REMARK Name = BDB057923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.855 -0.250 0.741 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.132 -1.131 1.558 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.113 -1.636 1.125 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.066 -2.531 1.703 0.00 0.00 -0.022 A ATOM 5 C LIG 1 3.106 -2.671 0.797 0.00 0.00 +0.020 A ATOM 6 N LIG 1 2.827 -1.867 -0.293 0.00 0.00 -0.339 N ATOM 7 C LIG 1 4.347 -3.491 0.906 0.00 0.00 +0.064 C ATOM 8 C LIG 1 1.954 -3.197 3.031 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.607 -1.234 -0.118 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.902 -0.334 -0.938 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.331 0.153 -0.489 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -3.093 0.586 0.272 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -2.938 0.269 -0.675 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -2.168 0.249 1.237 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -2.392 0.309 2.440 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.454 0.977 0.622 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 -5.343 0.782 -0.598 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -6.283 -0.263 -0.615 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -7.108 -0.486 -1.730 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -6.974 0.354 -2.843 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.039 1.388 -2.844 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.226 1.599 -1.732 0.00 0.00 +0.005 A BRANCH 19 23 ATOM 23 C LIG 1 -8.116 -1.622 -1.704 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -7.822 -2.660 -2.790 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -9.551 -1.103 -1.820 0.00 0.00 +0.012 C ENDBRANCH 19 23 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -4.490 2.417 1.183 0.00 0.00 +0.027 C BRANCH 26 27 ATOM 27 C LIG 1 -5.875 2.911 1.627 0.00 0.00 +0.002 C BRANCH 27 29 ATOM 28 C LIG 1 -5.781 1.957 3.993 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -6.570 2.067 2.698 0.00 0.00 -0.003 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 30 ATOM 30 C LIG 1 3.663 -1.742 -1.488 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 4.892 -0.893 -1.263 0.00 0.00 -0.028 A ATOM 32 C LIG 1 6.156 -1.384 -1.618 0.00 0.00 +0.006 A ATOM 33 C LIG 1 7.303 -0.606 -1.432 0.00 0.00 +0.009 A ATOM 34 C LIG 1 7.216 0.686 -0.894 0.00 0.00 -0.017 A ATOM 35 C LIG 1 5.949 1.182 -0.557 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.801 0.405 -0.741 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 8.424 1.502 -0.698 0.00 0.00 -0.004 A ATOM 38 C LIG 1 9.412 1.199 0.259 0.00 0.00 +0.067 A ATOM 39 C LIG 1 10.587 1.960 0.351 0.00 0.00 +0.015 A ATOM 40 C LIG 1 10.777 3.057 -0.487 0.00 0.00 +0.001 A ATOM 41 C LIG 1 9.800 3.389 -1.422 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.639 2.619 -1.528 0.00 0.00 +0.009 A BRANCH 38 43 ATOM 43 C LIG 1 9.284 0.070 1.199 0.00 0.00 +0.337 C ATOM 44 O LIG 1 10.116 -0.797 1.389 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 8.152 0.153 1.917 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 8.171 -0.627 2.508 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 12