REMARK Name = BDB006039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 -2.974 1.850 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.931 -2.022 2.450 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.397 -0.613 2.728 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -1.409 0.267 3.467 0.00 0.00 +0.106 C BRANCH 4 5 ATOM 5 N LIG 1 -2.673 0.389 2.769 0.00 0.00 -0.299 N ATOM 6 H LIG 1 -3.321 -0.365 2.916 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -2.803 1.158 1.643 0.00 0.00 +0.302 C ATOM 8 N LIG 1 -4.059 1.144 1.034 0.00 0.00 -0.283 N ATOM 9 C LIG 1 -4.130 1.835 -0.269 0.00 0.00 +0.141 C ATOM 10 C LIG 1 -5.486 2.131 -0.918 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -6.460 1.039 -1.434 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -7.527 1.408 -1.957 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 -6.252 -0.308 -1.274 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.091 -1.037 -0.791 0.00 0.00 +0.078 C ATOM 15 C LIG 1 -5.261 -2.417 -1.433 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -6.768 -2.634 -1.464 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -5.046 -1.118 0.740 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -7.348 -1.225 -1.610 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.145 0.243 1.423 0.00 0.00 +0.111 C ATOM 20 O LIG 1 -1.860 1.810 1.199 0.00 0.00 -0.253 OA BRANCH 10 21 ATOM 21 N LIG 1 -6.296 3.032 -0.080 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -6.964 2.600 0.545 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -6.500 4.350 -0.425 0.00 0.00 +0.230 C ATOM 24 O LIG 1 -5.874 4.911 -1.323 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -7.587 5.058 0.415 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -8.968 4.606 -0.064 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N LIG 1 -7.497 6.528 0.271 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -7.323 6.717 -0.722 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -6.386 7.083 1.038 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 10 21 BRANCH 18 30 ATOM 30 C LIG 1 -8.513 -1.050 -0.610 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -9.760 -1.292 -1.153 0.00 0.00 -0.310 N ATOM 32 H LIG 1 -9.838 -1.186 -2.157 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -8.336 -0.778 0.578 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -10.982 -1.071 -0.368 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -12.156 -1.881 -0.977 0.00 0.00 +0.039 C ATOM 36 C LIG 1 -12.761 -1.214 -2.232 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -12.940 0.301 -2.170 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -11.727 1.022 -1.602 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -11.291 0.429 -0.266 0.00 0.00 +0.023 C BRANCH 35 40 ATOM 40 C LIG 1 -13.166 -2.311 0.086 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -14.211 -1.496 0.536 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -15.100 -1.941 1.519 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -14.953 -3.207 2.077 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -13.915 -4.029 1.654 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -13.026 -3.583 0.673 0.00 0.00 +0.004 A ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 18 30 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 0.202 -2.968 0.316 0.00 0.00 +0.019 C BRANCH 46 47 ATOM 47 C LIG 1 0.773 -1.700 -0.320 0.00 0.00 +0.106 C BRANCH 47 59 ATOM 48 C LIG 1 6.657 -1.566 -0.123 0.00 0.00 +0.176 C ATOM 49 C LIG 1 7.382 -0.648 0.879 0.00 0.00 +0.238 C ATOM 50 O LIG 1 8.331 -1.075 1.544 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 6.949 0.653 1.013 0.00 0.00 -0.285 N ATOM 52 C LIG 1 5.710 1.226 0.487 0.00 0.00 +0.078 C ATOM 53 C LIG 1 5.977 2.732 0.583 0.00 0.00 +0.025 C ATOM 54 C LIG 1 6.774 2.855 1.882 0.00 0.00 +0.034 C ATOM 55 C LIG 1 4.444 0.878 1.301 0.00 0.00 +0.041 C ATOM 56 C LIG 1 4.280 -0.560 1.790 0.00 0.00 +0.111 C ATOM 57 N LIG 1 4.300 -1.570 0.736 0.00 0.00 -0.283 N ATOM 58 C LIG 1 3.192 -1.987 0.011 0.00 0.00 +0.302 C ATOM 59 N LIG 1 2.035 -1.295 0.269 0.00 0.00 -0.299 N ATOM 60 H LIG 1 2.140 -0.309 0.427 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 3.223 -2.931 -0.774 0.00 0.00 -0.253 OA ATOM 62 C LIG 1 7.673 1.608 1.871 0.00 0.00 +0.162 C ATOM 63 C LIG 1 5.545 -2.336 0.588 0.00 0.00 +0.141 C BRANCH 48 65 ATOM 64 C LIG 1 8.113 -2.386 -1.955 0.00 0.00 +0.230 C ATOM 65 N LIG 1 7.672 -2.488 -0.648 0.00 0.00 -0.301 N ATOM 66 H LIG 1 8.344 -2.840 0.028 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 7.651 -1.571 -2.754 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 9.226 -3.395 -2.314 0.00 0.00 +0.137 C ATOM 69 C LIG 1 9.723 -3.210 -3.745 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 7.713 -5.268 -2.844 0.00 0.00 +0.101 C ATOM 71 N LIG 1 8.810 -4.786 -2.013 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 8.507 -4.824 -1.042 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 48 65 BRANCH 62 73 ATOM 73 C LIG 1 9.074 2.046 1.385 0.00 0.00 +0.234 C ATOM 74 N LIG 1 9.350 1.813 0.056 0.00 0.00 -0.310 N ATOM 75 H LIG 1 8.769 1.136 -0.423 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 9.819 2.688 2.126 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 10.549 2.292 -0.638 0.00 0.00 +0.080 C ATOM 78 C LIG 1 11.893 1.830 -0.007 0.00 0.00 +0.039 C ATOM 79 C LIG 1 13.104 2.468 -0.724 0.00 0.00 +0.010 C ATOM 80 C LIG 1 12.989 3.987 -0.796 0.00 0.00 +0.001 C ATOM 81 C LIG 1 11.698 4.401 -1.491 0.00 0.00 +0.002 C ATOM 82 C LIG 1 10.480 3.823 -0.782 0.00 0.00 +0.023 C BRANCH 78 83 ATOM 83 C LIG 1 12.018 0.312 0.053 0.00 0.00 -0.043 A ATOM 84 C LIG 1 12.331 -0.464 -1.074 0.00 0.00 +0.004 A ATOM 85 C LIG 1 12.473 -1.850 -0.966 0.00 0.00 +0.000 A ATOM 86 C LIG 1 12.278 -2.483 0.261 0.00 0.00 +0.000 A ATOM 87 C LIG 1 11.933 -1.730 1.379 0.00 0.00 +0.000 A ATOM 88 C LIG 1 11.809 -0.344 1.277 0.00 0.00 +0.004 A ENDBRANCH 78 83 ENDBRANCH 74 77 ENDBRANCH 62 73 ENDBRANCH 47 59 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19