REMARK Name = BDB011876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.920 -0.143 -0.794 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.687 1.154 -1.087 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.165 1.172 -2.549 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.938 2.404 -0.790 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.562 3.641 -0.519 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -0.957 4.712 -0.556 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.462 2.388 -1.113 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.371 1.565 -0.404 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.744 1.687 -0.689 0.00 0.00 +0.025 A ATOM 10 C LIG 1 3.208 2.566 -1.669 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.310 3.357 -2.372 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.941 0.670 0.630 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.948 3.275 -2.089 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.255 -0.038 0.579 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -0.753 -0.607 1.557 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -1.785 -2.299 -1.685 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.819 -1.304 -0.733 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -2.167 -1.534 0.195 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.127 -2.207 -2.721 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -2.649 -3.536 -1.354 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -1.706 -4.725 -1.159 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -4.527 -4.824 -2.257 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.618 -3.707 -2.453 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.101 -3.822 -3.328 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -3.027 3.594 -0.183 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -3.615 5.060 0.625 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -5.065 4.938 0.647 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -2.900 5.229 1.876 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -3.245 6.434 -0.448 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 1.777 0.482 1.814 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 2.622 -0.789 1.933 0.00 0.00 +0.023 A ATOM 32 C LIG 1 3.318 -1.006 3.172 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.096 -2.180 3.303 0.00 0.00 +0.072 A ATOM 34 C LIG 1 4.781 -2.425 4.486 0.00 0.00 +0.028 A ATOM 35 C LIG 1 4.731 -1.544 5.565 0.00 0.00 +0.002 A ATOM 36 C LIG 1 3.979 -0.386 5.462 0.00 0.00 +0.001 A ATOM 37 N LIG 1 4.212 -3.086 2.328 0.00 0.00 -0.251 NA ATOM 38 C LIG 1 3.557 -2.856 1.169 0.00 0.00 +0.157 A ATOM 39 C LIG 1 3.283 -0.119 4.282 0.00 0.00 +0.010 A ATOM 40 C LIG 1 2.764 -1.745 0.908 0.00 0.00 +0.143 A BRANCH 40 41 ATOM 41 O LIG 1 2.132 -1.530 -0.284 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 2.255 -2.514 -1.305 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8