REMARK Name = BDB033325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.708 1.050 1.281 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.883 -0.311 0.860 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.342 -0.362 0.679 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.687 -1.646 1.188 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.830 -1.523 1.035 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.274 -1.241 -0.340 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.169 -0.959 -1.262 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.845 0.048 -0.721 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.354 0.811 1.696 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.993 1.789 1.776 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.619 1.866 1.979 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.100 2.776 2.836 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.960 3.561 3.503 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.294 3.539 3.397 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.783 2.632 2.532 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.592 0.895 0.938 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.394 0.281 -1.202 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.782 1.248 -0.384 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.409 2.474 -0.950 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.623 2.709 -2.312 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.193 1.721 -3.108 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.376 1.952 -4.414 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.569 0.499 -2.571 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.002 -1.376 -0.256 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.705 -1.050 -0.666 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.761 -1.837 -0.621 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -9.187 -0.489 -0.168 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.746 -0.092 -1.531 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.998 0.719 0.746 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.958 -2.783 1.779 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.177 -2.732 0.275 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.320 -0.200 -0.385 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.672 -0.627 0.250 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.351 -1.597 -0.570 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.292 -1.022 -1.481 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.479 -0.417 -0.705 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.014 0.216 0.615 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.547 0.607 0.534 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.473 -1.475 -0.370 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 7.025 -2.376 -0.185 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.742 -1.674 -1.439 0.00 0.00 +0.098 S ATOM 42 O LIG 1 8.197 -1.563 -2.772 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 9.498 -2.825 -1.019 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 9.624 -0.284 -1.107 0.00 0.00 -0.164 NA ATOM 45 C LIG 1 10.459 -0.246 0.126 0.00 0.00 +0.078 C ATOM 46 C LIG 1 9.652 -0.032 1.393 0.00 0.00 +0.026 C ATOM 47 C LIG 1 11.389 0.938 -0.140 0.00 0.00 +0.022 C ATOM 48 C LIG 1 11.744 0.747 -1.599 0.00 0.00 +0.019 C ATOM 49 C LIG 1 10.458 0.225 -2.231 0.00 0.00 +0.111 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11