REMARK Name = BDB051730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.630 -3.337 0.969 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -1.267 -3.316 0.612 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.266 -4.410 0.442 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.957 -3.922 -0.374 0.00 0.00 +0.043 C ATOM 5 C LIG 1 1.383 -2.518 -0.028 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.465 -1.560 0.377 0.00 0.00 +0.098 A ATOM 7 N LIG 1 0.792 -0.312 0.735 0.00 0.00 -0.213 NA ATOM 8 C LIG 1 2.082 0.026 0.626 0.00 0.00 +0.216 A ATOM 9 N LIG 1 3.034 -0.805 0.182 0.00 0.00 -0.223 NA ATOM 10 C LIG 1 2.671 -2.064 -0.129 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -0.920 -1.978 0.530 0.00 0.00 +0.097 A ATOM 12 N LIG 1 -2.091 -1.261 0.677 0.00 0.00 -0.230 N ATOM 13 N LIG 1 -3.114 -2.083 1.073 0.00 0.00 -0.161 NA ENDROOT BRANCH 12 14 ATOM 14 C LIG 1 -2.395 0.107 0.402 0.00 0.00 +0.066 A ATOM 15 C LIG 1 -1.626 0.869 -0.487 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -1.960 2.202 -0.748 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -3.082 2.766 -0.135 0.00 0.00 +0.105 A ATOM 18 C LIG 1 -3.869 2.017 0.740 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.532 0.685 0.996 0.00 0.00 +0.030 A BRANCH 17 20 ATOM 20 S LIG 1 -3.487 4.460 -0.463 0.00 0.00 +0.056 S ATOM 21 O LIG 1 -2.271 5.166 -0.788 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 -4.407 4.919 0.552 0.00 0.00 -0.153 OA BRANCH 20 23 ATOM 23 N LIG 1 -4.401 4.320 -1.871 0.00 0.00 -0.204 NA ATOM 24 H LIG 1 -4.383 3.383 -2.272 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 -5.354 4.633 -1.677 0.00 0.00 +0.144 HD ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 12 14 BRANCH 1 29 ATOM 26 N LIG 1 -4.760 -4.213 1.584 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -5.382 -4.951 1.871 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -5.016 -3.239 1.693 0.00 0.00 +0.145 HD ATOM 29 C LIG 1 -3.469 -4.512 1.247 0.00 0.00 +0.262 C ATOM 30 O LIG 1 -3.070 -5.670 1.193 0.00 0.00 -0.269 OA ENDBRANCH 1 29 BRANCH 8 31 ATOM 31 N LIG 1 2.374 1.321 0.995 0.00 0.00 -0.311 N ATOM 32 H LIG 1 1.489 1.810 1.070 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.442 2.077 0.362 0.00 0.00 +0.073 C ATOM 34 C LIG 1 3.330 2.171 -1.163 0.00 0.00 +0.022 C ATOM 35 C LIG 1 4.776 2.268 -1.628 0.00 0.00 +0.002 C ATOM 36 C LIG 1 5.510 1.326 -0.686 0.00 0.00 +0.002 C ATOM 37 C LIG 1 4.856 1.567 0.672 0.00 0.00 +0.022 C ENDBRANCH 31 33 ENDBRANCH 8 31 TORSDOF 6