REMARK Name = BDB008312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.050 -0.027 -0.628 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -1.458 0.319 0.674 0.00 0.00 +0.107 C ATOM 3 C LIG 1 -0.035 0.850 0.506 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.005 2.127 -0.352 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.070 2.066 -1.474 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.458 0.628 -1.805 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.250 -0.233 -0.594 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -5.518 0.480 -1.533 0.00 0.00 +0.118 A ATOM 9 N LIG 1 -4.166 0.571 -1.551 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -3.454 -0.091 -0.616 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -4.112 -0.860 0.346 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -5.507 -0.930 0.360 0.00 0.00 +0.010 A BRANCH 7 16 ATOM 13 C LIG 1 -10.431 -0.036 -2.108 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -9.835 -1.331 -1.526 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -8.338 -1.304 -1.579 0.00 0.00 -0.282 NA ATOM 16 C LIG 1 -7.767 -0.253 -0.672 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -8.473 -0.260 0.660 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -8.081 0.421 1.782 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -7.242 0.980 1.866 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -8.991 0.218 2.797 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.016 -0.583 2.287 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -11.091 -0.925 3.130 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -11.102 -0.461 4.451 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -10.065 0.335 4.933 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -8.989 0.691 4.114 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -9.688 -0.859 0.933 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -10.422 -1.628 -0.111 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -7.740 -2.649 -1.348 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.259 -3.834 -2.179 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -7.495 -4.930 -1.923 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -8.136 -3.582 -3.506 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 32 ATOM 32 C LIG 1 1.388 2.443 -0.952 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 2.428 2.698 0.063 0.00 0.00 -0.299 NA ATOM 34 C LIG 1 3.102 1.445 0.503 0.00 0.00 +0.110 C ATOM 35 C LIG 1 4.652 1.496 0.579 0.00 0.00 +0.125 C ATOM 36 N LIG 1 5.188 1.933 -0.723 0.00 0.00 -0.318 N ATOM 37 C LIG 1 6.522 1.603 -0.965 0.00 0.00 +0.073 A ATOM 38 C LIG 1 7.215 0.726 -0.089 0.00 0.00 +0.147 A ATOM 39 O LIG 1 6.646 0.143 1.018 0.00 0.00 -0.488 OA ATOM 40 C LIG 1 8.549 0.436 -0.316 0.00 0.00 +0.025 A ATOM 41 C LIG 1 9.476 -0.435 0.456 0.00 0.00 +0.148 C ATOM 42 N LIG 1 10.734 -0.284 -0.267 0.00 0.00 -0.281 N ATOM 43 C LIG 1 10.582 0.486 -1.413 0.00 0.00 +0.248 C ATOM 44 O LIG 1 11.412 0.739 -2.265 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 9.198 0.969 -1.421 0.00 0.00 +0.045 A ATOM 46 C LIG 1 8.563 1.787 -2.331 0.00 0.00 +0.015 A ATOM 47 C LIG 1 7.218 2.095 -2.096 0.00 0.00 +0.027 A ATOM 48 C LIG 1 4.553 3.113 -1.326 0.00 0.00 +0.121 C ATOM 49 C LIG 1 5.215 0.113 0.921 0.00 0.00 +0.252 C ATOM 50 C LIG 1 3.426 3.677 -0.425 0.00 0.00 +0.103 C BRANCH 42 51 ATOM 51 C LIG 1 11.905 -1.131 -0.052 0.00 0.00 +0.163 C ATOM 52 C LIG 1 11.602 -2.596 -0.419 0.00 0.00 +0.240 C ATOM 53 O LIG 1 10.980 -2.936 -1.423 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 12.040 -3.543 0.471 0.00 0.00 -0.255 N ATOM 55 H LIG 1 11.854 -4.495 0.179 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 11.950 -3.383 1.827 0.00 0.00 +0.219 C ATOM 57 O LIG 1 11.810 -4.350 2.570 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 11.903 -1.964 2.341 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.509 -0.989 1.346 0.00 0.00 +0.041 C ENDBRANCH 42 51 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 7