REMARK Name = BDB030435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 2.144 -0.115 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.079 2.396 0.223 0.00 0.00 +0.129 A ATOM 3 F LIG 1 -2.405 3.559 0.805 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -3.091 1.472 -0.034 0.00 0.00 +0.062 A ATOM 5 C LIG 1 -2.810 0.244 -0.645 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.465 -0.023 -0.995 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.459 0.934 -0.762 0.00 0.00 +0.021 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.101 -1.317 -1.638 0.00 0.00 +0.243 C ATOM 9 O LIG 1 -1.899 -1.933 -2.336 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 0.151 -1.814 -1.394 0.00 0.00 -0.325 N ATOM 11 H LIG 1 0.714 -1.506 -0.599 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 0.318 -2.761 -1.706 0.00 0.00 +0.145 HD ENDBRANCH 6 8 BRANCH 5 13 ATOM 13 N LIG 1 -3.817 -0.718 -0.865 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -3.580 -1.385 -1.612 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.046 -0.999 -0.240 0.00 0.00 +0.067 A ATOM 16 C LIG 1 -6.028 -1.708 -0.954 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -5.760 -2.133 -2.199 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -7.282 -1.987 -0.416 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -7.578 -1.549 0.870 0.00 0.00 +0.016 A ATOM 20 I LIG 1 -9.439 -1.951 1.699 0.00 0.00 -0.044 I ATOM 21 C LIG 1 -6.627 -0.843 1.607 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -5.370 -0.569 1.050 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 0.298 3.196 0.189 0.00 0.00 +0.076 C BRANCH 23 27 ATOM 24 C LIG 1 3.342 1.231 1.310 0.00 0.00 +0.175 A ATOM 25 C LIG 1 2.052 1.753 1.289 0.00 0.00 +0.168 A ATOM 26 F LIG 1 1.136 1.313 2.165 0.00 0.00 -0.202 F ATOM 27 C LIG 1 1.714 2.693 0.317 0.00 0.00 -0.003 A ATOM 28 C LIG 1 2.720 3.115 -0.559 0.00 0.00 +0.026 A ATOM 29 C LIG 1 3.991 2.563 -0.438 0.00 0.00 +0.113 A ATOM 30 N LIG 1 4.321 1.619 0.471 0.00 0.00 -0.236 NA BRANCH 24 31 ATOM 31 N LIG 1 3.659 0.127 2.148 0.00 0.00 -0.187 N ATOM 32 H LIG 1 3.111 0.162 3.007 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 3.343 -1.358 1.439 0.00 0.00 +0.110 S ATOM 34 O LIG 1 3.554 -2.364 2.450 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 2.097 -1.302 0.705 0.00 0.00 -0.138 OA BRANCH 33 36 ATOM 36 N LIG 1 4.565 -1.513 0.314 0.00 0.00 -0.177 NA ATOM 37 H LIG 1 4.365 -2.305 -0.296 0.00 0.00 +0.149 HD BRANCH 36 39 ATOM 38 C LIG 1 6.907 -1.403 -0.335 0.00 0.00 +0.022 C ATOM 39 C LIG 1 5.944 -1.534 0.833 0.00 0.00 +0.104 C ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 9