REMARK Name = BDB057757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.764 1.937 0.369 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.596 1.755 0.577 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.887 1.523 0.923 0.00 0.00 -0.012 C ATOM 4 C LIG 1 2.025 1.334 1.258 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 3.393 1.088 1.725 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 4.324 1.214 0.649 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 4.506 0.006 -0.104 0.00 0.00 +0.144 C ATOM 8 C LIG 1 5.434 -1.045 0.585 0.00 0.00 +0.132 C ATOM 9 C LIG 1 5.762 -2.190 -0.364 0.00 0.00 -0.022 A ATOM 10 C LIG 1 5.668 -2.042 -1.762 0.00 0.00 -0.042 A ATOM 11 C LIG 1 6.014 -3.118 -2.593 0.00 0.00 +0.004 A ATOM 12 C LIG 1 6.468 -4.320 -2.053 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.575 -4.465 -0.674 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.156 -0.775 -2.402 0.00 0.00 +0.038 C ATOM 15 C LIG 1 6.228 -3.406 0.165 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.097 0.415 -1.454 0.00 0.00 +0.038 C BRANCH 8 17 ATOM 17 N LIG 1 6.692 -0.482 1.073 0.00 0.00 -0.304 N ATOM 18 H LIG 1 7.550 -0.868 0.687 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.815 0.138 2.293 0.00 0.00 +0.234 C ATOM 20 O LIG 1 5.873 0.244 3.079 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 8.251 0.556 2.696 0.00 0.00 +0.162 C ATOM 22 N LIG 1 9.191 0.909 1.615 0.00 0.00 -0.288 N ATOM 23 C LIG 1 9.778 -0.078 0.853 0.00 0.00 +0.237 C ATOM 24 O LIG 1 9.429 -1.261 0.994 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 9.746 2.240 1.836 0.00 0.00 +0.109 C ATOM 26 C LIG 1 9.502 2.513 3.311 0.00 0.00 +0.021 C ATOM 27 C LIG 1 8.178 1.817 3.569 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 C LIG 1 10.807 0.297 -0.248 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 N LIG 1 11.796 -0.788 -0.210 0.00 0.00 -0.302 N ATOM 30 H LIG 1 11.408 -1.714 -0.347 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 12.880 -0.701 0.642 0.00 0.00 +0.230 C ATOM 32 O LIG 1 13.200 0.361 1.180 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 13.699 -2.013 0.812 0.00 0.00 +0.137 C ATOM 34 C LIG 1 12.832 -3.201 1.238 0.00 0.00 +0.034 C BRANCH 33 35 ATOM 35 N LIG 1 14.856 -1.786 1.716 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 15.247 -0.872 1.469 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 14.504 -1.745 3.133 0.00 0.00 +0.101 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 10.164 0.466 -1.658 0.00 0.00 -0.011 C ATOM 39 C LIG 1 9.178 1.649 -1.651 0.00 0.00 +0.013 C ATOM 40 C LIG 1 11.269 0.788 -2.690 0.00 0.00 +0.013 C ATOM 41 C LIG 1 9.417 -0.795 -2.132 0.00 0.00 +0.013 C ENDBRANCH 28 38 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 8 17 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 42 ATOM 42 C LIG 1 -3.194 2.169 0.156 0.00 0.00 +0.249 C BRANCH 42 43 ATOM 43 O LIG 1 -3.776 0.992 -0.406 0.00 0.00 -0.362 OA BRANCH 43 45 ATOM 44 C LIG 1 -5.778 1.997 -1.513 0.00 0.00 +0.132 C ATOM 45 C LIG 1 -4.442 1.213 -1.658 0.00 0.00 +0.144 C ATOM 46 C LIG 1 -4.710 -0.165 -2.266 0.00 0.00 +0.038 C ATOM 47 C LIG 1 -5.297 -0.040 -3.668 0.00 0.00 +0.038 C ATOM 48 C LIG 1 -6.409 0.973 -3.769 0.00 0.00 -0.042 A ATOM 49 C LIG 1 -7.221 0.973 -4.915 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -8.234 1.920 -5.071 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -8.448 2.877 -4.085 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.643 2.895 -2.947 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -6.611 1.954 -2.781 0.00 0.00 -0.022 A BRANCH 44 55 ATOM 54 C LIG 1 -6.723 2.121 0.791 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -6.580 1.478 -0.414 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -7.051 0.593 -0.531 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -6.193 3.203 1.041 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 -9.523 0.536 0.786 0.00 0.00 +0.237 C ATOM 59 N LIG 1 -8.314 0.211 1.376 0.00 0.00 -0.288 N ATOM 60 C LIG 1 -7.442 1.293 1.872 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -6.385 0.560 2.702 0.00 0.00 +0.033 C ATOM 62 C LIG 1 -7.131 -0.646 3.240 0.00 0.00 +0.021 C ATOM 63 C LIG 1 -8.052 -1.032 2.093 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -9.811 1.714 0.542 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 -10.503 -0.605 0.381 0.00 0.00 +0.164 C BRANCH 65 67 ATOM 66 C LIG 1 -12.330 -0.097 1.952 0.00 0.00 +0.230 C ATOM 67 N LIG 1 -11.838 -0.064 0.655 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -12.070 0.771 0.129 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -11.777 -0.736 2.846 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 -13.620 0.729 2.149 0.00 0.00 +0.137 C ATOM 71 C LIG 1 -13.475 1.577 3.412 0.00 0.00 +0.034 C BRANCH 70 73 ATOM 72 C LIG 1 -15.098 -0.888 1.063 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -14.804 -0.147 2.283 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 -15.611 0.421 2.532 0.00 0.00 +0.122 HD ENDBRANCH 70 73 ENDBRANCH 66 70 ENDBRANCH 65 67 BRANCH 65 75 ATOM 75 C LIG 1 -10.355 -1.072 -1.101 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -10.458 0.091 -2.102 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -9.001 -1.776 -1.311 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -11.464 -2.098 -1.426 0.00 0.00 +0.013 C ENDBRANCH 65 75 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 44 55 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 21