REMARK Name = BDB004280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.404 1.033 -2.228 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -1.210 -0.269 -2.407 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.571 -0.965 -1.093 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.193 -0.023 -0.155 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -1.303 1.097 0.186 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.956 1.891 -1.075 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.571 0.190 -0.143 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -4.181 0.900 0.904 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -5.566 1.123 0.959 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.411 0.630 -0.038 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.824 -0.098 -1.079 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.438 -0.319 -1.119 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -7.927 0.825 -0.015 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -8.717 -0.243 0.786 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -8.641 0.092 2.278 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.247 1.356 2.580 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -8.955 2.378 1.718 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -9.343 3.650 2.140 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.102 4.753 1.330 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -8.480 4.607 0.095 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.100 3.334 -0.334 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.339 2.206 0.471 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.386 -1.683 0.431 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -7.370 -2.403 1.078 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.084 -3.720 0.711 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.807 -4.336 -0.307 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.814 -3.634 -0.964 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.100 -2.316 -0.600 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -9.494 5.976 1.786 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -9.271 6.644 1.117 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 1.125 0.810 -2.167 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 9.286 -0.425 -0.575 0.00 0.00 -0.282 N ATOM 33 C LIG 1 9.068 -0.764 0.749 0.00 0.00 +0.248 C ATOM 34 O LIG 1 9.879 -0.844 1.649 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 7.625 -0.977 0.905 0.00 0.00 +0.045 A ATOM 36 C LIG 1 7.009 -0.677 -0.318 0.00 0.00 -0.017 A ATOM 37 C LIG 1 5.632 -0.769 -0.467 0.00 0.00 +0.013 A ATOM 38 C LIG 1 4.906 -1.181 0.646 0.00 0.00 +0.004 A ATOM 39 C LIG 1 3.423 -1.321 0.857 0.00 0.00 +0.036 C ATOM 40 C LIG 1 2.768 0.043 1.149 0.00 0.00 +0.030 C ATOM 41 C LIG 1 2.441 0.821 -0.125 0.00 0.00 +0.085 C ATOM 42 N LIG 1 1.579 0.025 -1.011 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 2.259 -1.206 -1.431 0.00 0.00 +0.085 C ATOM 44 C LIG 1 2.647 -2.074 -0.233 0.00 0.00 +0.030 C ATOM 45 C LIG 1 3.486 -2.175 2.148 0.00 0.00 +0.240 C ATOM 46 O LIG 1 4.705 -1.864 2.857 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 5.558 -1.482 1.853 0.00 0.00 +0.125 A ATOM 48 C LIG 1 6.925 -1.379 2.024 0.00 0.00 +0.059 A ATOM 49 C LIG 1 8.040 -0.243 -1.306 0.00 0.00 +0.144 C BRANCH 32 56 ATOM 50 O LIG 1 13.849 0.692 1.338 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 12.886 0.459 0.610 0.00 0.00 +0.219 C ATOM 52 N LIG 1 12.077 1.478 0.184 0.00 0.00 -0.255 N ATOM 53 H LIG 1 12.291 2.386 0.572 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 10.923 1.400 -0.550 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.201 2.388 -0.693 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 10.555 0.034 -1.130 0.00 0.00 +0.163 C ATOM 57 C LIG 1 11.699 -0.976 -1.091 0.00 0.00 +0.041 C ATOM 58 C LIG 1 12.531 -0.940 0.178 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7