REMARK Name = BDB006047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.326 -0.703 -3.812 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.174 -1.025 -2.580 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -2.075 0.136 -2.156 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 -7.178 -1.621 0.279 0.00 0.00 +0.176 C ATOM 5 C LIG 1 -7.461 -0.391 -0.588 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -7.892 -0.528 -1.736 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 -7.370 0.855 0.011 0.00 0.00 -0.285 N ATOM 8 C LIG 1 -6.581 1.221 1.198 0.00 0.00 +0.078 C ATOM 9 C LIG 1 -6.764 2.749 1.323 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -7.900 3.111 0.386 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -5.059 0.965 1.114 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -4.571 -0.475 1.259 0.00 0.00 +0.111 C ATOM 13 N LIG 1 -4.700 -1.252 0.030 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -3.984 -1.023 -1.140 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -2.896 -0.198 -1.005 0.00 0.00 -0.299 N ATOM 16 H LIG 1 -2.409 -0.259 -0.125 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -4.307 -1.502 -2.222 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 -7.848 2.047 -0.711 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.801 -2.213 -0.027 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 -8.546 -3.622 0.831 0.00 0.00 +0.230 C ATOM 21 N LIG 1 -8.251 -2.579 -0.013 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -8.569 -2.600 -0.980 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -7.965 -3.760 1.908 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -9.604 -4.627 0.298 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -10.868 -3.934 -0.215 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 -10.752 -5.251 2.397 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -9.879 -5.679 1.309 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -8.974 -5.932 1.720 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 -9.262 1.976 -1.328 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -10.167 1.212 -0.614 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -9.772 0.613 0.100 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -9.595 2.692 -2.273 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -11.562 1.038 -1.049 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -12.483 0.320 -0.009 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -13.121 -0.408 -1.226 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -11.789 -0.182 -1.972 0.00 0.00 +0.023 C BRANCH 34 37 ATOM 37 C LIG 1 -13.419 1.198 0.929 0.00 0.00 -0.043 A ATOM 38 C LIG 1 -14.210 2.257 0.438 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -15.022 3.032 1.272 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -15.074 2.763 2.636 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -14.318 1.720 3.159 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -13.508 0.952 2.315 0.00 0.00 +0.004 A ENDBRANCH 34 37 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 0.779 0.338 -3.603 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 1.781 -0.069 -2.521 0.00 0.00 +0.019 C BRANCH 44 45 ATOM 45 C LIG 1 3.084 0.725 -2.627 0.00 0.00 +0.106 C BRANCH 45 46 ATOM 46 N LIG 1 4.045 0.352 -1.603 0.00 0.00 -0.299 N ATOM 47 H LIG 1 4.686 1.103 -1.348 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 4.667 -0.872 -1.652 0.00 0.00 +0.302 C ATOM 49 N LIG 1 5.553 -1.134 -0.604 0.00 0.00 -0.283 N ATOM 50 C LIG 1 5.592 -0.334 0.634 0.00 0.00 +0.141 C ATOM 51 C LIG 1 6.886 0.468 0.858 0.00 0.00 +0.176 C ATOM 52 C LIG 1 7.852 -0.022 1.952 0.00 0.00 +0.238 C ATOM 53 O LIG 1 8.461 0.828 2.620 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 8.210 -1.345 2.080 0.00 0.00 -0.285 N ATOM 55 C LIG 1 7.581 -2.544 1.512 0.00 0.00 +0.078 C ATOM 56 C LIG 1 8.410 -3.710 2.080 0.00 0.00 +0.025 C ATOM 57 C LIG 1 8.898 -3.176 3.417 0.00 0.00 +0.034 C ATOM 58 C LIG 1 7.550 -2.589 -0.015 0.00 0.00 +0.041 C ATOM 59 C LIG 1 9.219 -1.721 3.093 0.00 0.00 +0.162 C ATOM 60 C LIG 1 6.140 -2.470 -0.588 0.00 0.00 +0.111 C ATOM 61 O LIG 1 4.439 -1.683 -2.546 0.00 0.00 -0.253 OA BRANCH 51 62 ATOM 62 N LIG 1 7.670 0.781 -0.338 0.00 0.00 -0.301 N ATOM 63 H LIG 1 8.614 0.419 -0.404 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 7.226 1.669 -1.288 0.00 0.00 +0.230 C ATOM 65 O LIG 1 6.117 2.201 -1.220 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 8.236 1.957 -2.419 0.00 0.00 +0.137 C ATOM 67 C LIG 1 9.206 3.035 -1.947 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 7.547 2.434 -3.633 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 6.824 3.098 -3.340 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 6.910 1.338 -4.354 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 51 62 BRANCH 59 71 ATOM 71 C LIG 1 10.644 -1.538 2.513 0.00 0.00 +0.234 C ATOM 72 N LIG 1 10.967 -0.223 2.236 0.00 0.00 -0.310 N ATOM 73 H LIG 1 10.271 0.480 2.499 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 11.417 -2.470 2.308 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 12.243 0.177 1.625 0.00 0.00 +0.080 C ATOM 76 C LIG 1 12.238 1.631 1.045 0.00 0.00 +0.039 C ATOM 77 C LIG 1 13.080 1.062 -0.131 0.00 0.00 +0.012 C ATOM 78 C LIG 1 12.440 -0.309 0.166 0.00 0.00 +0.023 C BRANCH 76 79 ATOM 79 C LIG 1 12.833 2.818 1.911 0.00 0.00 -0.043 A ATOM 80 C LIG 1 14.079 2.736 2.564 0.00 0.00 +0.004 A ATOM 81 C LIG 1 14.594 3.794 3.318 0.00 0.00 +0.000 A ATOM 82 C LIG 1 13.871 4.975 3.443 0.00 0.00 +0.000 A ATOM 83 C LIG 1 12.638 5.096 2.813 0.00 0.00 +0.000 A ATOM 84 C LIG 1 12.132 4.032 2.062 0.00 0.00 +0.004 A ENDBRANCH 76 79 ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19