REMARK Name = BDB015322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.549 1.231 -0.534 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.727 -0.148 -0.365 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.750 -0.904 0.292 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.589 -0.288 0.772 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.421 1.095 0.629 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.396 1.846 -0.031 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 4.840 1.638 -1.282 0.00 0.00 -0.307 N ATOM 8 H LIG 1 5.088 1.009 -0.516 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.530 2.076 -1.269 0.00 0.00 +0.244 C ATOM 10 O LIG 1 3.160 3.117 -1.800 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 9.291 1.147 -1.092 0.00 0.00 +0.237 C ATOM 12 N LIG 1 8.017 1.664 -1.097 0.00 0.00 -0.287 N ATOM 13 C LIG 1 7.544 2.488 0.018 0.00 0.00 +0.164 C ATOM 14 C LIG 1 6.446 3.367 -0.586 0.00 0.00 +0.055 C ATOM 15 C LIG 1 5.893 2.534 -1.746 0.00 0.00 +0.093 C ATOM 16 C LIG 1 7.132 1.786 -2.251 0.00 0.00 +0.131 C ATOM 17 O LIG 1 10.021 1.294 -0.103 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 7.036 1.542 1.126 0.00 0.00 +0.234 C ATOM 19 N LIG 1 8.043 1.012 1.904 0.00 0.00 -0.307 N ATOM 20 H LIG 1 8.986 1.058 1.515 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.856 1.221 1.248 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 7.780 -0.015 2.898 0.00 0.00 +0.103 C ATOM 23 C LIG 1 8.864 -0.105 3.958 0.00 0.00 -0.024 A ATOM 24 C LIG 1 8.864 -1.242 4.793 0.00 0.00 -0.042 A ATOM 25 C LIG 1 9.823 -1.374 5.803 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.787 -0.385 5.989 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.783 0.750 5.181 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.766 -2.261 4.638 0.00 0.00 +0.035 C ATOM 29 C LIG 1 7.406 -2.547 3.179 0.00 0.00 +0.007 C ATOM 30 C LIG 1 9.824 0.894 4.175 0.00 0.00 +0.006 A ATOM 31 C LIG 1 7.649 -1.385 2.211 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 9.801 0.395 -2.347 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 11.136 2.103 -3.535 0.00 0.00 +0.230 C ATOM 34 N LIG 1 11.088 1.029 -2.657 0.00 0.00 -0.302 N ATOM 35 H LIG 1 11.752 1.062 -1.890 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 10.177 2.434 -4.230 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 12.508 2.817 -3.562 0.00 0.00 +0.137 C ATOM 38 C LIG 1 12.474 4.074 -4.431 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 13.546 1.453 -5.333 0.00 0.00 +0.101 C ATOM 40 N LIG 1 13.584 1.865 -3.932 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 13.489 1.028 -3.357 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 9.923 -1.148 -2.137 0.00 0.00 -0.011 C ATOM 43 C LIG 1 10.470 -1.792 -3.429 0.00 0.00 +0.013 C ATOM 44 C LIG 1 8.531 -1.752 -1.859 0.00 0.00 +0.013 C ATOM 45 C LIG 1 10.859 -1.529 -0.976 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 -0.455 -1.130 1.420 0.00 0.00 +0.248 C ATOM 47 N LIG 1 -1.751 -0.756 1.113 0.00 0.00 -0.281 N ATOM 48 H LIG 1 -1.865 -0.034 0.414 0.00 0.00 +0.155 HD ATOM 49 O LIG 1 -0.098 -2.076 2.111 0.00 0.00 -0.270 OA BRANCH 47 50 ATOM 50 C LIG 1 -2.948 -1.333 1.584 0.00 0.00 +0.034 A ATOM 51 C LIG 1 -4.146 -0.830 1.057 0.00 0.00 +0.028 A ATOM 52 C LIG 1 -5.393 -1.343 1.454 0.00 0.00 -0.025 A ATOM 53 C LIG 1 -6.650 -0.753 0.867 0.00 0.00 +0.144 C ATOM 54 N LIG 1 -7.848 -1.563 1.084 0.00 0.00 -0.284 N ATOM 55 C LIG 1 -7.980 -2.130 2.446 0.00 0.00 +0.167 C ATOM 56 C LIG 1 -6.751 -2.965 2.833 0.00 0.00 +0.067 C ATOM 57 C LIG 1 -8.949 -1.602 0.242 0.00 0.00 +0.238 C ATOM 58 O LIG 1 -10.009 -2.110 0.636 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 -5.436 -2.360 2.415 0.00 0.00 -0.040 A ATOM 60 C LIG 1 -4.240 -2.860 2.944 0.00 0.00 +0.006 A ATOM 61 C LIG 1 -3.005 -2.348 2.535 0.00 0.00 +0.023 A BRANCH 55 62 ATOM 62 C LIG 1 -8.304 -1.024 3.477 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -9.502 -0.379 3.240 0.00 0.00 -0.307 N ATOM 64 H LIG 1 -10.001 -0.598 2.383 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 -7.582 -0.760 4.433 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 -9.956 0.761 4.026 0.00 0.00 +0.103 C ATOM 67 C LIG 1 -9.600 2.055 3.318 0.00 0.00 -0.024 A ATOM 68 C LIG 1 -10.569 2.821 2.641 0.00 0.00 -0.042 A ATOM 69 C LIG 1 -10.180 4.003 1.991 0.00 0.00 +0.004 A ATOM 70 C LIG 1 -8.847 4.414 1.993 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -7.887 3.657 2.656 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -12.030 2.446 2.653 0.00 0.00 +0.035 C ATOM 73 C LIG 1 -12.289 1.003 3.080 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -8.262 2.488 3.316 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -11.461 0.644 4.310 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 55 62 BRANCH 57 76 ATOM 76 C LIG 1 -8.862 -1.069 -1.217 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 -9.555 -2.097 -2.008 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -10.368 -2.520 -1.568 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 -9.050 -2.606 -3.180 0.00 0.00 +0.230 C ATOM 80 O LIG 1 -8.009 -2.192 -3.686 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 -9.896 -3.738 -3.799 0.00 0.00 +0.137 C ATOM 82 C LIG 1 -9.557 -5.052 -3.103 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 -9.617 -3.875 -5.244 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 -8.602 -3.806 -5.365 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 -10.242 -2.810 -6.019 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 -9.460 0.360 -1.442 0.00 0.00 +0.038 C ATOM 87 C LIG 1 -9.194 0.837 -2.883 0.00 0.00 +0.025 C ATOM 88 C LIG 1 -8.787 1.384 -0.511 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 -11.283 0.464 -1.028 0.00 0.00 -0.156 S ATOM 90 C LIG 1 -12.080 0.022 -2.595 0.00 0.00 +0.085 C ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 57 76 ENDBRANCH 47 50 ENDBRANCH 4 46 TORSDOF 19