REMARK Name = BDB004330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.238 2.185 -1.639 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.436 1.489 -0.472 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.920 1.532 -0.853 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.354 0.341 -1.728 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.480 -0.957 -0.924 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.337 -0.768 0.256 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.870 0.313 1.146 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.832 1.634 0.377 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -2.077 2.735 -1.641 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 -0.786 3.249 -1.994 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.722 -0.958 0.167 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.402 -1.135 -1.044 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.798 -1.261 -1.101 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.575 -1.237 0.064 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -6.905 -1.143 1.286 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.510 -1.011 1.328 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.099 -1.261 -0.049 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -9.775 0.137 -0.013 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -9.879 0.614 1.437 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.670 -0.262 2.250 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.485 -1.603 2.053 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.113 -2.438 2.980 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.021 -3.818 2.843 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.296 -4.382 1.801 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.663 -3.550 0.875 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.761 -2.152 0.986 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.188 1.159 -0.975 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.758 1.309 -2.251 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.233 2.223 -3.167 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.123 2.991 -2.827 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.540 2.849 -1.570 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.072 1.945 -0.648 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -11.664 -4.597 3.760 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.738 -5.497 3.397 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 1.608 2.786 -1.310 0.00 0.00 +0.090 C BRANCH 35 47 ATOM 36 N LIG 1 10.646 -1.115 1.184 0.00 0.00 -0.281 N ATOM 37 C LIG 1 10.036 -0.183 0.352 0.00 0.00 +0.251 C ATOM 38 O LIG 1 10.568 0.723 -0.257 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 8.605 -0.509 0.336 0.00 0.00 +0.083 A ATOM 40 C LIG 1 8.418 -1.685 1.068 0.00 0.00 -0.014 A ATOM 41 C LIG 1 7.147 -2.232 1.237 0.00 0.00 +0.006 A ATOM 42 C LIG 1 6.043 -1.567 0.682 0.00 0.00 +0.008 A ATOM 43 C LIG 1 6.251 -0.387 -0.037 0.00 0.00 +0.005 A ATOM 44 C LIG 1 5.257 0.567 -0.633 0.00 0.00 +0.036 C ATOM 45 C LIG 1 4.107 -0.081 -1.408 0.00 0.00 +0.030 C ATOM 46 C LIG 1 3.111 0.965 -1.922 0.00 0.00 +0.085 C ATOM 47 N LIG 1 2.583 1.789 -0.825 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 3.662 2.469 -0.091 0.00 0.00 +0.085 C ATOM 49 C LIG 1 4.684 1.479 0.465 0.00 0.00 +0.030 C ATOM 50 C LIG 1 6.241 1.321 -1.559 0.00 0.00 +0.240 C ATOM 51 O LIG 1 7.553 1.291 -0.948 0.00 0.00 -0.490 OA ATOM 52 C LIG 1 7.533 0.130 -0.225 0.00 0.00 +0.137 A ATOM 53 C LIG 1 9.730 -2.174 1.582 0.00 0.00 +0.144 C BRANCH 36 60 ATOM 54 O LIG 1 16.098 -0.777 0.447 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 14.903 -0.886 0.715 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.085 -1.705 -0.024 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.524 -2.178 -0.800 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.741 -1.949 0.153 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.164 -2.775 -0.556 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 12.088 -1.255 1.357 0.00 0.00 +0.163 C ATOM 61 C LIG 1 12.798 0.060 1.679 0.00 0.00 +0.041 C ATOM 62 C LIG 1 14.279 -0.204 1.909 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 7