REMARK Name = BDB033233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.928 1.606 -0.730 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.512 1.760 -0.957 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.282 0.493 -0.100 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.949 0.806 1.371 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -0.234 -0.384 2.007 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.050 -0.703 1.357 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.057 -0.385 -0.084 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.329 -0.544 -0.708 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.773 0.208 -0.393 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.050 2.244 0.307 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.713 2.514 0.027 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.138 3.662 0.452 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.886 4.491 1.196 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.160 4.295 1.559 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.713 3.156 1.104 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.728 1.131 -0.105 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.210 -0.311 -1.931 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.996 0.992 -1.452 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.114 2.069 -2.341 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.401 1.833 -3.689 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.570 0.530 -4.147 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.840 0.317 -5.441 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.474 -0.550 -3.283 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.063 -1.698 -0.060 0.00 0.00 -0.286 N ATOM 25 C LIG 1 -6.091 -1.475 -1.038 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.126 -2.217 -1.204 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -9.481 -1.877 -0.569 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.365 -0.998 0.001 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.707 -0.501 1.405 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.804 -2.830 0.856 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 C LIG 1 -5.832 -2.535 2.005 0.00 0.00 +0.405 C ATOM 32 F LIG 1 -5.642 -3.652 2.751 0.00 0.00 -0.169 F ATOM 33 F LIG 1 -4.621 -2.113 1.592 0.00 0.00 -0.169 F ATOM 34 F LIG 1 -6.333 -1.592 2.837 0.00 0.00 -0.169 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 2.188 -0.085 2.071 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 3.587 -0.524 1.567 0.00 0.00 +0.132 C ATOM 37 O LIG 1 3.913 0.184 0.359 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 5.154 -0.240 -0.209 0.00 0.00 +0.180 C ATOM 39 C LIG 1 6.326 0.038 0.745 0.00 0.00 +0.103 C ATOM 40 C LIG 1 6.042 -0.585 2.116 0.00 0.00 +0.025 C ATOM 41 C LIG 1 4.654 -0.199 2.618 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.616 -0.517 0.254 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 7.579 -1.527 0.108 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.231 0.171 -1.145 0.00 0.00 +0.097 S ATOM 45 O LIG 1 8.185 1.606 -1.036 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.629 -0.546 -2.242 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.828 -0.342 -0.986 0.00 0.00 -0.162 NA ATOM 48 C LIG 1 10.626 -0.195 -2.246 0.00 0.00 +0.138 C ATOM 49 C LIG 1 12.018 -0.809 -2.049 0.00 0.00 +0.177 C ATOM 50 O LIG 1 12.712 -0.190 -0.956 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 11.966 -0.347 0.261 0.00 0.00 +0.177 C ATOM 52 C LIG 1 10.577 0.292 0.148 0.00 0.00 +0.138 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 12