REMARK Name = BDB011848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 0.453 0.308 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.469 -0.659 -0.741 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.483 -0.513 -1.880 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.486 -1.936 -0.020 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.637 -2.340 0.705 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.603 -2.513 1.924 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.226 -2.338 0.565 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.907 -1.516 0.840 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.071 -2.219 1.267 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.124 -3.604 1.465 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.005 -4.370 1.234 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.003 -0.046 0.751 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.147 -3.743 0.783 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.004 0.882 0.460 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.247 2.091 0.322 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -3.581 1.726 0.247 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.236 1.649 -0.028 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.691 2.506 -0.088 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -4.234 0.723 0.540 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.235 3.119 0.041 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.496 4.220 0.796 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -6.535 3.842 -0.291 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -5.627 3.062 0.535 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -5.925 2.080 0.535 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -3.885 -2.583 -0.090 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -4.566 -4.168 0.332 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -5.190 -4.121 1.639 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -3.594 -5.191 -0.011 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -5.889 -4.319 -0.843 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.306 0.598 1.044 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 3.289 0.544 -0.112 0.00 0.00 -0.012 A ATOM 32 C LIG 1 4.688 0.950 0.131 0.00 0.00 +0.023 A ATOM 33 C LIG 1 5.610 0.871 -0.917 0.00 0.00 +0.143 A ATOM 34 C LIG 1 6.956 1.226 -0.771 0.00 0.00 +0.092 A ATOM 35 C LIG 1 7.410 1.684 0.461 0.00 0.00 +0.124 A ATOM 36 C LIG 1 6.507 1.781 1.521 0.00 0.00 +0.046 A ATOM 37 O LIG 1 5.231 0.432 -2.200 0.00 0.00 -0.422 OA ATOM 38 C LIG 1 3.924 0.086 -2.474 0.00 0.00 +0.338 A ATOM 39 O LIG 1 3.555 -0.270 -3.588 0.00 0.00 -0.245 OA ATOM 40 C LIG 1 5.162 1.421 1.361 0.00 0.00 +0.015 A ATOM 41 C LIG 1 2.971 0.152 -1.358 0.00 0.00 +0.098 A BRANCH 35 42 ATOM 42 O LIG 1 8.688 2.066 0.759 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 9.644 1.990 -0.292 0.00 0.00 +0.277 C ENDBRANCH 35 42 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8