REMARK Name = BDB064517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.305 1.157 1.617 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.374 1.930 2.160 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 -1.959 2.720 3.276 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -1.993 1.920 4.583 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -1.373 2.607 5.674 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 0.051 2.535 5.628 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 0.644 3.052 6.940 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 2.067 2.932 6.919 0.00 0.00 -0.376 OA BRANCH 8 9 ATOM 9 C LIG 1 2.521 1.703 7.485 0.00 0.00 +0.178 C BRANCH 9 10 ATOM 10 C LIG 1 4.015 1.548 7.198 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 N LIG 1 4.555 0.327 7.773 0.00 0.00 -0.313 N ATOM 12 H LIG 1 4.422 0.226 8.776 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.669 -0.369 7.415 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.261 -0.972 8.313 0.00 0.00 -0.276 OA BRANCH 13 15 ATOM 15 C LIG 1 6.194 -0.393 5.983 0.00 0.00 +0.079 C ATOM 16 C LIG 1 6.933 0.899 5.643 0.00 0.00 +0.017 C BRANCH 15 17 ATOM 17 C LIG 1 5.157 -0.767 4.919 0.00 0.00 +0.086 C BRANCH 17 18 ATOM 18 C LIG 1 4.488 -2.114 5.155 0.00 0.00 +0.134 C ATOM 19 O LIG 1 4.803 -2.856 6.083 0.00 0.00 -0.297 OA BRANCH 18 20 ATOM 20 C LIG 1 3.394 -2.534 4.186 0.00 0.00 +0.078 C BRANCH 20 21 ATOM 21 C LIG 1 2.006 -2.043 4.641 0.00 0.00 -0.003 C ATOM 22 C LIG 1 1.627 -0.753 3.904 0.00 0.00 +0.008 C BRANCH 21 23 ATOM 23 C LIG 1 0.946 -3.187 4.639 0.00 0.00 +0.002 C ATOM 24 C LIG 1 0.468 -3.919 3.341 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -0.810 -4.684 3.856 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -1.490 -5.419 2.691 0.00 0.00 -0.026 C ATOM 27 C LIG 1 -2.997 -5.578 2.753 0.00 0.00 +0.142 C ATOM 28 C LIG 1 -3.620 -6.168 1.492 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -2.813 -7.366 0.996 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -1.346 -6.933 0.611 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.525 -8.252 0.430 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -1.307 -9.478 -0.033 0.00 0.00 +0.076 C ATOM 33 C LIG 1 -2.547 -9.108 -0.810 0.00 0.00 +0.139 C ATOM 34 O LIG 1 -2.757 -9.580 -1.927 0.00 0.00 -0.297 OA ATOM 35 C LIG 1 -1.290 -6.122 -0.706 0.00 0.00 +0.016 C ATOM 36 C LIG 1 -3.563 -8.217 -0.087 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -4.360 -7.387 -1.113 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.564 -9.172 0.604 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -0.746 -6.023 1.721 0.00 0.00 +0.004 C ATOM 40 C LIG 1 0.766 -5.814 1.709 0.00 0.00 +0.160 C ATOM 41 O LIG 1 1.474 -6.330 0.846 0.00 0.00 -0.292 OA ATOM 42 C LIG 1 -0.528 -5.817 4.901 0.00 0.00 +0.019 C ATOM 43 C LIG 1 -1.515 -3.508 4.589 0.00 0.00 +0.125 C ATOM 44 C LIG 1 0.149 -2.900 2.209 0.00 0.00 +0.013 C ATOM 45 C LIG 1 1.434 -4.954 2.773 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -0.380 -2.791 5.350 0.00 0.00 +0.036 C BRANCH 43 47 ATOM 47 O LIG 1 -2.554 -3.931 5.465 0.00 0.00 -0.391 OA ATOM 48 H LIG 1 -2.733 -3.198 6.084 0.00 0.00 +0.210 HD ENDBRANCH 43 47 BRANCH 27 49 ATOM 49 O LIG 1 -3.624 -4.318 2.941 0.00 0.00 -0.387 OA ATOM 50 H LIG 1 -3.754 -4.236 3.910 0.00 