REMARK Name = BDB042190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.130 0.622 1.101 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.772 1.991 1.312 0.00 0.00 +0.096 C BRANCH 2 3 ATOM 3 C LIG 1 -2.452 2.475 0.047 0.00 0.00 +0.216 C ATOM 4 N LIG 1 -3.698 1.945 -0.253 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -4.445 0.963 0.548 0.00 0.00 +0.126 C ATOM 6 C LIG 1 -5.211 -0.030 -0.369 0.00 0.00 +0.071 C ATOM 7 C LIG 1 -5.719 -1.216 0.454 0.00 0.00 +0.026 C ATOM 8 N LIG 1 -6.221 0.641 -1.234 0.00 0.00 -0.295 NA ATOM 9 C LIG 1 -5.817 2.032 -1.570 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.301 2.293 -1.544 0.00 0.00 +0.123 C ATOM 11 O LIG 1 -1.883 3.286 -0.682 0.00 0.00 -0.276 OA BRANCH 8 12 ATOM 12 C LIG 1 -7.609 0.593 -0.725 0.00 0.00 +0.105 C BRANCH 12 13 ATOM 13 C LIG 1 -8.709 1.028 -1.747 0.00 0.00 +0.085 C ATOM 14 N LIG 1 -10.104 0.917 -1.261 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 -10.608 -0.473 -1.233 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -9.761 -1.543 -1.980 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -10.616 -2.776 -2.322 0.00 0.00 +0.025 C ATOM 18 N LIG 1 -9.078 -1.090 -3.200 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 -8.266 -1.694 -3.334 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -8.616 0.305 -3.113 0.00 0.00 +0.101 C BRANCH 14 21 ATOM 21 C LIG 1 -10.377 1.699 -0.051 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 -11.823 1.673 0.453 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -12.858 1.679 -0.464 0.00 0.00 -0.268 N ATOM 24 C LIG 1 -14.140 1.242 -0.222 0.00 0.00 +0.056 A ATOM 25 C LIG 1 -14.908 1.371 -1.308 0.00 0.00 +0.042 A ATOM 26 N LIG 1 -16.204 0.966 -1.317 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -16.779 1.069 -2.149 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -16.814 0.404 -0.212 0.00 0.00 +0.253 A ATOM 29 C LIG 1 -15.950 0.215 1.003 0.00 0.00 +0.023 A ATOM 30 O LIG 1 -17.998 0.098 -0.231 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 -14.173 1.953 -2.460 0.00 0.00 +0.074 C ATOM 32 C LIG 1 -14.675 0.643 0.969 0.00 0.00 +0.034 A ATOM 33 C LIG 1 -12.828 2.305 -1.808 0.00 0.00 +0.120 C ATOM 34 O LIG 1 -12.009 1.687 1.696 0.00 0.00 -0.274 OA BRANCH 29 35 ATOM 35 C LIG 1 -16.588 -0.400 2.212 0.00 0.00 +0.075 C BRANCH 35 36 ATOM 36 C LIG 1 -16.468 -1.906 2.249 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -15.330 -2.523 2.804 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -15.219 -3.920 2.825 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -16.249 -4.696 2.295 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -16.166 -6.036 2.345 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -17.371 -4.101 1.712 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -17.484 -2.710 1.695 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 0.286 0.701 0.529 0.00 0.00 +0.010 C BRANCH 43 44 ATOM 44 C LIG 1 1.319 1.100 1.574 0.00 0.00 +0.096 C BRANCH 44 50 ATOM 45 N LIG 1 5.774 1.499 0.077 0.00 0.00 -0.295 NA ATOM 46 C LIG 1 5.443 2.801 -0.532 0.00 0.00 +0.071 C ATOM 47 C LIG 1 6.469 3.913 -0.333 0.00 0.00 +0.026 C ATOM 48 C LIG 1 4.071 3.274 0.044 0.00 0.00 +0.126 C ATOM 49 N LIG 1 3.103 2.188 0.223 0.00 0.00 -0.299 N ATOM 50 C LIG 1 2.148 2.315 1.216 0.00 0.00 +0.216 C ATOM 51 O LIG 1 1.983 3.358 1.856 0.00 0.00 -0.276 OA ATOM 52 C LIG 1 3.362 1.006 -0.588 0.00 0.00 +0.123 C ATOM 53 C LIG 1 4.774 0.471 -0.310 0.00 0.00 +0.103 C BRANCH 45 54 ATOM 54 C LIG 1 7.136 0.976 -0.079 0.00 0.00 +0.105 C BRANCH 54 56 ATOM 55 N LIG 1 9.442 0.654 1.010 0.00 0.00 -0.287 NA ATOM 56 C LIG 1 8.174 1.442 0.996 0.00 0.00 +0.085 C ATOM 57 C LIG 1 7.497 1.526 2.415 0.00 0.00 +0.101 C ATOM 58 N LIG 1 8.463 1.454 3.520 0.00 0.00 -0.313 NA ATOM 59 H LIG 1 7.999 1.572 4.411 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 9.148 0.153 3.477 0.00 0.00 +0.096 C ATOM 61 C LIG 1 9.444 -0.386 2.041 0.00 0.00 +0.100 C BRANCH 55 62 ATOM 62 C LIG 1 9.946 0.220 -0.303 0.00 0.00 +0.181 C BRANCH 62 72 ATOM 63 C LIG 1 15.286 -2.076 0.886 0.00 0.00 +0.023 A ATOM 64 C LIG 1 15.248 -3.583 0.802 0.00 0.00 +0.253 A ATOM 65 O LIG 1 16.209 -4.288 1.107 0.00 0.00 -0.268 OA ATOM 66 N LIG 1 14.065 -4.129 0.358 0.00 0.00 -0.324 N ATOM 67 H LIG 1 14.040 -5.139 0.281 0.00 0.00 +0.169 HD ATOM 68 C LIG 1 12.978 -3.367 0.054 0.00 0.00 +0.042 A ATOM 69 C LIG 1 11.672 -3.904 -0.391 0.00 0.00 +0.074 C ATOM 70 C LIG 1 10.850 -2.610 -0.495 0.00 0.00 +0.120 C ATOM 71 N LIG 1 11.765 -1.499 -0.175 0.00 0.00 -0.268 N ATOM 72 C LIG 1 11.443 -0.144 -0.208 0.00 0.00 +0.234 C ATOM 73 O LIG 1 12.291 0.751 -0.136 0.00 0.00 -0.274 OA ATOM 74 C LIG 1 12.987 -2.038 0.152 0.00 0.00 +0.056 A ATOM 75 C LIG 1 14.176 -1.367 0.590 0.00 0.00 +0.034 A BRANCH 63 76 ATOM 76 C LIG 1 16.595 -1.437 1.270 0.00 0.00 +0.075 C BRANCH 76 81 ATOM 77 C LIG 1 19.988 -0.928 -3.437 0.00 0.00 +0.044 C ATOM 78 C LIG 1 19.167 -1.029 -2.184 0.00 0.00 -0.050 A ATOM 79 C LIG 1 19.220 -2.187 -1.402 0.00 0.00 +0.003 A ATOM 80 C LIG 1 18.410 -2.307 -0.269 0.00 0.00 +0.004 A ATOM 81 C LIG 1 17.528 -1.277 0.087 0.00 0.00 -0.043 A ATOM 82 C LIG 1 17.476 -0.119 -0.701 0.00 0.00 +0.004 A ATOM 83 C LIG 1 18.297 0.004 -1.825 0.00 0.00 +0.003 A ENDBRANCH 76 81 ENDBRANCH 63 76 ENDBRANCH 62 72 ENDBRANCH 55 62 ENDBRANCH 54 56 ENDBRANCH 45 54 ENDBRANCH 44 50 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17