REMARK Name = BDB054266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.008 0.692 0.087 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.060 1.662 -0.202 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.493 0.413 1.357 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.115 -0.573 1.990 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.486 1.466 1.925 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 -3.392 0.891 2.959 0.00 0.00 -0.291 N ATOM 7 C LIG 1 -4.705 0.486 2.715 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -5.298 -0.281 3.486 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.777 0.332 4.163 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 -5.463 1.080 1.506 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -6.701 0.326 1.335 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -7.040 -0.141 2.170 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -7.470 0.425 0.202 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -7.118 1.122 -0.753 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -8.842 -0.280 0.268 0.00 0.00 +0.165 C ATOM 16 N LIG 1 -9.456 -0.818 -0.946 0.00 0.00 -0.256 N ATOM 17 C LIG 1 -8.744 -1.571 -1.877 0.00 0.00 +0.404 C ATOM 18 O LIG 1 -9.288 -2.251 -2.741 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -10.722 -1.394 -0.539 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -10.412 -2.010 0.834 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -9.051 -1.422 1.256 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 -7.404 -1.501 -1.692 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.479 -2.181 -2.576 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -6.645 -3.701 -2.489 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -5.087 -1.805 -2.038 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -6.603 -1.669 -4.015 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 -5.715 2.593 1.691 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -6.835 2.948 2.646 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -8.068 3.393 2.145 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.120 3.693 3.011 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.956 3.542 4.385 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.734 3.106 4.896 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.676 2.815 4.032 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 -1.733 2.701 2.473 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -1.301 3.650 1.404 0.00 0.00 +0.038 A ATOM 36 N LIG 1 -2.149 4.505 0.743 0.00 0.00 -0.348 N ATOM 37 H LIG 1 -3.138 4.634 0.907 0.00 0.00 +0.166 HD ATOM 38 C LIG 1 -1.412 5.165 -0.199 0.00 0.00 +0.196 A ATOM 39 N LIG 1 -0.148 4.816 -0.152 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 -0.057 3.909 0.869 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 0.123 -0.064 -0.469 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 1.483 0.477 0.088 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 O LIG 1 1.364 0.653 1.507 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 0.901 -0.138 1.860 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.675 -0.451 -0.184 0.00 0.00 +0.046 C BRANCH 45 46 ATOM 46 C LIG 1 4.078 0.203 -0.043 0.00 0.00 +0.080 C BRANCH 46 49 ATOM 47 N LIG 1 6.276 -0.089 -1.092 0.00 0.00 -0.304 N ATOM 48 H LIG 1 6.461 0.800 -0.643 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 5.110 -0.724 -0.712 0.00 0.00 +0.217 C ATOM 50 O LIG 1 4.918 -1.925 -0.883 0.00 0.00 -0.275 OA BRANCH 47 51 ATOM 51 C LIG 1 7.478 -0.874 -1.406 0.00 0.00 +0.162 C BRANCH 51 52 ATOM 52 C LIG 1 8.262 -1.026 -0.080 0.00 0.00 +0.234 C ATOM 53 N LIG 1 9.095 -2.116 -0.015 0.00 0.00 -0.308 N ATOM 54 H LIG 1 8.913 -2.906 -0.644 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 8.184 -0.200 0.830 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 9.712 -2.504 1.230 0.00 0.00 +0.161 C BRANCH 56 57 ATOM 57 C LIG 1 10.804 -3.519 1.065 0.00 0.00 +0.079 A ATOM 58 N LIG 1 10.636 -4.544 0.136 0.00 0.00 -0.142 N ATOM 59 O LIG 1 9.608 -4.609 -0.620 0.00 0.00 -0.164 OA ATOM 60 C LIG 1 11.623 -5.514 0.026 0.00 0.00 +0.133 A ATOM 61 C LIG 1 12.768 -5.496 0.819 0.00 0.00 +0.021 A ATOM 62 C LIG 1 12.931 -4.478 1.748 0.00 0.00 +0.003 A ATOM 63 C LIG 1 11.951 -3.497 1.878 0.00 0.00 +0.026 A ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 64 ATOM 64 C LIG 1 8.309 -0.200 -2.531 0.00 0.00 +0.015 C ATOM 65 C LIG 1 8.943 1.126 -2.088 0.00 0.00 +0.010 C BRANCH 64 67 ATOM 66 C LIG 1 10.044 -0.656 -4.367 0.00 0.00 +0.004 C ATOM 67 C LIG 1 9.368 -1.168 -3.102 0.00 0.00 +0.002 C ENDBRANCH 64 67 ENDBRANCH 51 64 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 68 ATOM 68 C LIG 1 4.594 0.546 1.387 0.00 0.00 -0.005 C ATOM 69 C LIG 1 4.222 1.962 1.832 0.00 0.00 +0.008 C ATOM 70 C LIG 1 4.242 -0.494 2.453 0.00 0.00 +0.008 C ENDBRANCH 46 68 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 71 ATOM 71 C LIG 1 -0.003 -0.220 -2.001 0.00 0.00 +0.028 C BRANCH 71 72 ATOM 72 C LIG 1 -0.108 0.999 -2.946 0.00 0.00 -0.015 C ATOM 73 C LIG 1 -1.457 1.720 -2.882 0.00 0.00 +0.007 C ATOM 74 C LIG 1 1.039 1.995 -2.834 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 41 71 ENDBRANCH 1 41 TORSDOF 26