REMARK Name = BDB063966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.783 -2.544 -2.491 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 0.892 -1.536 -1.823 0.00 0.00 +0.269 C ATOM 3 C LIG 1 2.115 -0.930 -1.231 0.00 0.00 +0.130 C ATOM 4 C LIG 1 3.327 -1.470 -1.404 0.00 0.00 +0.041 C ATOM 5 N LIG 1 1.769 0.216 -0.547 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 0.482 0.314 -0.698 0.00 0.00 +0.187 C ATOM 7 N LIG 1 -0.080 -0.675 -1.428 0.00 0.00 -0.253 N ATOM 8 H LIG 1 -1.048 -0.810 -1.653 0.00 0.00 +0.158 HD ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 4.602 -0.951 -0.882 0.00 0.00 -0.022 A ATOM 10 C LIG 1 4.702 -0.342 0.378 0.00 0.00 +0.025 A ATOM 11 C LIG 1 5.961 0.100 0.824 0.00 0.00 +0.039 A ATOM 12 C LIG 1 7.115 -0.063 0.056 0.00 0.00 +0.078 A ATOM 13 N LIG 1 8.283 0.421 0.625 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 8.012 0.937 1.801 0.00 0.00 +0.157 A ATOM 15 C LIG 1 7.007 -0.691 -1.199 0.00 0.00 +0.029 A ATOM 16 S LIG 1 6.377 0.882 2.303 0.00 0.00 -0.075 S ATOM 17 C LIG 1 5.756 -1.132 -1.652 0.00 0.00 +0.010 A ENDBRANCH 4 9 BRANCH 6 18 ATOM 18 N LIG 1 -0.240 1.328 -0.160 0.00 0.00 -0.314 N ATOM 19 H LIG 1 0.351 2.064 0.222 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -1.561 1.766 -0.586 0.00 0.00 +0.135 C BRANCH 20 21 ATOM 21 C LIG 1 -2.650 1.001 0.186 0.00 0.00 +0.136 C BRANCH 21 22 ATOM 22 O LIG 1 -2.425 1.188 1.591 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -1.497 0.926 1.745 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -4.048 1.519 -0.187 0.00 0.00 +0.068 C BRANCH 24 25 ATOM 25 C LIG 1 -5.135 0.510 0.108 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -5.516 0.243 1.430 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.513 -0.694 1.705 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.138 -1.374 0.662 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.768 -1.117 -0.656 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.771 -0.180 -0.934 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 7