REMARK Name = BDB063791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.084 -1.909 -0.037 0.00 0.00 -0.207 NA ATOM 2 H LIG 1 -0.402 -2.436 -0.766 0.00 0.00 +0.145 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.327 -2.134 0.961 0.00 0.00 +0.070 C ATOM 4 S LIG 1 -1.895 -2.997 1.416 0.00 0.00 -0.080 S ATOM 5 C LIG 1 -0.855 -1.549 1.022 0.00 0.00 +0.229 C ATOM 6 N LIG 1 -1.748 -0.520 0.493 0.00 0.00 -0.243 N ATOM 7 C LIG 1 -1.178 0.740 0.279 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.127 1.108 0.806 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.107 -0.881 0.515 0.00 0.00 +0.030 C ATOM 10 C LIG 1 -4.195 0.093 0.167 0.00 0.00 +0.062 C BRANCH 7 11 ATOM 11 C LIG 1 -1.766 1.661 -0.713 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.958 1.240 -2.034 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.460 2.137 -2.977 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.748 3.452 -2.605 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.524 3.878 -1.294 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.021 2.987 -0.347 0.00 0.00 +0.013 A ENDBRANCH 7 11 BRANCH 3 18 ATOM 17 C LIG 1 -4.807 -4.219 0.690 0.00 0.00 +0.092 C ATOM 18 C LIG 1 -4.647 -2.796 1.161 0.00 0.00 +0.168 C ATOM 19 O LIG 1 -5.575 -2.202 1.708 0.00 0.00 -0.292 OA ENDBRANCH 3 18 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 1.223 -2.611 0.406 0.00 0.00 -0.123 NA ATOM 21 H LIG 1 1.074 -3.555 0.785 0.00 0.00 +0.168 HD BRANCH 20 22 ATOM 22 S LIG 1 2.438 -2.624 -0.814 0.00 0.00 +0.071 S ATOM 23 O LIG 1 1.854 -2.272 -2.091 0.00 0.00 -0.152 OA ATOM 24 O LIG 1 3.152 -3.870 -0.626 0.00 0.00 -0.152 OA BRANCH 22 25 ATOM 25 C LIG 1 3.487 -1.296 -0.285 0.00 0.00 +0.109 A ATOM 26 C LIG 1 2.917 -0.033 -0.102 0.00 0.00 +0.056 A ATOM 27 C LIG 1 3.703 1.008 0.374 0.00 0.00 +0.068 A ATOM 28 C LIG 1 5.063 0.804 0.626 0.00 0.00 +0.066 A ATOM 29 N LIG 1 5.845 1.862 1.093 0.00 0.00 -0.316 N ATOM 30 H LIG 1 6.832 1.741 1.272 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 5.341 3.123 1.338 0.00 0.00 +0.314 A ATOM 32 C LIG 1 3.824 3.335 1.093 0.00 0.00 +0.314 A ATOM 33 O LIG 1 3.289 4.413 1.317 0.00 0.00 -0.262 OA ATOM 34 O LIG 1 6.059 4.031 1.737 0.00 0.00 -0.262 OA ATOM 35 C LIG 1 5.638 -0.452 0.419 0.00 0.00 +0.030 A ATOM 36 N LIG 1 3.119 2.253 0.615 0.00 0.00 -0.316 N ATOM 37 H LIG 1 2.119 2.381 0.490 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 4.844 -1.513 -0.031 0.00 0.00 +0.031 A ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 6