REMARK Name = BDB036065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.429 -1.557 0.271 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.838 -0.530 -0.599 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.105 -0.290 -1.758 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.032 -1.055 -2.052 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.465 -2.079 -1.202 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.711 -2.311 -0.036 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.619 -2.843 -1.434 0.00 0.00 -0.329 N ATOM 8 C LIG 1 3.636 -2.295 -2.354 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.982 -3.030 -2.189 0.00 0.00 +0.082 C ATOM 10 C LIG 1 4.788 -4.549 -2.298 0.00 0.00 +0.019 C ATOM 11 C LIG 1 3.667 -5.058 -1.391 0.00 0.00 +0.020 C ATOM 12 C LIG 1 2.368 -4.284 -1.610 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 5.634 -2.666 -0.912 0.00 0.00 -0.092 C ATOM 14 C LIG 1 6.127 -2.350 0.137 0.00 0.00 -0.066 C BRANCH 14 15 ATOM 15 C LIG 1 6.679 -1.953 1.393 0.00 0.00 +0.030 A ATOM 16 C LIG 1 7.814 -1.167 1.464 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.672 -0.620 0.373 0.00 0.00 +0.146 C ATOM 18 N LIG 1 9.660 0.161 1.111 0.00 0.00 -0.282 N ATOM 19 C LIG 1 9.497 0.059 2.483 0.00 0.00 +0.248 C ATOM 20 O LIG 1 10.174 0.563 3.357 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 8.314 -0.778 2.707 0.00 0.00 +0.043 A ATOM 22 C LIG 1 7.728 -1.148 3.904 0.00 0.00 +0.013 A ATOM 23 C LIG 1 6.584 -1.944 3.838 0.00 0.00 +0.002 A ATOM 24 C LIG 1 6.063 -2.342 2.591 0.00 0.00 +0.017 A BRANCH 18 25 ATOM 25 C LIG 1 10.766 0.894 0.497 0.00 0.00 +0.163 C ATOM 26 C LIG 1 11.022 0.502 -0.965 0.00 0.00 +0.240 C ATOM 27 O LIG 1 11.439 -0.608 -1.296 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 10.624 1.402 -1.925 0.00 0.00 -0.255 N ATOM 29 H LIG 1 10.736 1.093 -2.882 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 9.795 2.480 -1.754 0.00 0.00 +0.219 C ATOM 31 O LIG 1 9.256 3.016 -2.719 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 9.515 2.907 -0.334 0.00 0.00 +0.098 C ATOM 33 C LIG 1 10.594 2.411 0.616 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 14 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 2 34 ATOM 34 N LIG 1 -1.970 0.221 -0.230 0.00 0.00 -0.281 N ATOM 35 H LIG 1 -2.433 -0.068 0.633 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.570 1.274 -0.884 0.00 0.00 +0.235 C ATOM 37 O LIG 1 -2.232 1.746 -1.967 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.717 1.905 -0.062 0.00 0.00 +0.149 C ATOM 39 C LIG 1 -4.932 2.240 -0.956 0.00 0.00 +0.061 C ATOM 40 C LIG 1 -6.143 1.871 -0.059 0.00 0.00 +0.037 C ATOM 41 C LIG 1 -7.443 1.594 -0.764 0.00 0.00 -0.017 A ATOM 42 C LIG 1 -8.486 2.193 -0.051 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -9.804 2.036 -0.440 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -10.064 1.301 -1.597 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -9.023 0.714 -2.329 0.00 0.00 +0.020 A ATOM 46 CL LIG 1 -11.691 1.103 -2.128 0.00 0.00 -0.083 Cl ATOM 47 N LIG 1 -8.056 2.828 1.141 0.00 0.00 -0.343 N ATOM 48 H LIG 1 -8.572 3.691 1.302 0.00 0.00 +0.146 HD ATOM 49 C LIG 1 -7.698 0.849 -1.906 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -6.609 2.998 0.912 0.00 0.00 +0.115 C ATOM 51 C LIG 1 -5.585 0.608 0.660 0.00 0.00 +0.068 C ATOM 52 N LIG 1 -4.192 0.972 1.007 0.00 0.00 -0.301 NA ATOM 53 H LIG 1 -4.189 1.471 1.898 0.00 0.00 +0.123 HD BRANCH 39 54 ATOM 54 C LIG 1 -4.931 3.610 -1.616 0.00 0.00 -0.005 A ATOM 55 C LIG 1 -5.447 3.742 -2.918 0.00 0.00 +0.145 A ATOM 56 F LIG 1 -5.917 2.654 -3.550 0.00 0.00 -0.204 F ATOM 57 C LIG 1 -5.475 4.976 -3.570 0.00 0.00 +0.076 A ATOM 58 CL LIG 1 -6.120 5.113 -5.161 0.00 0.00 -0.081 Cl ATOM 59 C LIG 1 -4.982 6.111 -2.933 0.00 0.00 +0.023 A ATOM 60 C LIG 1 -4.461 6.006 -1.645 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -4.433 4.768 -0.993 0.00 0.00 +0.007 A ENDBRANCH 39 54 BRANCH 51 62 ATOM 62 C LIG 1 -6.376 0.108 1.890 0.00 0.00 +0.025 C BRANCH 62 63 ATOM 63 C LIG 1 -6.045 -1.314 2.437 0.00 0.00 -0.036 C ATOM 64 C LIG 1 -6.946 -1.565 3.665 0.00 0.00 +0.010 C ATOM 65 C LIG 1 -4.582 -1.453 2.884 0.00 0.00 +0.010 C ATOM 66 C LIG 1 -6.355 -2.392 1.384 0.00 0.00 +0.010 C ENDBRANCH 62 63 ENDBRANCH 51 62 ENDBRANCH 36 38 ENDBRANCH 2 34 BRANCH 1 68 ATOM 67 C LIG 1 -0.848 -2.791 2.271 0.00 0.00 +0.277 C ATOM 68 O LIG 1 -1.201 -1.725 1.398 0.00 0.00 -0.493 OA ENDBRANCH 1 68 TORSDOF 10