REMARK Name = BDB025795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.759 0.287 -0.274 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.298 -1.022 -0.272 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.420 -2.106 -0.318 0.00 0.00 +0.064 A ATOM 4 C LIG 1 0.957 -1.893 -0.373 0.00 0.00 +0.133 A ATOM 5 F LIG 1 1.751 -2.973 -0.429 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.517 -0.605 -0.378 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.626 0.484 -0.322 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.702 -1.178 -0.192 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.140 -1.445 1.202 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.659 -1.779 1.232 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.116 -1.958 2.681 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.007 -3.004 0.459 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -6.337 -2.879 -0.142 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.987 -3.307 -0.570 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -3.308 -2.074 -1.206 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 16 ATOM 16 C LIG 1 2.971 -0.393 -0.438 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.889 -1.147 0.266 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.229 -0.965 0.231 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.709 0.017 -0.546 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.903 0.804 -1.276 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.570 0.585 -1.205 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 7.073 0.208 -0.624 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.534 1.444 -1.262 0.00 0.00 +0.136 C ATOM 24 C LIG 1 9.069 1.501 -1.220 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.611 1.477 0.111 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.775 0.789 1.055 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.928 -0.335 0.436 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 6 16 BRANCH 1 29 ATOM 28 C LIG 1 -1.514 2.698 -0.234 0.00 0.00 +0.273 C ATOM 29 N LIG 1 -1.701 1.330 -0.232 0.00 0.00 -0.278 N ATOM 30 H LIG 1 -2.671 1.010 -0.215 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.417 3.249 -0.287 0.00 0.00 -0.268 OA BRANCH 28 35 ATOM 32 C LIG 1 -6.379 3.252 0.057 0.00 0.00 +0.066 C ATOM 33 C LIG 1 -4.977 3.734 -0.028 0.00 0.00 +0.046 A ATOM 34 N LIG 1 -3.956 2.799 -0.086 0.00 0.00 -0.240 NA ATOM 35 C LIG 1 -2.788 3.417 -0.163 0.00 0.00 +0.163 A ATOM 36 S LIG 1 -2.850 5.128 -0.171 0.00 0.00 -0.071 S ATOM 37 C LIG 1 -4.559 5.051 -0.067 0.00 0.00 +0.070 A ENDBRANCH 28 35 ENDBRANCH 1 29 TORSDOF 5