REMARK Name = BDB004175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.999 -0.499 -1.030 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -3.192 -0.695 0.068 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -3.681 -0.869 0.944 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -3.673 -0.777 -2.181 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.349 0.118 -0.724 0.00 0.00 +0.122 C BRANCH 5 14 ATOM 6 C LIG 1 -12.664 -2.308 1.627 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -11.275 -1.803 1.395 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -10.819 -0.929 0.417 0.00 0.00 -0.033 A ATOM 9 C LIG 1 -11.721 -0.402 -0.659 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -9.391 -0.631 0.586 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -8.488 0.328 -0.162 0.00 0.00 +0.118 C ATOM 12 N LIG 1 -7.718 -0.513 -1.062 0.00 0.00 -0.296 NA ATOM 13 H LIG 1 -7.505 0.000 -1.915 0.00 0.00 +0.123 HD ATOM 14 C LIG 1 -6.431 -0.960 -0.484 0.00 0.00 +0.132 C ATOM 15 C LIG 1 -6.412 -1.394 0.972 0.00 0.00 +0.156 A ATOM 16 N LIG 1 -7.488 -1.661 1.828 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -6.861 -2.114 2.995 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -7.511 -2.500 4.273 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -5.554 -2.073 2.850 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -5.279 -1.626 1.607 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -8.856 -1.478 1.551 0.00 0.00 +0.093 A ATOM 22 S LIG 1 -10.015 -2.381 2.377 0.00 0.00 -0.075 S BRANCH 11 23 ATOM 23 C LIG 1 -9.283 1.463 -0.788 0.00 0.00 -0.026 A ATOM 24 C LIG 1 -9.531 1.576 -2.169 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -10.229 2.672 -2.687 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.686 3.674 -1.835 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -11.545 5.018 -2.478 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.454 3.589 -0.467 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.756 2.495 0.052 0.00 0.00 +0.007 A ENDBRANCH 11 23 ENDBRANCH 5 14 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 -1.888 -1.320 -0.045 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -0.751 -0.297 -0.059 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -0.621 0.428 -1.401 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 0.428 1.546 -1.412 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 1.868 1.086 -1.150 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 2.318 1.367 0.290 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 3.753 0.918 0.581 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 4.802 1.697 -0.206 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 N LIG 1 6.148 1.343 0.206 0.00 0.00 -0.311 N ATOM 39 H LIG 1 6.321 0.376 0.442 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 7.218 2.090 -0.253 0.00 0.00 +0.246 C ATOM 41 O LIG 1 7.098 3.118 -0.908 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 8.569 1.566 0.050 0.00 0.00 +0.055 A ATOM 43 C LIG 1 9.616 1.893 -0.803 0.00 0.00 +0.127 A ATOM 44 N LIG 1 10.893 1.464 -0.636 0.00 0.00 -0.221 NA ATOM 45 C LIG 1 11.136 0.697 0.445 0.00 0.00 +0.215 A ATOM 46 C LIG 1 10.161 0.329 1.362 0.00 0.00 +0.068 A ATOM 47 C LIG 1 8.854 0.773 1.162 0.00 0.00 +0.020 A BRANCH 45 48 ATOM 48 O LIG 1 12.403 0.206 0.671 0.00 0.00 -0.464 OA BRANCH 48 49 ATOM 49 C LIG 1 13.406 0.696 -0.224 0.00 0.00 +0.261 C ATOM 50 C LIG 1 14.705 0.696 0.579 0.00 0.00 +0.260 C ATOM 51 O LIG 1 15.015 1.650 1.300 0.00 0.00 -0.271 OA ATOM 52 N LIG 1 15.518 -0.405 0.596 0.00 0.00 -0.253 N ATOM 53 H LIG 1 16.115 -0.263 1.405 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 15.010 -1.676 0.632 0.00 0.00 +0.219 C ATOM 55 O LIG 1 15.024 -2.340 1.664 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 14.598 -2.249 -0.703 0.00 0.00 +0.096 C ATOM 57 C LIG 1 13.362 -1.625 -1.317 0.00 0.00 +0.013 C ATOM 58 C LIG 1 13.480 -0.117 -1.521 0.00 0.00 +0.055 C ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 15