REMARK Name = BDB054276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.814 -1.487 1.670 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.722 0.057 1.139 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -2.166 -1.200 1.155 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.621 -1.930 0.618 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.128 1.038 1.596 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.138 0.147 0.535 0.00 0.00 +0.213 C BRANCH 6 7 ATOM 7 O LIG 1 -4.628 1.472 0.653 0.00 0.00 -0.295 OA BRANCH 7 8 ATOM 8 P LIG 1 -5.358 1.892 2.023 0.00 0.00 +0.331 P ATOM 9 O LIG 1 -6.633 1.149 2.260 0.00 0.00 -0.259 OA BRANCH 8 10 ATOM 10 O LIG 1 -4.228 1.566 3.117 0.00 0.00 -0.324 OA ATOM 11 H LIG 1 -3.340 1.930 2.901 0.00 0.00 +0.220 HD ENDBRANCH 8 10 BRANCH 8 12 ATOM 12 C LIG 1 -5.462 3.669 1.966 0.00 0.00 +0.127 C BRANCH 12 13 ATOM 13 C LIG 1 -6.580 4.224 1.088 0.00 0.00 +0.017 C BRANCH 13 14 ATOM 14 C LIG 1 -6.424 3.842 -0.385 0.00 0.00 +0.036 C BRANCH 14 15 ATOM 15 C LIG 1 -7.486 4.482 -1.242 0.00 0.00 -0.047 A ATOM 16 C LIG 1 -8.760 3.907 -1.337 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -9.748 4.499 -2.125 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.473 5.669 -2.828 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.213 6.257 -2.731 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.222 5.667 -1.942 0.00 0.00 +0.003 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.172 -0.254 -0.945 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 -3.317 0.652 -1.842 0.00 0.00 +0.003 C BRANCH 22 24 ATOM 23 C LIG 1 -2.806 -1.058 -3.666 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -3.417 0.293 -3.327 0.00 0.00 -0.003 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -0.783 -2.968 2.109 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 -0.131 -3.190 3.496 0.00 0.00 -0.009 C ATOM 27 C LIG 1 0.201 -4.677 3.714 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -1.038 -5.538 3.950 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.885 -5.000 5.098 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.242 -3.530 4.909 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.001 -2.675 4.659 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 1 32 ATOM 32 C LIG 1 0.256 -1.115 0.592 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 0.325 0.314 0.428 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -0.472 0.721 0.828 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 1.684 -1.565 0.919 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 2.498 -1.756 -0.345 0.00 0.00 +0.216 C ATOM 37 N LIG 1 3.841 -1.505 -0.190 0.00 0.00 -0.304 N ATOM 38 H LIG 1 4.192 -1.087 0.668 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 2.024 -2.185 -1.393 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 4.784 -1.635 -1.297 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 C LIG 1 5.956 -0.669 -1.026 0.00 0.00 +0.234 C ATOM 42 N LIG 1 6.635 -0.251 -2.150 0.00 0.00 -0.310 N ATOM 43 H LIG 1 6.283 -0.500 -3.066 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.276 -0.324 0.111 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 7.787 0.622 -2.058 0.00 0.00 +0.144 C BRANCH 45 46 ATOM 46 C LIG 1 7.453 2.080 -1.972 0.00 0.00 +0.027 A ATOM 47 C LIG 1 8.206 2.993 -1.245 0.00 0.00 +0.124 A ATOM 48 N LIG 1 7.939 4.307 -1.242 0.00 0.00 -0.218 NA ATOM 49 C LIG 1 6.896 4.737 -1.971 0.00 0.00 +0.128 A ATOM 50 C LIG 1 6.611 6.206 -1.982 0.00 0.00 +0.088 C ATOM 51 N LIG 1 6.114 3.946 -2.722 0.00 0.00 -0.240 NA ATOM 52 C LIG 1 6.415 2.635 -2.700 0.00 0.00 +0.121 A BRANCH 47 53 ATOM 53 N LIG 1 9.285 2.598 -0.447 0.00 0.00 -0.343 N ATOM 54 H LIG 1 9.987 2.106 -0.989 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 8.950 1.993 0.300 0.00 0.00 +0.144 HD ENDBRANCH 47 53 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 C LIG 1 5.233 -3.109 -1.485 0.00 0.00 +0.015 C ATOM 57 C LIG 1 5.928 -3.316 -2.836 0.00 0.00 +0.010 C BRANCH 56 58 ATOM 58 C LIG 1 6.107 -3.612 -0.315 0.00 0.00 +0.002 C ATOM 59 C LIG 1 6.365 -5.113 -0.354 0.00 0.00 +0.004 C ENDBRANCH 56 58 ENDBRANCH 40 56 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 25