REMARK Name = BDB059934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.359 -1.345 -0.164 0.00 0.00 +0.122 A ATOM 2 C LIG 1 1.404 -1.038 1.192 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.381 -0.283 1.779 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.710 0.167 1.023 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -0.762 -0.167 -0.333 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.259 -0.923 -0.914 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.307 -2.003 -0.892 0.00 0.00 -0.477 OA BRANCH 7 8 ATOM 8 C LIG 1 3.619 -2.259 -0.383 0.00 0.00 +0.181 C ATOM 9 C LIG 1 4.450 -2.610 -1.635 0.00 0.00 +0.065 C ATOM 10 C LIG 1 3.605 -3.498 0.522 0.00 0.00 +0.065 C BRANCH 8 13 ATOM 11 N LIG 1 4.077 0.186 -0.297 0.00 0.00 -0.182 N ATOM 12 H LIG 1 3.402 0.259 -1.056 0.00 0.00 +0.177 HD ATOM 13 C LIG 1 4.360 -1.065 0.277 0.00 0.00 +0.275 C ATOM 14 O LIG 1 5.156 -1.203 1.197 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 S LIG 1 4.500 1.648 0.354 0.00 0.00 +0.074 S ATOM 16 O LIG 1 4.201 1.643 1.769 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 3.928 2.651 -0.521 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 9.033 1.798 -0.244 0.00 0.00 +0.033 A ATOM 19 C LIG 1 8.168 2.056 -1.311 0.00 0.00 +0.025 A ATOM 20 C LIG 1 6.781 2.008 -1.129 0.00 0.00 +0.030 A ATOM 21 C LIG 1 6.258 1.687 0.125 0.00 0.00 +0.109 A ATOM 22 C LIG 1 7.107 1.438 1.202 0.00 0.00 +0.030 A ATOM 23 C LIG 1 8.491 1.494 1.014 0.00 0.00 +0.025 A BRANCH 18 26 ATOM 24 C LIG 1 12.681 2.035 -1.199 0.00 0.00 +0.109 C ATOM 25 C LIG 1 11.198 2.059 -1.476 0.00 0.00 +0.214 C ATOM 26 N LIG 1 10.438 1.831 -0.343 0.00 0.00 -0.286 N ATOM 27 H LIG 1 10.945 1.650 0.513 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 10.783 2.238 -2.616 0.00 0.00 -0.276 OA ENDBRANCH 18 26 ENDBRANCH 15 21 ENDBRANCH 11 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 29 ATOM 29 C LIG 1 -1.781 1.026 1.659 0.00 0.00 +0.076 C BRANCH 29 30 ATOM 30 C LIG 1 -3.172 0.380 1.676 0.00 0.00 +0.233 C BRANCH 30 31 ATOM 31 O LIG 1 -3.774 0.529 0.387 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.085 0.163 0.261 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -5.654 0.461 -0.981 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -6.994 0.160 -1.238 0.00 0.00 +0.033 A ATOM 35 C LIG 1 -7.785 -0.437 -0.253 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -7.204 -0.759 0.980 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -5.862 -0.459 1.238 0.00 0.00 +0.048 A BRANCH 35 38 ATOM 38 N LIG 1 -9.132 -0.735 -0.527 0.00 0.00 -0.149 NA ATOM 39 N LIG 1 -9.877 0.061 0.087 0.00 0.00 -0.149 NA BRANCH 39 40 ATOM 40 C LIG 1 -11.225 -0.195 -0.219 0.00 0.00 +0.086 A ATOM 41 C LIG 1 -11.930 0.699 -1.032 0.00 0.00 +0.029 A ATOM 42 C LIG 1 -13.280 0.484 -1.318 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -13.938 -0.624 -0.781 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -13.247 -1.517 0.037 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -11.897 -1.300 0.320 0.00 0.00 +0.029 A ENDBRANCH 39 40 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 12