0.00 +0.210 HD ENDBRANCH 27 49 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 51 ATOM 51 C LIG 1 -1.788 0.358 0.409 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 O LIG 1 -0.734 -0.512 -0.011 0.00 0.00 -0.376 OA BRANCH 52 53 ATOM 53 C LIG 1 -1.078 -1.211 -1.213 0.00 0.00 +0.183 C BRANCH 53 54 ATOM 54 C LIG 1 0.078 -2.132 -1.590 0.00 0.00 +0.173 C BRANCH 54 58 ATOM 55 C LIG 1 0.726 -1.936 -5.091 0.00 0.00 +0.083 A ATOM 56 N LIG 1 -0.361 -2.767 -5.020 0.00 0.00 -0.135 NA ATOM 57 N LIG 1 -0.659 -2.955 -3.741 0.00 0.00 -0.065 NA ATOM 58 N LIG 1 0.219 -2.238 -3.021 0.00 0.00 -0.249 N ATOM 59 C LIG 1 1.128 -1.611 -3.814 0.00 0.00 +0.133 A BRANCH 55 60 ATOM 60 C LIG 1 1.282 -1.508 -6.399 0.00 0.00 +0.059 C BRANCH 60 61 ATOM 61 C LIG 1 1.087 -0.013 -6.678 0.00 0.00 +0.007 C BRANCH 61 62 ATOM 62 C LIG 1 -0.382 0.382 -6.880 0.00 0.00 +0.010 C BRANCH 62 63 ATOM 63 C LIG 1 -0.496 1.877 -7.186 0.00 0.00 +0.096 C BRANCH 63 66 ATOM 64 N LIG 1 -2.115 3.609 -7.887 0.00 0.00 -0.304 N ATOM 65 H LIG 1 -3.079 3.793 -8.131 0.00 0.00 +0.149 HD ATOM 66 C LIG 1 -1.909 2.306 -7.534 0.00 0.00 +0.214 C ATOM 67 O LIG 1 -2.869 1.539 -7.540 0.00 0.00 -0.276 OA BRANCH 64 68 ATOM 68 C LIG 1 -1.177 4.733 -7.808 0.00 0.00 +0.164 C BRANCH 68 71 ATOM 69 C LIG 1 -2.597 6.856 -4.841 0.00 0.00 +0.164 C ATOM 70 N LIG 1 -2.529 5.954 -5.991 0.00 0.00 -0.286 N ATOM 71 C LIG 1 -1.308 5.603 -6.519 0.00 0.00 +0.237 C ATOM 72 O LIG 1 -0.274 6.098 -6.046 0.00 0.00 -0.274 OA ATOM 73 C LIG 1 -3.859 5.446 -6.315 0.00 0.00 +0.140 C ATOM 74 C LIG 1 -4.846 6.252 -5.459 0.00 0.00 +0.134 C ATOM 75 C LIG 1 -4.018 7.407 -4.902 0.00 0.00 +0.065 C BRANCH 69 78 ATOM 76 N LIG 1 -1.428 6.437 -2.643 0.00 0.00 -0.307 N ATOM 77 H LIG 1 -1.413 5.848 -1.817 0.00 0.00 +0.149 HD ATOM 78 C LIG 1 -2.408 6.085 -3.518 0.00 0.00 +0.234 C ATOM 79 O LIG 1 -3.147 5.146 -3.205 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 -0.276 7.306 -2.845 0.00 0.00 +0.100 C ATOM 81 C LIG 1 -0.603 8.742 -2.425 0.00 0.00 +0.033 C BRANCH 80 85 ATOM 82 C LIG 1 3.002 5.286 -0.824 0.00 0.00 -0.010 A ATOM 83 C LIG 1 2.693 5.012 -2.160 0.00 0.00 +0.009 A ATOM 84 C LIG 1 1.659 5.696 -2.803 0.00 0.00 +0.006 A ATOM 85 C LIG 1 0.911 6.678 -2.127 0.00 0.00 -0.027 A ATOM 86 C LIG 1 1.236 6.961 -0.793 0.00 0.00 +0.006 A ATOM 87 C LIG 1 2.276 6.276 -0.152 0.00 0.00 +0.009 A BRANCH 82 90 ATOM 88 C LIG 1 5.738 6.401 0.491 0.00 0.00 +0.067 C ATOM 89 C LIG 1 5.240 5.000 0.448 0.00 0.00 +0.053 A ATOM 90 C LIG 1 4.061 4.551 -0.135 0.00 0.00 +0.042 A ATOM 91 S LIG 1 3.930 2.846 0.068 0.00 0.00 -0.075 S ATOM 92 C LIG 1 5.430 2.844 0.889 0.00 0.00 +0.156 A ATOM 93 N LIG 1 6.015 4.010 1.041 0.00 0.00 -0.252 NA ENDBRANCH 82 90 ENDBRANCH 80 85 ENDBRANCH 76 80 ENDBRANCH 69 78 BRANCH 74 94 ATOM 94 O LIG 1 -5.917 6.757 -6.250 0.00 0.00 -0.390 OA ATOM 95 H LIG 1 -6.506 7.259 -5.660 0.00 0.00 +0.210 HD ENDBRANCH 74 94 ENDBRANCH 68 71 BRANCH 68 96 ATOM 96 C LIG 1 -1.129 5.560 -9.139 0.00 0.00 -0.011 C ATOM 97 C LIG 1 -0.048 6.659 -9.058 0.00 0.00 +0.013 C ATOM 98 C LIG 1 -2.467 6.232 -9.493 0.00 0.00 +0.013 C ATOM 99 C LIG 1 -0.738 4.621 -10.305 0.00 0.00 +0.013 C ENDBRANCH 68 96 ENDBRANCH 64 68 ENDBRANCH 63 66 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 55 60 ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 36