REMARK Name = BDB004312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.442 -0.769 -0.034 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.370 -1.806 -0.839 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.447 -1.185 -1.734 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.982 0.118 -1.131 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -2.921 -0.036 0.097 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.024 -0.002 -0.820 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.249 0.648 -1.842 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.886 1.184 -0.981 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.501 0.566 -0.784 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.377 0.281 -0.536 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.869 0.311 0.773 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.218 0.593 1.035 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.114 0.845 -0.014 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.622 0.797 -1.328 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.276 0.521 -1.581 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.597 1.148 0.216 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.488 -0.097 0.490 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.509 -0.385 1.995 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.078 0.702 2.733 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.523 1.923 2.458 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.726 2.911 3.422 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.195 4.181 3.232 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.485 4.489 2.076 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.309 3.511 1.097 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.817 2.211 1.283 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.185 -1.296 -0.398 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.361 -2.352 0.022 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.066 -3.413 -0.837 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.577 -3.430 -2.132 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.398 -2.391 -2.567 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.704 -1.333 -1.706 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.384 5.104 4.216 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.004 5.950 3.920 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.827 -1.319 0.384 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.069 0.382 0.768 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.575 -0.494 1.720 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.083 -0.819 2.777 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.276 -0.961 1.227 0.00 0.00 +0.045 A ATOM 39 C LIG 1 9.063 -0.406 -0.032 0.00 0.00 -0.016 A ATOM 40 C LIG 1 7.896 -0.678 -0.731 0.00 0.00 +0.032 A ATOM 41 C LIG 1 6.910 -1.494 -0.144 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.739 -1.818 -0.843 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.895 -2.846 -0.182 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.445 -2.826 -0.729 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.747 -1.524 -0.745 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.699 -0.399 -0.914 0.00 0.00 +0.103 C ATOM 47 C LIG 1 4.935 -2.662 1.336 0.00 0.00 +0.252 C ATOM 48 O LIG 1 6.268 -2.824 1.835 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 5.025 -0.782 -1.611 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.168 -2.031 1.155 0.00 0.00 +0.142 A ATOM 51 C LIG 1 8.359 -1.784 1.842 0.00 0.00 +0.061 A ATOM 52 C LIG 1 10.235 0.430 -0.426 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 15.758 2.961 -0.457 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.791 2.364 0.006 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.605 1.025 -0.227 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.266 0.611 -0.871 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.415 0.342 -0.109 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.221 -0.685 -0.754 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.399 0.969 0.856 0.00 0.00 +0.163 C ATOM 60 C LIG 1 12.374 2.479 0.636 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.764 3.047 0.877 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7