REMARK Name = BDB035211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 3.524 2.407 3.953 0.00 0.00 -0.124 S ENDROOT BRANCH 1 12 ATOM 2 C LIG 1 6.463 -2.861 0.448 0.00 0.00 +0.086 C ATOM 3 C LIG 1 5.809 -1.882 1.395 0.00 0.00 +0.111 A ATOM 4 N LIG 1 5.577 -0.586 0.988 0.00 0.00 -0.284 N ATOM 5 C LIG 1 5.175 0.374 1.923 0.00 0.00 +0.264 A ATOM 6 O LIG 1 5.297 1.576 1.706 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 4.634 -0.121 3.212 0.00 0.00 +0.078 A ATOM 8 C LIG 1 4.844 -1.480 3.466 0.00 0.00 +0.079 A ATOM 9 C LIG 1 4.394 -2.041 4.665 0.00 0.00 +0.028 A ATOM 10 C LIG 1 3.725 -1.266 5.606 0.00 0.00 +0.003 A ATOM 11 C LIG 1 3.496 0.083 5.346 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.933 0.672 4.146 0.00 0.00 +0.022 A ATOM 13 N LIG 1 5.481 -2.332 2.562 0.00 0.00 -0.234 NA BRANCH 4 14 ATOM 14 C LIG 1 5.969 -0.090 -0.346 0.00 0.00 +0.178 C ATOM 15 C LIG 1 7.295 0.675 -0.264 0.00 0.00 +0.242 C ATOM 16 O LIG 1 8.214 0.345 0.484 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 7.470 1.687 -1.179 0.00 0.00 -0.255 N ATOM 18 H LIG 1 8.361 2.162 -1.141 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 6.703 1.952 -2.286 0.00 0.00 +0.219 C ATOM 20 O LIG 1 7.102 2.711 -3.164 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 5.409 1.182 -2.417 0.00 0.00 +0.099 C ATOM 22 C LIG 1 4.887 0.728 -1.062 0.00 0.00 +0.044 C ENDBRANCH 4 14 ENDBRANCH 1 12 BRANCH 1 23 ATOM 23 C LIG 1 1.869 2.265 3.193 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 1.932 1.858 1.722 0.00 0.00 +0.026 C BRANCH 24 25 ATOM 25 C LIG 1 0.536 1.905 1.087 0.00 0.00 +0.085 C BRANCH 25 26 ATOM 26 N LIG 1 0.569 1.534 -0.335 0.00 0.00 -0.300 NA ATOM 27 C LIG 1 -0.631 2.057 -1.028 0.00 0.00 +0.100 C ATOM 28 C LIG 1 -0.962 1.306 -2.336 0.00 0.00 +0.100 C ATOM 29 N LIG 1 -1.219 -0.130 -2.144 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 -0.589 -0.658 -0.924 0.00 0.00 +0.100 C ATOM 31 C LIG 1 0.721 0.080 -0.559 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 -2.621 -0.534 -2.304 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 C LIG 1 -3.628 0.137 -1.348 0.00 0.00 +0.022 C BRANCH 33 34 ATOM 34 C LIG 1 -5.098 -0.345 -1.465 0.00 0.00 -0.027 C ATOM 35 C LIG 1 -5.956 0.468 -0.455 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -7.431 0.039 -0.511 0.00 0.00 -0.010 C ATOM 37 C LIG 1 -7.533 -1.455 -0.166 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -6.718 -2.282 -1.172 0.00 0.00 -0.010 C ATOM 39 C LIG 1 -7.265 -2.036 -2.588 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -7.156 -0.544 -2.944 0.00 0.00 -0.010 C ATOM 41 C LIG 1 -7.970 0.275 -1.930 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -5.243 -1.848 -1.115 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -5.678 -0.115 -2.883 0.00 0.00 +0.010 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9