REMARK Name = BDB009699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.044 -0.540 0.598 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.034 -1.866 -0.067 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.363 -2.551 0.002 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.554 -1.581 -0.112 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.216 -0.112 -0.416 0.00 0.00 +0.053 C ATOM 6 C LIG 1 0.837 0.136 -1.888 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.031 0.337 0.453 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.001 1.476 0.921 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.094 -2.844 0.458 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.129 -3.238 1.808 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.094 -4.140 2.262 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.027 -4.662 1.371 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.214 -5.775 1.929 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.004 -4.292 0.028 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.041 -3.389 -0.427 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.480 -3.723 -0.973 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.479 -5.038 -0.478 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.557 -6.124 -1.351 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.544 -7.726 -0.723 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.639 -5.922 -2.725 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.644 -4.624 -3.230 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.562 -3.532 -2.361 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.324 0.024 1.139 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -3.530 0.360 3.374 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.191 0.309 2.653 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.803 1.268 0.333 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -4.292 1.319 0.238 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 -4.850 0.490 -0.848 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 -4.998 2.863 0.408 0.00 0.00 +0.034 S ATOM 30 O LIG 1 -6.429 2.708 0.257 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 -4.436 3.486 1.586 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.470 3.830 -1.044 0.00 0.00 +0.148 C ATOM 33 C LIG 1 -4.498 5.320 -0.829 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -3.182 4.591 -0.887 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.423 0.798 -0.040 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.737 0.523 -0.750 0.00 0.00 +0.214 C ATOM 37 N LIG 1 4.769 1.291 -0.263 0.00 0.00 -0.314 N ATOM 38 H LIG 1 4.555 2.119 0.285 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.877 -0.285 -1.661 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 6.075 1.293 -0.896 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 7.069 2.169 -0.113 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 N LIG 1 6.526 3.506 0.226 0.00 0.00 -0.307 NA ATOM 43 C LIG 1 6.372 4.341 -0.969 0.00 0.00 +0.104 C ATOM 44 C LIG 1 7.416 4.176 1.180 0.00 0.00 +0.104 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 13