REMARK Name = BDB004246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.299 0.870 1.167 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.628 0.650 2.541 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.773 0.811 1.894 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.544 -0.512 1.783 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.876 -0.288 1.064 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.651 0.746 1.766 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.961 2.048 1.855 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.632 1.873 2.592 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.073 1.290 0.592 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.014 0.863 1.438 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.582 0.330 0.274 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.950 0.458 0.000 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.804 1.124 0.888 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.251 1.649 2.061 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.883 1.517 2.326 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.304 1.245 0.632 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.106 0.009 1.120 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.575 0.203 0.721 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.795 0.399 -0.677 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.939 1.263 -1.301 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.340 1.680 -2.573 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.551 2.567 -3.292 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.365 3.052 -2.757 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -8.961 2.626 -1.489 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.724 1.697 -0.757 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.548 -1.366 0.752 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.775 -2.059 1.702 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.226 -3.311 1.414 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.440 -3.895 0.170 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.200 -3.225 -0.784 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.747 -1.971 -0.498 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.983 2.950 -4.527 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.328 3.555 -4.911 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.963 -0.372 0.562 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 10.988 -1.088 0.252 0.00 0.00 -0.281 N ATOM 36 C LIG 1 10.521 -2.368 -0.008 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.137 -3.415 0.032 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.102 -2.241 -0.352 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.210 -3.214 -0.748 0.00 0.00 +0.015 A ATOM 40 C LIG 1 6.894 -2.815 -1.015 0.00 0.00 +0.027 A ATOM 41 C LIG 1 6.471 -1.469 -0.880 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.143 -1.074 -1.144 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.833 0.248 -0.547 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.462 0.769 -1.043 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.328 -0.168 -0.851 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 2.699 -1.452 -1.494 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.944 1.228 -0.930 0.00 0.00 +0.252 C ATOM 48 O LIG 1 7.196 0.836 -0.355 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.053 -2.063 -1.051 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.448 -0.506 -0.504 0.00 0.00 +0.147 A ATOM 51 C LIG 1 8.744 -0.907 -0.228 0.00 0.00 +0.025 A ATOM 52 C LIG 1 9.910 -0.101 0.229 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 13.879 2.125 -1.699 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 13.534 1.215 -0.950 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.183 1.472 0.351 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.231 2.442 0.631 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.531 0.632 1.222 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.024 1.082 2.249 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.334 -0.821 0.764 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.427 -1.180 -0.249 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.401 -0.212 -1.421 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7