REMARK Name = BDB061668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.514 -1.689 0.520 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.648 -2.426 1.263 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.413 -3.182 2.211 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.952 -2.239 0.938 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.556 -2.849 1.480 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.563 -1.377 -0.089 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -4.464 -0.313 0.560 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -5.119 0.985 -0.548 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -3.605 1.956 -0.907 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.888 2.531 0.300 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -1.483 2.493 0.409 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -0.806 3.073 1.492 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.536 3.700 2.498 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.925 3.763 2.409 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.671 1.841 -0.633 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.321 2.459 -1.631 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.494 0.506 -0.479 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.593 3.203 1.314 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -0.597 -0.179 0.800 0.00 0.00 +0.264 C ENDROOT BRANCH 6 20 ATOM 20 C LIG 1 -4.213 -2.227 -1.208 0.00 0.00 +0.236 C ATOM 21 N LIG 1 -5.256 -3.113 -0.943 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -5.836 -3.808 -2.089 0.00 0.00 +0.131 C ATOM 23 C LIG 1 -6.075 -3.143 0.261 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -3.754 -2.106 -2.352 0.00 0.00 -0.274 OA ENDBRANCH 6 20 BRANCH 1 26 ATOM 25 C LIG 1 2.028 -2.081 0.577 0.00 0.00 +0.234 C ATOM 26 N LIG 1 0.746 -2.287 0.986 0.00 0.00 -0.300 N ATOM 27 H LIG 1 0.681 -2.821 1.847 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.942 -2.586 1.238 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 29 C LIG 1 3.356 0.753 0.164 0.00 0.00 +0.249 C ATOM 30 N LIG 1 3.461 -0.428 -0.546 0.00 0.00 -0.286 N ATOM 31 C LIG 1 2.297 -1.288 -0.715 0.00 0.00 +0.162 C ATOM 32 C LIG 1 2.677 -2.226 -1.864 0.00 0.00 +0.033 C ATOM 33 C LIG 1 4.202 -2.280 -1.797 0.00 0.00 +0.021 C ATOM 34 C LIG 1 4.580 -0.870 -1.367 0.00 0.00 +0.109 C ATOM 35 O LIG 1 2.331 1.097 0.758 0.00 0.00 -0.270 OA BRANCH 29 40 ATOM 36 C LIG 1 7.988 2.355 1.610 0.00 0.00 +0.051 C ATOM 37 C LIG 1 6.669 2.285 0.918 0.00 0.00 -0.012 A ATOM 38 S LIG 1 6.203 3.513 -0.172 0.00 0.00 -0.086 S ATOM 39 C LIG 1 4.691 2.767 -0.507 0.00 0.00 +0.108 A ATOM 40 C LIG 1 4.550 1.585 0.204 0.00 0.00 +0.058 A ATOM 41 C LIG 1 5.697 1.318 1.029 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 3.794 3.418 -1.443 0.00 0.00 +0.344 C ATOM 43 O LIG 1 3.931 4.511 -1.980 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 2.717 2.654 -1.722 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 2.136 3.199 -2.290 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 29 40 ENDBRANCH 25 31 ENDBRANCH 1 26 TORSDOF 6