REMARK Name = BDB004309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.373 1.355 -1.639 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.036 0.223 -0.658 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.480 0.817 -0.644 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -2.149 0.885 0.736 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.671 -0.498 1.134 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.600 -1.000 0.105 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.989 -1.112 -1.227 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -2.446 0.241 -1.694 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.827 2.163 -1.075 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.955 -0.697 0.247 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.759 -0.246 -0.809 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.122 0.048 -0.642 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.748 -0.116 0.598 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.967 -0.590 1.657 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.606 -0.878 1.478 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.232 0.177 0.821 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.203 -0.977 0.460 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.419 -1.001 -1.054 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.016 0.208 -1.540 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.531 1.372 -1.010 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.954 2.541 -1.643 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.528 3.777 -1.172 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.682 3.868 -0.073 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.266 2.700 0.568 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.691 1.441 0.110 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.864 -2.325 1.075 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.460 -2.695 2.291 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -10.169 -3.925 2.885 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.272 -4.798 2.277 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.665 -4.442 1.076 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.959 -3.215 0.478 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.964 4.892 -1.825 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.630 5.676 -1.360 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.728 2.042 -1.473 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 5.190 1.401 -0.393 0.00 0.00 -0.323 N ATOM 36 C LIG 1 4.788 2.576 -1.185 0.00 0.00 +0.120 C ATOM 37 C LIG 1 3.964 2.187 -2.434 0.00 0.00 +0.103 C ATOM 38 N LIG 1 2.799 1.308 -2.168 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 3.288 0.130 -1.411 0.00 0.00 +0.103 C ATOM 40 C LIG 1 4.098 0.439 -0.126 0.00 0.00 +0.120 C BRANCH 35 42 ATOM 41 C LIG 1 7.094 0.187 0.577 0.00 0.00 +0.145 A ATOM 42 C LIG 1 6.475 0.862 -0.506 0.00 0.00 +0.090 A ATOM 43 C LIG 1 7.248 0.968 -1.666 0.00 0.00 +0.138 A ATOM 44 N LIG 1 8.498 0.475 -1.832 0.00 0.00 -0.248 NA ATOM 45 C LIG 1 9.035 -0.166 -0.773 0.00 0.00 +0.129 A ATOM 46 C LIG 1 8.382 -0.336 0.440 0.00 0.00 +0.080 A BRANCH 45 47 ATOM 47 C LIG 1 10.428 -0.684 -0.955 0.00 0.00 +0.263 C ATOM 48 N LIG 1 11.300 -0.439 0.093 0.00 0.00 -0.299 N ATOM 49 H LIG 1 11.050 0.299 0.749 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 10.771 -1.265 -1.978 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 12.728 -0.677 -0.072 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.477 0.093 1.019 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.971 1.032 1.636 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.768 -0.305 1.260 0.00 0.00 -0.255 N ATOM 55 H LIG 1 15.282 0.229 1.948 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.374 -1.458 0.826 0.00 0.00 +0.219 C ATOM 57 O LIG 1 16.516 -1.738 1.176 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.593 -2.319 -0.141 0.00 0.00 +0.098 C ATOM 59 C LIG 1 13.090 -2.154 0.034 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 45 47 BRANCH 41 61 ATOM 60 C LIG 1 7.002 -0.414 2.897 0.00 0.00 +0.277 C ATOM 61 O LIG 1 6.365 0.111 1.742 0.00 0.00 -0.493 OA ENDBRANCH 41 61 ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 10