REMARK Name = BDB062754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.378 -0.596 -0.956 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -4.792 -1.845 -1.671 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.091 -2.129 -2.837 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.842 -2.618 -1.086 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.581 -3.418 -1.657 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.190 -2.471 0.211 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.766 -3.092 0.138 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.175 -3.527 1.120 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.190 -3.058 -1.112 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.714 -2.665 -1.894 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.061 -3.937 -1.466 0.00 0.00 +0.159 C ATOM 12 C LIG 1 0.361 -3.503 -2.878 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.474 -3.128 -3.709 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.664 -3.623 -3.260 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.720 -3.419 -4.259 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 2.783 -2.952 -2.559 0.00 0.00 +0.163 C ATOM 17 C LIG 1 2.918 -1.618 -3.325 0.00 0.00 +0.234 C ATOM 18 O LIG 1 2.849 -1.617 -4.564 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.028 -0.393 -2.742 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.125 0.268 -3.510 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 3.667 0.105 -1.507 0.00 0.00 +0.169 C ATOM 22 C LIG 1 5.200 0.159 -1.678 0.00 0.00 +0.234 C ATOM 23 O LIG 1 5.786 -0.549 -2.503 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 5.936 0.948 -0.843 0.00 0.00 -0.302 N ATOM 25 H LIG 1 6.916 0.927 -1.131 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 5.559 2.253 -0.259 0.00 0.00 +0.163 C ATOM 27 C LIG 1 6.219 3.348 -1.125 0.00 0.00 +0.234 C ATOM 28 O LIG 1 7.129 3.077 -1.909 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 5.813 4.641 -1.009 0.00 0.00 -0.305 N ATOM 30 H LIG 1 6.319 5.294 -1.615 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 4.641 5.194 -0.352 0.00 0.00 +0.200 C ATOM 32 C LIG 1 4.537 6.685 -0.685 0.00 0.00 +0.231 C ATOM 33 O LIG 1 5.375 7.256 -1.386 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 3.506 7.401 -0.159 0.00 0.00 -0.305 N ATOM 35 H LIG 1 3.443 8.343 -0.536 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 2.310 6.914 0.510 0.00 0.00 +0.200 C ATOM 37 C LIG 1 1.208 6.621 -0.511 0.00 0.00 +0.231 C ATOM 38 O LIG 1 1.293 7.000 -1.685 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 0.081 5.951 -0.149 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -0.562 5.889 -0.933 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -0.230 5.103 1.021 0.00 0.00 +0.168 C ATOM 42 C LIG 1 0.680 3.865 1.095 0.00 0.00 +0.101 C ATOM 43 S LIG 1 0.061 2.502 2.148 0.00 0.00 -0.149 S ATOM 44 C LIG 1 -1.181 1.717 1.029 0.00 0.00 +0.164 C ATOM 45 C LIG 1 -2.222 0.981 1.869 0.00 0.00 +0.223 C ATOM 46 O LIG 1 -1.916 0.316 2.864 0.00 0.00 -0.275 OA ATOM 47 N LIG 1 -3.551 0.997 1.562 0.00 0.00 -0.303 N ATOM 48 H LIG 1 -4.069 0.574 2.322 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -4.337 1.831 0.650 0.00 0.00 +0.163 C ATOM 50 C LIG 1 -3.972 1.546 -0.822 0.00 0.00 +0.234 C ATOM 51 O LIG 1 -3.078 2.170 -1.398 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 -4.575 0.515 -1.483 0.00 0.00 -0.302 N ATOM 53 H LIG 1 -4.264 0.411 -2.443 0.00 0.00 +0.150 HD ENDROOT BRANCH 41 54 ATOM 54 C LIG 1 -0.294 5.896 2.350 0.00 0.00 +0.232 C ATOM 55 O LIG 1 0.172 7.022 2.498 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -0.927 5.287 3.395 0.00 