REMARK Name = BDB060230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.594 -0.018 -0.412 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.475 0.772 -0.315 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.007 1.137 -1.135 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.042 -0.641 0.550 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.255 -0.041 -1.809 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C LIG 1 4.634 0.338 -1.287 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.636 -0.519 -1.680 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.725 -1.492 -1.408 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 4.468 1.555 -1.174 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 6.004 -0.316 -1.002 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 8.310 0.638 -0.973 0.00 0.00 +0.234 C ATOM 12 N LIG 1 6.958 0.772 -0.784 0.00 0.00 -0.302 N ATOM 13 H LIG 1 6.542 1.676 -0.571 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 8.834 -0.402 -1.371 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 9.144 1.870 -0.576 0.00 0.00 +0.169 C BRANCH 15 17 ATOM 16 C LIG 1 11.513 2.213 0.072 0.00 0.00 +0.234 C ATOM 17 N LIG 1 10.549 1.481 -0.573 0.00 0.00 -0.302 N ATOM 18 H LIG 1 10.775 0.618 -1.066 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 11.222 3.305 0.570 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 12.955 1.639 0.013 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 C LIG 1 13.198 2.280 3.027 0.00 0.00 +0.109 C ATOM 22 C LIG 1 14.101 2.850 1.968 0.00 0.00 +0.211 C ATOM 23 N LIG 1 13.911 2.539 0.659 0.00 0.00 -0.304 N ATOM 24 H LIG 1 14.564 3.025 0.055 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 15.036 3.594 2.265 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 13.073 0.169 0.468 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 14.238 -0.650 -0.140 0.00 0.00 -0.015 C ATOM 28 C LIG 1 14.094 -0.841 -1.649 0.00 0.00 +0.007 C ATOM 29 C LIG 1 15.615 -0.083 0.194 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 30 ATOM 30 C LIG 1 8.795 3.112 -1.397 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 9.852 3.554 -2.371 0.00 0.00 +0.307 C ATOM 32 O LIG 1 9.896 3.214 -3.546 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 10.786 4.373 -1.831 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 10.755 4.419 -0.844 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 5.978 -1.282 0.191 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C LIG 1 5.563 -0.623 1.506 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 C LIG 1 5.800 -1.547 2.661 0.00 0.00 +0.305 C ATOM 38 O LIG 1 6.705 -1.459 3.476 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 4.903 -2.547 2.738 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 5.168 -3.046 3.538 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 41 ATOM 41 C LIG 1 1.441 -0.880 -2.806 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 1.282 -2.324 -2.423 0.00 0.00 -0.020 A ATOM 43 C LIG 1 2.173 -3.403 -2.725 0.00 0.00 +0.006 A ATOM 44 C LIG 1 1.648 -4.558 -2.141 0.00 0.00 +0.047 A ATOM 45 C LIG 1 2.279 -5.805 -2.221 0.00 0.00 +0.030 A ATOM 46 C LIG 1 3.486 -5.878 -2.924 0.00 0.00 +0.047 A ATOM 47 C LIG 1 4.021 -4.743 -3.521 0.00 0.00 +0.118 A ATOM 48 N LIG 1 0.466 -4.201 -1.537 0.00 0.00 -0.360 N ATOM 49 H LIG 1 -0.143 -4.841 -1.042 0.00 0.00 +0.165 HD ATOM 50 C LIG 1 3.386 -3.501 -3.436 0.00 0.00 +0.055 A ATOM 51 C LIG 1 0.233 -2.864 -1.704 0.00 0.00 +0.087 A BRANCH 47 52 ATOM 52 O LIG 1 5.194 -4.800 -4.217 0.00 0.00 -0.507 OA ATOM 53 H LIG 1 5.529 -5.713 -4.185 0.00 0.00 +0.292 HD ENDBRANCH 47 52 ENDBRANCH 41 42 ENDBRANCH 5 41 ENDBRANCH 1 5 BRANCH 2 54 ATOM 54 C LIG 1 -0.289 0.883 0.920 0.00 0.00 +0.187 C BRANCH 54 55 ATOM 55 C LIG 1 -1.410 -0.173 0.925 0.00 0.00 +0.236 C ATOM 56 N LIG 1 -1.694 -0.704 2.167 0.00 0.00 -0.305 N ATOM 57 H LIG 1 -1.170 -0.402 2.977 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -2.069 -0.472 -0.070 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -2.818 -1.603 2.384 0.00 0.00 +0.200 C BRANCH 59 60 ATOM 60 C LIG 1 -4.098 -0.817 2.698 0.00 0.00 +0.231 C ATOM 61 N LIG 1 -4.353 0.218 1.821 0.00 0.00 -0.303 N ATOM 62 H LIG 1 -3.958 0.074 0.893 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -4.857 -1.129 3.610 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -5.596 0.970 1.899 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -6.703 0.266 1.091 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -7.981 0.599 1.469 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -8.151 1.133 2.319 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -6.467 -0.474 0.138 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -9.156 -0.007 0.840 0.00 0.00 +0.163 C BRANCH 69 70 ATOM 70 C LIG 1 -10.359 0.889 1.208 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -11.497 0.699 0.450 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -11.589 -0.215 0.022 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -10.287 1.724 2.110 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -12.743 1.369 0.817 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LIG 1 -13.522 0.524 1.839 0.00 0.00 +0.231 C ATOM 76 O LIG 1 -13.335 -0.675 2.018 0.00 0.00 -0.274 OA ATOM 77 N LIG 1 -14.497 1.185 2.536 0.00 0.00 -0.328 N ATOM 78 H LIG 1 -14.447 2.188 2.664 0.00 0.00 +0.145 HD ATOM 79 H LIG 1 -14.945 0.656 3.276 0.00 0.00 +0.145 HD ENDBRANCH 74 75 BRANCH 74 80 ATOM 80 C LIG 1 -13.576 1.803 -0.403 0.00 0.00 +0.034 C BRANCH 80 81 ATOM 81 C LIG 1 -14.298 0.765 -1.292 0.00 0.00 -0.015 C ATOM 82 C LIG 1 -15.513 0.113 -0.624 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -13.387 -0.309 -1.877 0.00 0.00 +0.007 C ENDBRANCH 80 81 ENDBRANCH 74 80 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 84 ATOM 84 C LIG 1 -9.363 -1.452 1.328 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C LIG 1 -10.049 -2.341 0.318 0.00 0.00 -0.045 A ATOM 86 C LIG 1 -9.433 -2.625 -0.909 0.00 0.00 +0.004 A ATOM 87 C LIG 1 -10.067 -3.442 -1.848 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -11.312 -3.994 -1.562 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -11.921 -3.737 -0.336 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -11.292 -2.917 0.602 0.00 0.00 +0.004 A ENDBRANCH 84 85 ENDBRANCH 69 84 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 91 ATOM 91 C LIG 1 -5.399 2.417 1.426 0.00 0.00 +0.043 C BRANCH 91 92 ATOM 92 C LIG 1 -5.036 2.551 -0.057 0.00 0.00 +0.123 C BRANCH 92 93 ATOM 93 C LIG 1 -4.562 3.953 -0.347 0.00 0.00 +0.305 C ATOM 94 O LIG 1 -3.512 4.411 0.078 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 -5.409 4.678 -1.108 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 -6.211 4.203 -1.389 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 64 91 ENDBRANCH 61 64 ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 97 ATOM 97 C LIG 1 -0.927 2.283 1.055 0.00 0.00 +0.141 C ATOM 98 C LIG 1 0.092 3.317 1.514 0.00 0.00 +0.040 C BRANCH 97 99 ATOM 99 O LIG 1 -1.451 2.696 -0.213 0.00 0.00 -0.390 OA ATOM 100 H LIG 1 -1.944 3.535 -0.070 0.00 0.00 +0.210 HD ENDBRANCH 97 99 ENDBRANCH 54 97 ENDBRANCH 2 54 TORSDOF 40