REMARK Name = BDB007699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -0.139 2.033 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.526 1.138 1.797 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.148 1.644 1.005 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.696 -0.982 2.656 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.449 0.106 0.636 0.00 0.00 +0.120 A ATOM 6 N LIG 1 3.712 -1.182 0.362 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 2.778 -2.114 0.654 0.00 0.00 +0.113 A ATOM 8 C LIG 1 1.549 -1.819 1.202 0.00 0.00 +0.033 A ATOM 9 C LIG 1 1.263 -0.482 1.451 0.00 0.00 +0.041 A ATOM 10 C LIG 1 2.226 0.491 1.175 0.00 0.00 +0.056 A BRANCH 5 11 ATOM 11 N LIG 1 4.377 1.108 0.345 0.00 0.00 -0.325 N ATOM 12 H LIG 1 4.478 1.716 1.154 0.00 0.00 +0.148 HD BRANCH 11 15 ATOM 13 N LIG 1 7.576 -0.664 -0.491 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 6.595 -0.162 0.529 0.00 0.00 +0.131 C ATOM 15 C LIG 1 5.681 0.794 -0.244 0.00 0.00 +0.089 C ATOM 16 C LIG 1 5.637 0.186 -1.634 0.00 0.00 +0.040 C ATOM 17 C LIG 1 7.086 -0.237 -1.836 0.00 0.00 +0.111 C BRANCH 13 19 ATOM 18 C LIG 1 10.048 -1.379 -1.306 0.00 0.00 +0.215 C ATOM 19 S LIG 1 9.198 -0.352 -0.124 0.00 0.00 +0.029 S ATOM 20 O LIG 1 9.458 -0.878 1.198 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 9.454 1.038 -0.435 0.00 0.00 -0.158 OA ENDBRANCH 13 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 C LIG 1 -1.885 1.505 2.167 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -2.899 1.031 1.118 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -2.657 1.738 -0.112 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.505 1.675 -0.600 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.345 1.309 1.578 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.326 1.060 0.495 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.461 -0.389 0.216 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.589 -0.726 -0.737 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.647 0.173 -0.956 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.692 -0.176 -1.822 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.701 -1.422 -2.447 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.666 -2.325 -2.218 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.621 1.533 -0.309 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.616 -1.981 -1.365 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.645 1.601 0.873 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9