REMARK Name = BDB039530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.317 0.705 -1.785 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.492 1.815 -1.299 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.313 1.348 -0.431 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -0.089 -0.107 -0.729 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -1.302 -0.490 0.066 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.420 -0.802 1.424 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -2.689 -1.061 1.953 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.781 -0.982 1.097 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -5.204 -1.188 1.389 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -5.657 -1.409 2.495 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -5.884 -1.059 0.185 0.00 0.00 -0.281 N ATOM 12 C LIG 1 -5.006 -0.614 -0.892 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -3.669 -0.658 -0.252 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -2.422 -0.422 -0.758 0.00 0.00 +0.130 A ATOM 15 O LIG 1 -2.149 -0.076 -2.050 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -0.711 -0.248 -2.145 0.00 0.00 +0.240 C ATOM 17 C LIG 1 1.123 -1.042 -0.537 0.00 0.00 +0.030 C ATOM 18 C LIG 1 2.469 -0.346 -0.788 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -7.335 -0.970 0.066 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -7.850 0.395 0.549 0.00 0.00 +0.240 C ATOM 21 O LIG 1 -7.202 1.437 0.463 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -9.154 0.424 0.989 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -9.501 1.329 1.276 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -10.065 -0.602 0.999 0.00 0.00 +0.219 C ATOM 25 O LIG 1 -11.238 -0.403 1.303 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -9.572 -1.951 0.532 0.00 0.00 +0.098 C ATOM 27 C LIG 1 -8.079 -2.105 0.770 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 1 28 ATOM 28 C LIG 1 3.570 1.133 -2.421 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 4.614 1.762 -1.523 0.00 0.00 -0.033 A ATOM 30 C LIG 1 5.538 0.963 -0.827 0.00 0.00 +0.013 A ATOM 31 C LIG 1 6.511 1.531 0.009 0.00 0.00 -0.015 A ATOM 32 C LIG 1 6.557 2.925 0.136 0.00 0.00 +0.008 A ATOM 33 C LIG 1 5.652 3.732 -0.556 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.688 3.154 -1.381 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 C LIG 1 7.464 0.702 0.728 0.00 0.00 +0.020 A ATOM 36 C LIG 1 7.233 -0.587 1.165 0.00 0.00 +0.116 A ATOM 37 N LIG 1 8.373 -0.988 1.801 0.00 0.00 -0.274 N ATOM 38 C LIG 1 8.614 -2.262 2.432 0.00 0.00 +0.172 C ATOM 39 N LIG 1 9.337 -0.051 1.815 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 8.782 0.975 1.164 0.00 0.00 +0.142 A ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 4