REMARK Name = BDB043680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.719 0.435 -0.266 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.193 1.715 0.665 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.293 2.114 -0.261 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.634 0.625 0.835 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.573 -0.075 1.846 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.278 2.046 1.598 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.607 1.360 1.161 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.753 1.525 -0.257 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.134 0.896 -0.690 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.670 -0.134 1.514 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 -4.082 -0.781 1.563 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 -5.208 -0.026 -0.472 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -4.615 -0.726 -0.897 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -5.204 0.034 0.902 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -6.037 0.677 1.533 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -6.394 0.343 -1.238 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -7.130 -0.972 -1.585 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.443 -0.807 -1.970 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -8.900 0.068 -1.742 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -6.573 -2.071 -1.558 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.330 -1.946 -2.105 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -10.083 -2.196 -0.818 0.00 0.00 +0.058 A ATOM 23 N LIG 1 -11.270 -1.552 -0.666 0.00 0.00 -0.258 NA ATOM 24 C LIG 1 -11.922 -1.725 0.505 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -11.445 -2.501 1.547 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.221 -3.139 1.382 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -9.524 -2.984 0.186 0.00 0.00 +0.025 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 -6.075 1.163 -2.513 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -5.749 2.612 -2.132 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 30 C LIG 1 -4.807 1.165 -4.741 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -4.951 0.531 -3.363 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 32 ATOM 32 C LIG 1 -4.444 -1.277 2.996 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -4.519 -0.179 4.059 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -5.729 -2.114 3.006 0.00 0.00 +0.008 C ENDBRANCH 11 32 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C LIG 1 -1.429 3.588 1.634 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -1.627 4.169 3.051 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -2.888 3.654 3.742 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -1.664 5.699 2.983 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 N LIG 1 2.614 -0.732 -0.047 0.00 0.00 -0.291 N ATOM 40 C LIG 1 3.954 -0.589 -0.393 0.00 0.00 +0.237 C ATOM 41 O LIG 1 4.332 0.370 -1.075 0.00 0.00 -0.274 OA ATOM 42 C LIG 1 2.034 -1.996 0.387 0.00 0.00 +0.133 C BRANCH 40 43 ATOM 43 C LIG 1 4.973 -1.615 0.166 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N LIG 1 6.221 -1.508 -0.597 0.00 0.00 -0.302 N ATOM 45 H LIG 1 6.596 -0.555 -0.658 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 6.395 -2.245 -1.750 0.00 0.00 +0.234 C ATOM 47 O LIG 1 5.560 -3.067 -2.131 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 7.636 -1.874 -2.602 0.00 0.00 +0.162 C ATOM 49 N LIG 1 8.864 -1.606 -1.833 0.00 0.00 -0.288 N ATOM 50 C LIG 1 9.036 -0.415 -1.155 0.00 0.00 +0.243 C ATOM 51 O LIG 1 8.144 0.436 -1.137 0.00 0.00 -0.273 OA ATOM 52 C LIG 1 9.928 -2.518 -2.215 0.00 0.00 +0.109 C ATOM 53 C LIG 1 9.534 -2.969 -3.609 0.00 0.00 +0.021 C ATOM 54 C LIG 1 8.016 -3.043 -3.525 0.00 0.00 +0.033 C BRANCH 50 55 ATOM 55 C LIG 1 10.354 -0.223 -0.404 0.00 0.00 +0.268 C BRANCH 55 56 ATOM 56 O LIG 1 10.254 0.841 0.519 0.00 0.00 -0.277 OA BRANCH 56 57 ATOM 57 P LIG 1 11.600 1.487 1.067 0.00 0.00 +0.473 P ATOM 58 O LIG 1 11.457 2.556 2.095 0.00 0.00 -0.228 OA BRANCH 57 59 ATOM 59 O LIG 1 12.400 1.986 -0.220 0.00 0.00 -0.303 OA ATOM 60 H LIG 1 12.211 2.928 -0.396 0.00 0.00 +0.222 HD ENDBRANCH 57 59 BRANCH 57 61 ATOM 61 O LIG 1 12.488 0.265 1.582 0.00 0.00 -0.303 OA ATOM 62 H LIG 1 13.065 0.561 2.310 0.00 0.00 +0.222 HD ENDBRANCH 57 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 50 55 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 63 ATOM 63 C LIG 1 5.211 -1.439 1.678 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 5.467 -0.027 2.150 0.00 0.00 -0.045 A ATOM 65 C LIG 1 4.420 0.740 2.683 0.00 0.00 +0.004 A ATOM 66 C LIG 1 4.642 2.056 3.093 0.00 0.00 +0.000 A ATOM 67 C LIG 1 5.912 2.617 2.980 0.00 0.00 +0.000 A ATOM 68 C LIG 1 6.962 1.861 2.460 0.00 0.00 +0.000 A ATOM 69 C LIG 1 6.741 0.544 2.050 0.00 0.00 +0.004 A ENDBRANCH 63 64 ENDBRANCH 43 63 ENDBRANCH 40 43 ENDBRANCH 1 39 BRANCH 1 70 ATOM 70 C LIG 1 1.206 0.517 -1.714 0.00 0.00 +0.089 C BRANCH 70 71 ATOM 71 C LIG 1 0.192 -0.510 -2.082 0.00 0.00 +0.061 A ATOM 72 N LIG 1 -1.119 -0.403 -1.667 0.00 0.00 -0.241 NA ATOM 73 C LIG 1 -1.728 -1.446 -2.190 0.00 0.00 +0.196 A ATOM 74 N LIG 1 -0.874 -2.216 -2.928 0.00 0.00 -0.351 N ATOM 75 H LIG 1 -1.112 -3.065 -3.418 0.00 0.00 +0.166 HD ATOM 76 C LIG 1 0.357 -1.631 -2.867 0.00 0.00 +0.107 A ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 29