REMARK Name = BDB055198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.950 0.287 -0.548 0.00 0.00 +0.108 C ATOM 2 C LIG 1 -4.242 1.002 0.645 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -3.135 1.526 0.551 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -4.902 1.080 1.855 0.00 0.00 -0.303 N ATOM 5 H LIG 1 -4.180 1.313 2.535 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.024 2.027 2.046 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -7.379 1.325 2.115 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -5.753 2.768 3.376 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -6.343 2.477 4.424 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -4.736 3.679 3.420 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -4.533 4.028 4.352 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.188 4.484 2.318 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -2.692 4.745 2.584 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -2.148 4.462 3.650 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -2.023 5.290 1.509 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -2.571 5.870 0.884 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -0.626 5.735 1.602 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -0.619 7.158 2.203 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -1.663 7.813 2.304 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 0.519 7.736 2.679 0.00 0.00 -0.303 N ATOM 21 H LIG 1 0.310 8.635 3.096 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 1.934 7.443 2.429 0.00 0.00 +0.156 C ATOM 23 C LIG 1 2.767 8.630 2.923 0.00 0.00 +0.038 C ATOM 24 C LIG 1 2.467 6.183 3.139 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.995 5.761 4.198 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.575 5.542 2.646 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.845 4.762 3.244 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.008 5.412 1.250 0.00 0.00 +0.159 C ATOM 29 C LIG 1 4.812 4.096 1.112 0.00 0.00 +0.234 C ATOM 30 O LIG 1 5.391 3.595 2.079 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 4.937 3.486 -0.106 0.00 0.00 -0.302 N ATOM 32 H LIG 1 5.480 2.631 -0.058 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.093 3.676 -1.282 0.00 0.00 +0.159 C ATOM 34 C LIG 1 2.772 2.870 -1.279 0.00 0.00 +0.234 C ATOM 35 O LIG 1 1.717 3.489 -1.451 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 2.663 1.519 -1.194 0.00 0.00 -0.300 N ATOM 37 H LIG 1 1.679 1.284 -1.262 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 3.465 0.482 -0.489 0.00 0.00 +0.108 C ATOM 39 C LIG 1 3.362 0.712 1.025 0.00 0.00 +0.041 C ATOM 40 C LIG 1 2.797 -0.894 -0.818 0.00 0.00 +0.035 C ATOM 41 C LIG 1 3.579 -2.131 -0.347 0.00 0.00 +0.007 C ATOM 42 C LIG 1 2.718 -3.396 -0.257 0.00 0.00 +0.027 C ATOM 43 C LIG 1 2.141 -3.826 -1.575 0.00 0.00 -0.031 C ATOM 44 C LIG 1 0.838 -3.928 -1.892 0.00 0.00 -0.031 C ATOM 45 C LIG 1 -0.330 -3.563 -1.020 0.00 0.00 +0.027 C ATOM 46 C LIG 1 -1.521 -3.012 -1.815 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -1.219 -1.689 -2.536 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.428 -1.132 -3.298 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -3.251 -0.069 -2.546 0.00 0.00 +0.003 C ATOM 50 C LIG 1 -3.874 -0.600 -1.254 0.00 0.00 +0.035 C ATOM 51 C LIG 1 -5.586 1.373 -1.422 0.00 0.00 +0.041 C ENDROOT BRANCH 1 53 ATOM 52 C LIG 1 -6.780 -1.433 -0.735 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -5.974 -0.611 0.020 0.00 0.00 -0.300 N ATOM 54 H LIG 1 -5.965 -0.711 1.032 0.00 0.00 +0.150 HD ATOM 55 O LIG 1 -6.837 -1.381 -1.964 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C LIG 1 -7.569 -2.484 0.066 0.00 0.00 +0.163 C BRANCH 56 58 ATOM 57 C LIG 1 -9.695 -3.622 -0.575 0.00 0.00 +0.236 C ATOM 58 N LIG 1 -8.441 -3.156 -0.895 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -8.103 -3.215 -1.853 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 -10.189 -3.490 0.539 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 -10.416 -4.297 -1.757 0.00 0.00 +0.187 C BRANCH 61 63 ATOM 62 C LIG 1 -12.591 -5.061 -0.773 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -11.348 -5.335 -1.304 0.00 0.00 -0.300 N ATOM 64 H LIG 1 -10.896 -6.148 -0.906 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 -13.123 -3.953 -0.779 0.00 0.00 -0.274 OA BRANCH 62 66 ATOM 66 C LIG 1 -13.314 -6.299 -0.201 0.00 0.00 +0.159 C BRANCH 66 69 ATOM 67 C LIG 1 -13.999 -5.381 3.396 0.00 0.00 +0.109 C ATOM 68 C LIG 1 -13.391 -6.141 2.248 0.00 0.00 +0.211 C ATOM 69 N LIG 1 -13.972 -5.870 1.026 0.00 0.00 -0.304 N ATOM 70 H LIG 1 -14.472 -4.991 0.953 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 -12.465 -6.928 2.402 0.00 0.00 -0.276 OA ENDBRANCH 66 69 BRANCH 66 72 ATOM 72 C LIG 1 -14.312 -6.822 -1.247 0.00 0.00 +0.034 C BRANCH 72 73 ATOM 73 C LIG 1 -14.535 -8.348 -1.175 0.00 0.00 -0.015 C ATOM 74 C LIG 1 -15.250 -8.781 0.105 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -15.329 -8.818 -2.396 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 62 66 ENDBRANCH 61 63 BRANCH 61 76 ATOM 76 C LIG 1 -10.957 -3.287 -2.799 0.00 0.00 +0.141 C ATOM 77 C LIG 1 -11.323 -1.896 -2.284 0.00 0.00 +0.040 C BRANCH 76 78 ATOM 78 O LIG 1 -9.974 -3.137 -3.850 0.00 0.00 -0.390 OA ATOM 79 H LIG 1 -9.472 -2.315 -3.699 0.00 0.00 +0.210 HD ENDBRANCH 76 78 ENDBRANCH 61 76 ENDBRANCH 57 61 ENDBRANCH 56 58 BRANCH 56 80 ATOM 80 C LIG 1 -6.573 -3.463 0.721 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 -7.219 -4.514 1.589 0.00 0.00 -0.045 A ATOM 82 C LIG 1 -7.785 -4.165 2.821 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -8.412 -5.131 3.608 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -8.474 -6.453 3.175 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -7.901 -6.814 1.956 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -7.274 -5.850 1.165 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 56 80 ENDBRANCH 52 56 ENDBRANCH 1 53 BRANCH 38 87 ATOM 87 C LIG 1 4.892 0.444 -1.104 0.00 0.00 +0.237 C ATOM 88 N LIG 1 5.952 0.595 -0.227 0.00 0.00 -0.303 N ATOM 89 H LIG 1 5.811 0.216 0.705 0.00 0.00 +0.150 HD ATOM 90 O LIG 1 5.069 0.341 -2.320 0.00 0.00 -0.273 OA BRANCH 88 91 ATOM 91 C LIG 1 7.316 0.386 -0.720 0.00 0.00 +0.156 C ATOM 92 C LIG 1 8.316 1.129 0.157 0.00 0.00 +0.038 C BRANCH 91 93 ATOM 93 C LIG 1 7.614 -1.129 -0.706 0.00 0.00 +0.234 C ATOM 94 N LIG 1 8.688 -1.508 -1.488 0.00 0.00 -0.303 N ATOM 95 H LIG 1 9.390 -0.802 -1.673 0.00 0.00 +0.149 HD ATOM 96 O LIG 1 6.951 -1.921 -0.036 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 C LIG 1 9.179 -2.882 -1.446 0.00 0.00 +0.156 C ATOM 98 C LIG 1 9.816 -3.252 -2.778 0.00 0.00 +0.038 C BRANCH 97 99 ATOM 99 C LIG 1 10.215 -3.011 -0.309 0.00 0.00 +0.234 C ATOM 100 N LIG 1 10.497 -4.312 0.056 0.00 0.00 -0.303 N ATOM 101 H LIG 1 10.280 -5.028 -0.625 0.00 0.00 +0.149 HD ATOM 102 O LIG 1 10.756 -2.035 0.208 0.00 0.00 -0.274 OA