REMARK Name = BDB004336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.073 0.683 2.245 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.026 0.677 3.382 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.313 0.091 2.944 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.872 0.823 1.707 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.333 1.330 1.862 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.751 0.072 1.312 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -2.496 -0.135 0.650 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.909 1.859 1.123 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.464 1.219 0.931 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.032 -0.278 0.846 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.177 0.355 1.339 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.453 -0.012 0.897 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.621 -1.029 -0.053 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.474 -1.665 -0.548 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.202 -1.298 -0.098 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.998 -1.445 -0.561 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.541 -0.538 -1.696 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.972 -0.981 -2.028 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.875 -0.959 -0.920 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.402 -1.514 0.237 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.378 -1.818 1.192 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -12.005 -2.403 2.395 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.673 -2.685 2.660 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.698 -2.367 1.712 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.046 -1.749 0.497 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.406 0.973 -1.509 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.366 1.649 -2.174 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.193 3.027 -2.030 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.055 3.756 -1.218 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.086 3.105 -0.547 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.260 1.725 -0.689 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.928 -2.730 3.346 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -13.805 -2.462 3.027 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.695 -0.732 2.084 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 5.404 -0.313 -0.130 0.00 0.00 -0.323 N ATOM 36 C LIG 1 4.254 -0.992 -0.769 0.00 0.00 +0.120 C ATOM 37 C LIG 1 2.932 -0.591 -0.070 0.00 0.00 +0.103 C ATOM 38 N LIG 1 2.963 -0.895 1.369 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 4.101 -0.204 1.999 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.452 -0.570 1.332 0.00 0.00 +0.120 C BRANCH 35 42 ATOM 41 C LIG 1 7.077 -1.235 -1.781 0.00 0.00 +0.145 A ATOM 42 C LIG 1 6.665 -0.348 -0.757 0.00 0.00 +0.090 A ATOM 43 C LIG 1 7.627 0.605 -0.369 0.00 0.00 +0.138 A ATOM 44 N LIG 1 8.886 0.725 -0.854 0.00 0.00 -0.248 NA ATOM 45 C LIG 1 9.218 -0.153 -1.829 0.00 0.00 +0.129 A ATOM 46 C LIG 1 8.364 -1.127 -2.322 0.00 0.00 +0.080 A BRANCH 45 47 ATOM 47 C LIG 1 10.605 -0.026 -2.381 0.00 0.00 +0.263 C ATOM 48 N LIG 1 11.386 0.915 -1.742 0.00 0.00 -0.299 N ATOM 49 H LIG 1 10.859 1.540 -1.130 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 10.987 -0.706 -3.327 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 12.662 1.362 -2.277 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.101 2.589 -1.470 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.492 3.658 -1.507 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.121 2.406 -0.567 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.342 3.211 0.004 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.578 1.208 -0.080 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.253 1.164 0.945 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.147 -0.034 -0.817 0.00 0.00 +0.098 C ATOM 59 C LIG 1 13.754 0.291 -2.250 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 45 47 BRANCH 41 61 ATOM 60 C LIG 1 6.630 -3.178 -3.124 0.00 0.00 +0.277 C ATOM 61 O LIG 1 6.187 -2.193 -2.199 0.00 0.00 -0.493 OA ENDBRANCH 41 61 ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 10