A ATOM 48 C LIG 1 5.903 -0.534 -1.382 0.00 0.00 +0.078 A ATOM 49 C LIG 1 6.373 0.055 -2.571 0.00 0.00 +0.029 A ATOM 50 C LIG 1 7.680 -0.197 -3.005 0.00 0.00 +0.006 A ATOM 51 C LIG 1 8.540 -1.027 -2.276 0.00 0.00 -0.044 A ATOM 52 C LIG 1 8.078 -1.622 -1.087 0.00 0.00 +0.021 A ATOM 53 N LIG 1 4.638 -0.373 -0.839 0.00 0.00 -0.244 NA BRANCH 51 54 ATOM 54 C LIG 1 9.952 -1.273 -2.783 0.00 0.00 +0.013 C ATOM 55 C LIG 1 10.171 -2.745 -3.140 0.00 0.00 +0.012 C ATOM 56 C LIG 1 11.004 -0.794 -1.778 0.00 0.00 +0.012 C ENDBRANCH 51 54 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 20