REMARK Name = BDB061460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.643 0.912 -1.476 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.336 0.130 -1.250 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.250 0.543 -1.682 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.288 -0.896 -0.345 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.308 -1.119 -0.161 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.137 -2.097 -0.292 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.021 -2.852 -1.633 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.620 -2.462 -2.636 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.182 -3.915 -1.754 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.120 -4.293 -2.698 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -1.436 -4.633 -0.734 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -0.193 -5.289 -1.374 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.116 -5.471 -2.593 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.832 -5.712 -0.573 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.590 -6.131 -1.115 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.262 -5.072 0.670 0.00 0.00 +0.159 C ATOM 17 C LIG 1 2.764 -4.718 0.583 0.00 0.00 +0.237 C ATOM 18 O LIG 1 3.576 -5.560 0.196 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.164 -3.457 0.983 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.314 -2.353 1.444 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.292 -1.317 2.009 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.502 -2.145 2.406 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.360 -1.721 0.403 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.199 -1.437 0.732 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 1.723 -1.415 -0.871 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.034 -0.810 -1.323 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.067 -1.273 -1.451 0.00 0.00 +0.187 C ATOM 28 C LIG 1 3.418 0.232 -1.531 0.00 0.00 +0.236 C ATOM 29 O LIG 1 2.557 1.113 -1.434 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.715 0.607 -1.727 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.815 1.587 -1.988 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.935 -0.194 -1.629 0.00 0.00 +0.168 C ATOM 33 C LIG 1 6.585 -0.144 -0.230 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.074 -1.180 0.243 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.768 0.986 0.502 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.243 0.759 1.377 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.321 2.374 0.354 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.203 3.127 -0.678 0.00 0.00 +0.234 C ATOM 39 O LIG 1 8.333 2.738 -0.989 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.769 4.292 -1.249 0.00 0.00 -0.305 N ATOM 41 H LIG 1 7.394 4.603 -1.984 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.445 4.898 -1.198 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.425 4.069 -1.982 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.777 3.124 -2.689 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.091 4.338 -1.854 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.535 3.538 -2.149 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.473 5.252 -0.900 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.420 4.645 0.506 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.170 3.738 0.868 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.542 5.145 1.424 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.720 4.727 2.334 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.952 6.488 1.459 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.418 6.460 2.164 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.812 6.645 1.000 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.747 5.028 0.166 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.605 5.083 -1.086 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.126 5.413 -2.173 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.938 4.802 -1.008 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.378 4.826 -1.919 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.695 4.182 0.086 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.707 2.643 -0.094 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.611 1.929 0.343 