REMARK Name = BDB052455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 1.581 1.631 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.682 0.562 1.040 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.714 0.820 1.988 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.601 0.138 2.730 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.658 1.051 -0.090 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.802 -0.390 1.498 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -3.301 -1.825 1.576 0.00 0.00 +0.038 C BRANCH 6 9 ATOM 8 C LIG 1 -6.210 -0.453 0.890 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -4.895 -0.270 0.544 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -4.649 0.041 -0.393 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -6.561 -0.784 2.023 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -7.224 -0.155 -0.236 0.00 0.00 +0.159 C BRANCH 12 14 ATOM 13 C LIG 1 -8.512 -2.250 -0.460 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -8.405 -0.971 0.044 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -8.847 -0.795 0.940 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -7.733 -2.712 -1.294 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -9.655 -3.086 0.149 0.00 0.00 +0.156 C ATOM 18 C LIG 1 -9.230 -3.625 1.508 0.00 0.00 +0.038 C BRANCH 17 21 ATOM 19 C LIG 1 -10.981 -5.153 -2.724 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -10.977 -4.076 -1.673 0.00 0.00 +0.211 C ATOM 21 N LIG 1 -9.947 -4.185 -0.766 0.00 0.00 -0.304 N ATOM 22 H LIG 1 -9.128 -4.690 -1.086 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -11.824 -3.190 -1.645 0.00 0.00 -0.276 OA ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 24 ATOM 24 C LIG 1 -7.611 1.329 -0.259 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -6.484 2.242 -0.758 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -6.933 3.696 -0.915 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -7.892 3.778 -2.012 0.00 0.00 -0.253 NA ATOM 28 C LIG 1 -8.405 4.917 -2.284 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 N LIG 1 -9.311 5.026 -3.278 0.00 0.00 -0.370 N ATOM 30 H LIG 1 -10.132 5.543 -2.990 0.00 0.00 +0.159 HD ATOM 31 H LIG 1 -9.575 4.098 -3.596 0.00 0.00 +0.159 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 N LIG 1 -8.198 6.123 -1.712 0.00 0.00 -0.370 N ATOM 33 H LIG 1 -7.365 6.171 -1.139 0.00 0.00 +0.159 HD ATOM 34 H LIG 1 -8.202 6.870 -2.396 0.00 0.00 +0.159 HD ENDBRANCH 28 32 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 8 12 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 35 ATOM 35 C LIG 1 0.513 0.563 1.111 0.00 0.00 +0.234 C ATOM 36 N LIG 1 1.091 0.888 -0.096 0.00 0.00 -0.302 N ATOM 37 H LIG 1 0.924 1.813 -0.480 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 0.808 -0.449 1.744 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 2.213 0.114 -0.632 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 C LIG 1 3.506 0.644 0.033 0.00 0.00 +0.234 C ATOM 41 N LIG 1 4.569 -0.218 0.020 0.00 0.00 -0.302 N ATOM 42 H LIG 1 4.437 -1.189 -0.256 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 3.588 1.777 0.519 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 5.837 0.086 0.679 0.00 0.00 +0.165 C BRANCH 44 45 ATOM 45 C LIG 1 6.938 -0.791 0.051 0.00 0.00 +0.234 C ATOM 46 N LIG 1 8.232 -0.433 0.379 0.00 0.00 -0.302 N ATOM 47 H LIG 1 8.367 0.132 1.208 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 6.686 -1.739 -0.693 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 9.343 -1.311 0.019 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 9.450 -2.390 1.119 0.00 0.00 +0.231 C ATOM 51 O LIG 1 8.942 -2.277 2.236 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 10.191 -3.492 0.804 0.00 0.00 -0.328 N ATOM 53 H LIG 1 10.191 -4.248 1.479 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 10.360 -3.748 -0.162 0.00 0.00 +0.145 HD ENDBRANCH 49 50 BRANCH 49 55 ATOM 55 C LIG 1 10.665 -0.536 -0.089 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 10.890 0.155 -1.450 0.00 0.00 -0.015 C ATOM 57 C LIG 1 12.278 0.802 -1.475 0.00 0.00 +0.007 C ATOM 58 C LIG 1 9.830 1.206 -1.779 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 59 ATOM 59 C LIG 1 5.759 -0.078 2.209 0.00 0.00 +0.086 C BRANCH 59 60 ATOM 60 C LIG 1 5.356 -1.446 2.650 0.00 0.00 +0.038 A ATOM 61 N LIG 1 6.256 -2.444 2.940 0.00 0.00 -0.348 N ATOM 62 H LIG 1 7.271 -2.390 2.880 0.00 0.00 +0.166 HD ATOM 63 C LIG 1 5.543 -3.552 3.296 0.00 0.00 +0.196 A ATOM 64 N LIG 1 4.251 -3.325 3.265 0.00 0.00 -0.244 NA ATOM 65 C LIG 1 4.120 -2.018 2.873 0.00 0.00 +0.133 A ENDBRANCH 59 60 ENDBRANCH 44 59 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 66 ATOM 66 C LIG 1 2.237 0.178 -2.176 0.00 0.00 +0.012 C ATOM 67 C LIG 1 3.125 -0.907 -2.789 0.00 0.00 +0.009 C ATOM 68 C LIG 1 2.642 1.551 -2.724 0.00 0.00 +0.009 C ENDBRANCH 39 66 ENDBRANCH 36 39 ENDBRANCH 1 35 BRANCH 1 69 ATOM 69 C LIG 1 0.020 2.315 2.868 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 1.337 3.062 2.650 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 1.234 4.053 1.520 0.00 0.00 +0.305 C ATOM 72 O LIG 1 0.369 4.915 1.457 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 2.149 3.885 0.545 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 2.808 3.159 0.692 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 29