REMARK Name = BDB062793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.730 3.886 0.784 0.00 0.00 -0.194 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 4.274 0.566 0.019 0.00 0.00 +0.060 A ATOM 3 C LIG 1 4.575 1.422 1.110 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.725 2.530 1.373 0.00 0.00 +0.007 A ATOM 5 C LIG 1 4.035 3.365 2.473 0.00 0.00 +0.010 A ATOM 6 C LIG 1 5.142 3.131 3.289 0.00 0.00 +0.001 A ATOM 7 C LIG 1 5.974 2.056 3.026 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.617 2.770 0.517 0.00 0.00 +0.060 A ATOM 9 C LIG 1 2.364 1.929 -0.571 0.00 0.00 +0.027 A ATOM 10 C LIG 1 5.694 1.214 1.951 0.00 0.00 +0.010 A ATOM 11 C LIG 1 3.195 0.844 -0.827 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 5.180 -0.518 -0.307 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 4.457 -2.056 -0.506 0.00 0.00 +0.075 S ATOM 14 O LIG 1 4.498 -2.355 -1.927 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 3.220 -2.123 0.241 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 7.363 -4.865 1.625 0.00 0.00 +0.120 A ATOM 17 C LIG 1 6.932 -5.152 0.325 0.00 0.00 +0.047 A ATOM 18 C LIG 1 6.039 -4.305 -0.334 0.00 0.00 +0.032 A ATOM 19 C LIG 1 5.581 -3.158 0.317 0.00 0.00 +0.109 A ATOM 20 C LIG 1 5.985 -2.872 1.623 0.00 0.00 +0.032 A ATOM 21 C LIG 1 6.881 -3.725 2.274 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 8.764 -5.495 3.439 0.00 0.00 +0.277 C ATOM 23 O LIG 1 8.241 -5.775 2.146 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 6.237 -0.141 -1.286 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 7.371 -1.136 -1.405 0.00 0.00 +0.230 C ATOM 26 O LIG 1 8.291 -1.214 -0.597 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 7.311 -1.974 -2.484 0.00 0.00 -0.328 N ATOM 28 H LIG 1 6.396 -2.221 -2.857 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 8.003 -2.716 -2.486 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 30 ATOM 30 S LIG 1 0.385 3.539 1.795 0.00 0.00 +0.075 S ATOM 31 O LIG 1 0.792 2.602 2.820 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.214 4.802 2.177 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -0.773 2.709 0.729 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -0.777 1.316 0.649 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -1.708 0.671 -0.174 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -2.650 1.408 -0.898 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -2.654 2.805 -0.781 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -1.726 3.458 0.034 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -3.624 0.836 -1.741 0.00 0.00 -0.284 N ATOM 40 H LIG 1 -4.274 1.481 -2.168 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -3.811 -0.509 -2.031 0.00 0.00 +0.231 C ATOM 42 O LIG 1 -3.111 -1.436 -1.634 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.016 -0.754 -2.955 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 N LIG 1 -6.229 -1.071 -2.188 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 -7.285 -1.641 -3.030 0.00 0.00 +0.100 C ATOM 46 C LIG 1 -8.509 -2.127 -2.204 0.00 0.00 +0.100 C ATOM 47 N LIG 1 -8.792 -1.344 -0.991 0.00 0.00 -0.297 NA ATOM 48 C LIG 1 -8.272 0.019 -1.092 0.00 0.00 +0.100 C ATOM 49 C LIG 1 -6.746 0.056 -1.389 0.00 0.00 +0.100 C BRANCH 47 50 ATOM 50 C LIG 1 -10.157 -1.440 -0.458 0.00 0.00 +0.051 C ATOM 51 C LIG 1 -10.525 -2.892 -0.128 0.00 0.00 +0.024 C ATOM 52 C LIG 1 -11.242 -0.807 -1.337 0.00 0.00 +0.024 C ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 1.508 4.816 -0.355 0.00 0.00 +0.227 C BRANCH 53 54 ATOM 54 C LIG 1 1.065 6.214 0.024 0.00 0.00 +0.230 C ATOM 55 O LIG 1 0.253 6.853 -0.640 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 1.688 6.771 1.106 0.00 0.00 -0.328 N ATOM 57 H LIG 1 1.271 7.638 1.423 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 1.971 6.141 1.847 0.00 0.00 +0.145 HD ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 15