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 4.559 -3.232 1.343 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.549 2.112 -0.625 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -2.809 2.033 0.077 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.898 7.412 2.253 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.800 6.998 2.971 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.665 8.753 2.123 0.00 0.00 -0.328 N ATOM 69 H LIG 1 2.230 9.374 2.692 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 0.804 9.135 1.746 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 27 71 ATOM 71 C LIG 1 3.146 -1.888 -2.872 0.00 0.00 +0.141 C ATOM 72 C LIG 1 3.103 -3.410 -2.850 0.00 0.00 +0.040 C BRANCH 71 73 ATOM 73 O LIG 1 2.075 -1.430 -3.704 0.00 0.00 -0.390 OA ATOM 74 H LIG 1 1.239 -1.772 -3.342 0.00 0.00 +0.210 HD ENDBRANCH 71 73 ENDBRANCH 27 71 BRANCH 37 75 ATOM 75 C LIG 1 6.432 3.131 1.698 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 5.499 2.611 2.794 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 6.080 1.468 3.595 0.00 0.00 +0.211 C ATOM 78 O LIG 1 7.045 0.797 3.258 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 5.399 1.182 4.744 0.00 0.00 -0.329 N ATOM 80 H LIG 1 4.612 1.727 5.066 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 5.719 0.409 5.309 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 37 75 BRANCH 60 82 ATOM 82 C LIG 1 -6.159 4.657 0.100 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.359 6.154 0.163 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.015 6.880 1.308 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -6.233 8.257 1.361 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -6.806 8.908 0.272 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -7.155 8.207 -0.875 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -6.930 6.831 -0.928 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -7.017 10.250 0.374 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -7.503 10.549 -0.409 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 91 ATOM 91 C LIG 1 6.950 0.199 -2.698 0.00 0.00 +0.127 C BRANCH 91 92 ATOM 92 C LIG 1 7.566 -1.024 -3.343 0.00 0.00 +0.213 C ATOM 93 O LIG 1 7.088 -2.152 -3.303 0.00 0.00 -0.276 OA ATOM 94 N LIG 1 8.712 -0.776 -4.045 0.00 0.00 -0.329 N ATOM 95 H LIG 1 9.221 -1.589 -4.380 0.00 0.00 +0.145 HD ATOM 96 H LIG 1 9.242 0.077 -3.905 0.00 0.00 +0.145 HD ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 16 97 ATOM 97 C LIG 1 0.991 -5.918 1.926 0.00 0.00 +0.032 C BRANCH 97 98 ATOM 98 C LIG 1 1.263 -7.420 1.768 0.00 0.00 +0.003 C BRANCH 98 99 ATOM 99 C LIG 1 0.955 -8.166 3.070 0.00 0.00 +0.015 C BRANCH 99 100 ATOM 100 C LIG 1 1.169 -9.682 2.977 0.00 0.00 +0.077 C BRANCH 100 101 ATOM 101 N LIG 1 0.229 -10.337 2.076 0.00 0.00 -0.330 NA ATOM 102 H LIG 1 0.394 -10.029 1.119 0.00 0.00 +0.118 HD ATOM 103 H LIG 1 -0.724 -10.058 2.305 0.00 0.00 +0.118 HD ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 16 97 BRANCH 11 104 ATOM 104 C LIG 1 -2.301 -5.628 0.069 0.00 0.00 +0.034 C BRANCH 104 105 ATOM 105 C LIG 1 -3.186 -6.666 -0.662 0.00 0.00 -0.015 C ATOM 106 C LIG 1 -2.425 -7.568 -1.626 0.00 0.00 +0.007 C ATOM 107 C LIG 1 -4.411 -6.059 -1.350 0.00 0.00 +0.007 C ENDBRANCH 104 105 ENDBRANCH 11 104 BRANCH 6 108 ATOM 108 C LIG 1 -4.601 -1.931 0.116 0.00 0.00 +0.033 C BRANCH 108 109 ATOM 109 C LIG 1 -4.745 -1.253 1.479 0.00 0.00 +0.023 C BRANCH 109 110 ATOM 110 C LIG 1 -6.217 -1.101 1.868 0.00 0.00 +0.115 C BRANCH 110 111 ATOM 111 N LIG 1 -6.329 -0.605 3.233 0.00 0.00 -0.356 N ATOM 112 H LIG 1 -5.811 0.259 3.355 0.00 0.00 +0.162 HD BRANCH 111 113 ATOM 113 C LIG 1 -6.138 -1.386 4.318 0.00 0.00 +0.188 C ATOM 114 N LIG 1 -5.402 -0.991 5.292 0.00 0.00 -0.269 NA ATOM 115 H LIG 1 -5.381 -1.719 6.005 0.00 0.00 +0.190 HD BRANCH 113 116 ATOM 116 N LIG 1 -6.793 -2.563 4.304 0.00 0.00 -0.370 N ATOM 117 H LIG 1 -7.684 -2.477 3.827 0.00 0.00 +0.159 HD ATOM 118 H LIG 1 -6.919 -2.991 5.213 0.00 0.00 +0.159 HD ENDBRANCH 113 116 ENDBRANCH 111 113 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 6 108 BRANCH 1 119 ATOM 119 C LIG 1 -3.822 1.396 -2.931 0.00 0.00 +0.034 C BRANCH 119 121 ATOM 120 C LIG 1 -6.168 0.457 -3.310 0.00 0.00 +0.007 C ATOM 121 C LIG 1 -4.721 0.511 -3.811 0.00 0.00 -0.015 C ATOM 122 C LIG 1 -4.712 1.033 -5.250 0.00 0.00 +0.007 C ENDBRANCH 119 121 ENDBRANCH 1 119 TORSDOF 26