BRANCH 100 103 ATOM 103 C LIG 1 11.614 -4.611 0.944 0.00 0.00 +0.156 C ATOM 104 C LIG 1 11.301 -5.845 1.779 0.00 0.00 +0.038 C BRANCH 103 105 ATOM 105 C LIG 1 12.877 -4.861 0.094 0.00 0.00 +0.234 C ATOM 106 N LIG 1 14.045 -4.883 0.814 0.00 0.00 -0.303 N ATOM 107 H LIG 1 14.031 -4.758 1.824 0.00 0.00 +0.149 HD ATOM 108 O LIG 1 12.837 -5.063 -1.120 0.00 0.00 -0.274 OA BRANCH 106 109 ATOM 109 C LIG 1 15.339 -5.205 0.226 0.00 0.00 +0.156 C ATOM 110 C LIG 1 15.938 -3.999 -0.485 0.00 0.00 +0.038 C BRANCH 109 111 ATOM 111 C LIG 1 16.250 -5.681 1.376 0.00 0.00 +0.234 C ATOM 112 N LIG 1 17.485 -6.142 0.994 0.00 0.00 -0.303 N ATOM 113 H LIG 1 17.702 -6.280 0.009 0.00 0.00 +0.149 HD ATOM 114 O LIG 1 15.890 -5.645 2.553 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C LIG 1 18.443 -6.693 1.946 0.00 0.00 +0.156 C ATOM 116 C LIG 1 19.119 -5.595 2.763 0.00 0.00 +0.038 C BRANCH 115 117 ATOM 117 C LIG 1 19.480 -7.503 1.152 0.00 0.00 +0.231 C ATOM 118 O LIG 1 19.523 -7.511 -0.078 0.00 0.00 -0.274 OA ATOM 119 N LIG 1 20.377 -8.223 1.884 0.00 0.00 -0.328 N ATOM 120 H LIG 1 21.020 -8.813 1.370 0.00 0.00 +0.145 HD ATOM 121 H LIG 1 20.242 -8.422 2.867 0.00 0.00 +0.145 HD ENDBRANCH 115 117 ENDBRANCH 112 115 ENDBRANCH 109 111 ENDBRANCH 106 109 ENDBRANCH 103 105 ENDBRANCH 100 103 ENDBRANCH 97 99 ENDBRANCH 94 97 ENDBRANCH 91 93 ENDBRANCH 88 91 ENDBRANCH 38 87 BRANCH 12 122 ATOM 122 C LIG 1 -4.960 5.811 2.175 0.00 0.00 +0.067 C BRANCH 122 123 ATOM 123 C LIG 1 -6.309 5.632 1.512 0.00 0.00 -0.045 A ATOM 124 C LIG 1 -6.408 5.584 0.113 0.00 0.00 +0.007 A ATOM 125 C LIG 1 -7.646 5.383 -0.500 0.00 0.00 +0.045 A ATOM 126 C LIG 1 -8.785 5.227 0.279 0.00 0.00 +0.117 A ATOM 127 C LIG 1 -8.711 5.277 1.667 0.00 0.00 +0.045 A ATOM 128 C LIG 1 -7.470 5.478 2.282 0.00 0.00 +0.007 A BRANCH 126 129 ATOM 129 O LIG 1 -9.969 5.016 -0.361 0.00 0.00 -0.507 OA ATOM 130 H LIG 1 -10.681 5.013 0.300 0.00 0.00 +0.292 HD ENDBRANCH 126 129 ENDBRANCH 122 123 ENDBRANCH 12 122 BRANCH 17 131 ATOM 131 C LIG 1 0.036 5.614 0.226 0.00 0.00 +0.069 C BRANCH 131 132 ATOM 132 C LIG 1 -0.709 6.224 -0.928 0.00 0.00 -0.020 A ATOM 133 C LIG 1 -0.681 7.583 -1.382 0.00 0.00 +0.003 A ATOM 134 C LIG 1 -1.491 7.661 -2.516 0.00 0.00 +0.047 A ATOM 135 C LIG 1 -1.690 8.848 -3.230 0.00 0.00 +0.026 A ATOM 136 C LIG 1 -1.042 9.997 -2.773 0.00 0.00 +0.002 A ATOM 137 C LIG 1 -0.224 9.956 -1.648 0.00 0.00 +0.001 A ATOM 138 N LIG 1 -1.983 6.401 -2.754 0.00 0.00 -0.360 N ATOM 139 H LIG 1 -2.554 6.145 -3.545 0.00 0.00 +0.165 HD ATOM 140 C LIG 1 -0.032 8.757 -0.949 0.00 0.00 +0.010 A ATOM 141 C LIG 1 -1.528 5.532 -1.803 0.00 0.00 +0.087 A ENDBRANCH 131 132 ENDBRANCH 17 131 BRANCH 28 142 ATOM 142 C LIG 1 4.850 6.592 0.753 0.00 0.00 +0.041 C BRANCH 142 143 ATOM 143 C LIG 1 6.110 6.846 1.586 0.00 0.00 +0.098 C BRANCH 143 144 ATOM 144 C LIG 1 6.798 8.127 1.173 0.00 0.00 +0.211 C ATOM 145 O LIG 1 6.386 8.886 0.304 0.00 0.00 -0.276 OA ATOM 146 N LIG 1 7.935 8.408 1.875 0.00 0.00 -0.329 N ATOM 147 H LIG 1 8.342 7.755 2.530 0.00 0.00 +0.145 HD ATOM 148 H LIG 1 8.469 9.223 1.603 0.00 0.00 +0.145 HD ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 28 142 BRANCH 33 149 ATOM 149 C LIG 1 4.881 3.472 -2.589 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 C LIG 1 5.437 4.790 -3.175 0.00 0.00 -0.015 C ATOM 151 C LIG 1 4.330 5.676 -3.755 0.00 0.00 +0.007 C ATOM 152 C LIG 1 6.466 4.482 -4.266 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 33 149 TORSDOF 34