0.00 -0.328 N ATOM 57 H LIG 1 -1.158 4.296 3.415 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 -0.951 5.780 4.284 0.00 0.00 +0.145 HD ENDBRANCH 41 54 BRANCH 1 59 ATOM 59 C LIG 1 -6.903 -0.522 -1.304 0.00 0.00 +0.015 C ATOM 60 C LIG 1 -7.637 -1.661 -0.559 0.00 0.00 +0.010 C BRANCH 59 62 ATOM 61 C LIG 1 -7.429 1.874 -2.058 0.00 0.00 +0.004 C ATOM 62 C LIG 1 -7.621 0.809 -0.989 0.00 0.00 +0.002 C ENDBRANCH 59 62 ENDBRANCH 1 59 BRANCH 21 63 ATOM 63 C LIG 1 3.186 -0.466 -0.177 0.00 0.00 +0.152 C BRANCH 63 64 ATOM 64 C LIG 1 4.235 -1.225 0.585 0.00 0.00 +0.307 C ATOM 65 O LIG 1 4.562 -1.050 1.749 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 O LIG 1 4.790 -2.200 -0.153 0.00 0.00 -0.481 OA ATOM 67 H LIG 1 5.502 -2.600 0.398 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 21 63 BRANCH 16 68 ATOM 68 C LIG 1 4.089 -3.757 -2.747 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 4.157 -5.070 -1.994 0.00 0.00 -0.045 A ATOM 70 C LIG 1 4.553 -6.232 -2.668 0.00 0.00 +0.007 A ATOM 71 C LIG 1 4.679 -7.455 -1.994 0.00 0.00 +0.045 A ATOM 72 C LIG 1 4.402 -7.505 -0.630 0.00 0.00 +0.117 A ATOM 73 C LIG 1 4.010 -6.366 0.062 0.00 0.00 +0.045 A ATOM 74 C LIG 1 3.886 -5.154 -0.621 0.00 0.00 +0.007 A BRANCH 72 75 ATOM 75 O LIG 1 4.515 -8.665 0.079 0.00 0.00 -0.507 OA ATOM 76 H LIG 1 4.784 -9.378 -0.523 0.00 0.00 +0.292 HD ENDBRANCH 72 75 ENDBRANCH 68 69 ENDBRANCH 16 68 BRANCH 11 77 ATOM 77 C LIG 1 -0.566 -5.392 -1.474 0.00 0.00 +0.034 C BRANCH 77 78 ATOM 78 C LIG 1 0.476 -6.477 -1.791 0.00 0.00 -0.015 C ATOM 79 C LIG 1 0.487 -6.861 -3.277 0.00 0.00 +0.007 C ATOM 80 C LIG 1 0.204 -7.744 -0.962 0.00 0.00 +0.007 C ENDBRANCH 77 78 ENDBRANCH 11 77 BRANCH 26 81 ATOM 81 C LIG 1 5.952 2.333 1.226 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 C LIG 1 7.420 2.140 1.518 0.00 0.00 -0.045 A ATOM 83 C LIG 1 8.309 3.225 1.447 0.00 0.00 +0.007 A ATOM 84 C LIG 1 9.669 3.049 1.701 0.00 0.00 +0.045 A ATOM 85 C LIG 1 10.153 1.791 2.033 0.00 0.00 +0.117 A ATOM 86 C LIG 1 9.288 0.704 2.110 0.00 0.00 +0.045 A ATOM 87 C LIG 1 7.922 0.876 1.853 0.00 0.00 +0.007 A BRANCH 85 88 ATOM 88 O LIG 1 11.486 1.662 2.298 0.00 0.00 -0.507 OA ATOM 89 H LIG 1 11.665 0.743 2.571 0.00 0.00 +0.292 HD ENDBRANCH 85 88 ENDBRANCH 81 82 ENDBRANCH 26 81 BRANCH 49 90 ATOM 90 C LIG 1 -4.237 3.315 1.036 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 -5.325 4.165 0.432 0.00 0.00 -0.045 A ATOM 92 C LIG 1 -5.141 4.765 -0.821 0.00 0.00 +0.007 A ATOM 93 C LIG 1 -6.151 5.529 -1.397 0.00 0.00 +0.045 A ATOM 94 C LIG 1 -7.337 5.731 -0.704 0.00 0.00 +0.117 A ATOM 95 C LIG 1 -7.543 5.136 0.540 0.00 0.00 +0.045 A ATOM 96 C LIG 1 -6.544 4.339 1.105 0.00 0.00 +0.007 A BRANCH 94 97 ATOM 97 O LIG 1 -8.340 6.506 -1.210 0.00 0.00 -0.507 OA ATOM 98 H LIG 1 -8.049 6.845 -2.078 0.00 0.00 +0.292 HD ENDBRANCH 94 97 ENDBRANCH 90 91 ENDBRANCH 49 90 BRANCH 6 99 ATOM 99 C LIG 1 -4.035 -3.159 1.298 0.00 0.00 +0.033 C BRANCH 99 100 ATOM 100 C LIG 1 -3.803 -2.539 2.677 0.00 0.00 +0.023 C BRANCH 100 101 ATOM 101 C LIG 1 -4.489 -3.317 3.797 0.00 0.00 +0.115 C BRANCH 101 102 ATOM 102 N LIG 1 -4.304 -2.611 5.042 0.00 0.00 -0.356 N ATOM 103 H LIG 1 -3.769 -3.124 5.740 0.00 0.00 +0.162 HD BRANCH 102 104 ATOM 104 C LIG 1 -5.066 -1.604 5.523 0.00 0.00 +0.188 C ATOM 105 N LIG 1 -6.029 -0.992 4.943 0.00 0.00 -0.269 NA ATOM 106 H LIG 1 -6.180 -1.406 4.027 0.00 0.00 +0.190 HD BRANCH 104 107 ATOM 107 N LIG 1 -4.674 -1.237 6.758 0.00 0.00 -0.370 N ATOM 108 H LIG 1 -3.682 -1.030 6.808 0.00 0.00 +0.159 HD ATOM 109 H LIG 1 -5.202 -0.423 7.050 0.00 0.00 +0.159 HD ENDBRANCH 104 107 ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 6 99 TORSDOF 23