REMARK Name = BDB059957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.106 -1.140 1.536 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.217 -0.272 1.397 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.871 -0.080 1.257 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.508 0.747 0.791 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.688 -1.328 1.823 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.113 0.907 0.974 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -5.496 1.067 0.271 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.486 0.404 0.927 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.600 -0.575 1.181 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.378 2.232 -0.109 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.805 0.262 0.109 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -9.128 1.003 -0.384 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -7.780 1.058 -0.635 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -7.427 1.577 -1.440 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -9.588 0.423 0.603 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -10.036 1.713 -1.418 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -12.250 0.610 -1.544 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -11.414 1.525 -0.937 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -11.538 1.637 0.063 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -11.999 0.102 -2.636 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -13.520 0.248 -0.740 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -16.111 -0.243 -3.444 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -15.404 0.437 -2.303 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -14.456 -0.348 -1.684 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -14.068 -1.097 -2.248 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -15.665 1.589 -1.970 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -13.160 -0.705 0.409 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -14.328 -0.991 1.377 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -13.775 -1.362 2.758 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -15.236 -2.120 0.883 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 -9.734 3.207 -1.532 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 -8.735 3.475 -2.627 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -7.951 2.647 -3.075 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -8.735 4.758 -3.046 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -9.402 5.328 -2.616 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 -6.611 -1.123 -0.550 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 -5.855 -1.131 -1.883 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 -6.581 -0.358 -2.945 0.00 0.00 +0.305 C ATOM 39 O LIG 1 -7.598 -0.707 -3.519 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.042 0.865 -3.125 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -6.704 1.399 -3.630 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 -2.944 2.124 1.888 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 -3.468 1.900 3.306 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 -3.312 3.158 4.119 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -2.428 3.329 4.945 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -4.237 4.100 3.833 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -4.860 3.846 3.124 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 1.449 -0.415 1.728 0.00 0.00 +0.236 C ATOM 49 N LIG 1 2.273 -0.945 2.697 0.00 0.00 -0.305 N ATOM 50 H LIG 1 2.126 -1.900 3.003 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 1.747 0.579 1.066 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 3.620 -0.430 2.877 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 4.547 -1.204 1.941 0.00 0.00 +0.231 C ATOM 54 N LIG 1 5.151 -0.432 0.973 0.00 0.00 -0.303 N ATOM 55 H LIG 1 5.280 0.548 1.200 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 4.652 -2.428 2.006 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 6.166 -0.996 0.087 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 7.541 -0.711 0.734 0.00 0.00 +0.234 C ATOM 59 N LIG 1 8.581 -1.477 0.245 0.00 0.00 -0.302 N ATOM 60 H LIG 1 8.442 -1.897 -0.668 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 7.690 0.158 1.595 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 9.971 -1.121 0.561 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 10.449 -0.169 -0.559 0.00 0.00 +0.234 C ATOM 64 N LIG 1 11.582 0.559 -0.271 0.00 0.00 -0.302 N ATOM 65 H LIG 1 12.236 0.146 0.387 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 9.856 -0.065 -1.635 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 12.153 1.446 -1.274 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 12.976 0.606 -2.275 0.00 0.00 +0.231 C ATOM 69 O LIG 1 13.482 -0.483 -2.013 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 13.180 1.185 -3.501 0.00 0.00 -0.328 N ATOM 71 H LIG 1 12.505 1.853 -3.853 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 13.609 0.583 -4.195 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 13.047 2.525 -0.640 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 12.284 3.693 0.018 0.00 0.00 -0.015 C ATOM 75 C LIG 1 13.274 4.801 0.399 0.00 0.00 +0.007 C ATOM 76 C LIG 1 11.496 3.273 1.260 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 10.838 -2.389 0.646 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 12.123 -2.200 1.417 0.00 0.00 -0.045 A ATOM 79 C LIG 1 12.096 -1.931 2.793 0.00 0.00 +0.004 A ATOM 80 C LIG 1 13.283 -1.711 3.496 0.00 0.00 +0.000 A ATOM 81 C LIG 1 14.507 -1.760 2.832 0.00 0.00 +0.000 A ATOM 82 C LIG 1 14.543 -2.040 1.467 0.00 0.00 +0.000 A ATOM 83 C LIG 1 13.359 -2.268 0.765 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 6.086 -0.352 -1.304 0.00 0.00 +0.033 C BRANCH 84 85 ATOM 85 C LIG 1 5.040 -0.990 -2.225 0.00 0.00 +0.023 C BRANCH 85 86 ATOM 86 C LIG 1 3.602 -0.911 -1.698 0.00 0.00 +0.115 C BRANCH 86 87 ATOM 87 N LIG 1 2.658 -1.353 -2.716 0.00 0.00 -0.356 N ATOM 88 H LIG 1 1.780 -0.852 -2.670 0.00 0.00 +0.162 HD BRANCH 87 89 ATOM 89 C LIG 1 2.474 -2.668 -2.974 0.00 0.00 +0.188 C ATOM 90 N LIG 1 3.189 -3.626 -2.513 0.00 0.00 -0.269 NA ATOM 91 H LIG 1 2.825 -4.521 -2.840 0.00 0.00 +0.190 HD BRANCH 89 92 ATOM 92 N LIG 1 1.428 -2.862 -3.798 0.00 0.00 -0.370 N ATOM 93 H LIG 1 1.357 -2.144 -4.511 0.00 0.00 +0.159 HD ATOM 94 H LIG 1 1.383 -3.784 -4.213 0.00 0.00 +0.159 HD ENDBRANCH 89 92 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 95 ATOM 95 C LIG 1 0.185 -2.167 0.379 0.00 0.00 +0.141 C ATOM 96 C LIG 1 1.068 -3.364 0.711 0.00 0.00 +0.040 C BRANCH 95 97 ATOM 97 O LIG 1 -1.110 -2.690 0.030 0.00 0.00 -0.390 OA ATOM 98 H LIG 1 -1.683 -2.627 0.822 0.00 0.00 +0.210 HD ENDBRANCH 95 97 ENDBRANCH 1 95 TORSDOF 43