REMARK Name = BDB021130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.339 1.971 -0.082 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.341 1.103 -0.531 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.613 1.129 0.047 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.909 2.023 1.087 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.894 2.870 1.558 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.627 2.849 0.972 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.036 1.960 -0.695 0.00 0.00 +0.139 C BRANCH 7 9 ATOM 8 C LIG 1 -3.332 1.624 0.096 0.00 0.00 +0.216 C ATOM 9 N LIG 1 -1.989 1.349 0.201 0.00 0.00 -0.311 N ATOM 10 H LIG 1 -1.726 0.452 0.592 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.792 2.510 -0.619 0.00 0.00 -0.276 OA BRANCH 8 12 ATOM 12 C LIG 1 -4.207 0.786 1.003 0.00 0.00 +0.130 C BRANCH 12 20 ATOM 13 C LIG 1 -10.792 -0.137 -3.106 0.00 0.00 +0.052 C ATOM 14 C LIG 1 -9.574 -0.424 -2.287 0.00 0.00 -0.008 A ATOM 15 C LIG 1 -9.366 -0.177 -0.936 0.00 0.00 -0.029 A ATOM 16 C LIG 1 -10.386 0.471 -0.048 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -8.047 -0.624 -0.508 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -7.544 -0.664 0.876 0.00 0.00 +0.076 C ATOM 19 N LIG 1 -6.365 -0.275 1.222 0.00 0.00 -0.271 NA ATOM 20 C LIG 1 -5.425 0.265 0.234 0.00 0.00 +0.183 C ATOM 21 C LIG 1 -5.033 -0.806 -0.737 0.00 0.00 +0.163 A ATOM 22 N LIG 1 -5.950 -1.363 -1.611 0.00 0.00 -0.275 N ATOM 23 C LIG 1 -5.181 -2.192 -2.418 0.00 0.00 +0.135 A ATOM 24 C LIG 1 -5.683 -3.090 -3.483 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -3.922 -2.141 -2.030 0.00 0.00 -0.134 NA ATOM 26 N LIG 1 -3.830 -1.282 -0.974 0.00 0.00 -0.132 NA ATOM 27 C LIG 1 -7.314 -1.054 -1.602 0.00 0.00 +0.097 A ATOM 28 S LIG 1 -8.206 -1.115 -3.032 0.00 0.00 -0.075 S BRANCH 18 29 ATOM 29 C LIG 1 -8.431 -1.230 1.937 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -9.281 -2.314 1.674 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -10.084 -2.836 2.691 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -10.032 -2.283 3.971 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -11.023 -2.929 5.220 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -9.178 -1.217 4.246 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -8.371 -0.694 3.231 0.00 0.00 +0.011 A ENDBRANCH 18 29 ENDBRANCH 12 20 ENDBRANCH 8 12 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 36 ATOM 36 C LIG 1 4.283 2.033 1.708 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 N LIG 1 4.822 3.373 1.847 0.00 0.00 -0.308 N ATOM 38 H LIG 1 4.769 3.813 2.757 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.335 4.175 0.870 0.00 0.00 +0.251 C ATOM 40 O LIG 1 5.707 5.313 1.164 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 5.428 3.655 -0.568 0.00 0.00 +0.324 C BRANCH 41 42 ATOM 42 O LIG 1 6.192 2.473 -0.744 0.00 0.00 -0.482 OA BRANCH 42 43 ATOM 43 C LIG 1 7.538 2.529 -0.553 0.00 0.00 +0.134 A ATOM 44 C LIG 1 8.220 1.324 -0.495 0.00 0.00 +0.091 A ATOM 45 C LIG 1 7.743 -0.063 -0.549 0.00 0.00 +0.258 C ATOM 46 N LIG 1 8.854 -0.866 -0.499 0.00 0.00 -0.222 N ATOM 47 C LIG 1 9.992 -0.133 -0.313 0.00 0.00 +0.255 C ATOM 48 O LIG 1 11.133 -0.516 -0.133 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 6.578 -0.413 -0.605 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.595 1.272 -0.335 0.00 0.00 +0.053 A ATOM 51 C LIG 1 10.370 2.407 -0.207 0.00 0.00 +0.014 A ATOM 52 C LIG 1 9.706 3.634 -0.253 0.00 0.00 +0.004 A ATOM 53 C LIG 1 8.306 3.695 -0.429 0.00 0.00 +0.046 A BRANCH 46 54 ATOM 54 C LIG 1 8.775 -2.316 -0.384 0.00 0.00 +0.171 C ATOM 55 C LIG 1 8.917 -2.712 1.091 0.00 0.00 +0.240 C ATOM 56 O LIG 1 8.641 -1.966 2.029 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 9.314 -4.010 1.326 0.00 0.00 -0.255 N ATOM 58 H LIG 1 9.390 -4.280 2.299 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 9.693 -4.958 0.408 0.00 0.00 +0.219 C ATOM 60 O LIG 1 10.031 -6.084 0.764 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 9.599 -4.566 -1.049 0.00 0.00 +0.098 C ATOM 62 C LIG 1 9.795 -3.067 -1.236 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11